From 43228a22b4b8c7d81e75fa5854e10139609ed698 Mon Sep 17 00:00:00 2001 From: Hubertus van Dam Date: Wed, 9 Apr 2025 09:39:29 +0200 Subject: [PATCH] Fix for "too many open files error" --- QA/tests/neb-h3/neb-h3.nw | 43 + QA/tests/neb-h3/neb-h3.out | 222279 ++++++++++++++++++++++++++++ QA/tests/neb-h3/neb-h3.out-error | 190596 ++++++++++++++++++++++++ src/util/util_file_name.F | 3 + 4 files changed, 412921 insertions(+) create mode 100644 QA/tests/neb-h3/neb-h3.nw create mode 100644 QA/tests/neb-h3/neb-h3.out create mode 100644 QA/tests/neb-h3/neb-h3.out-error diff --git a/QA/tests/neb-h3/neb-h3.nw b/QA/tests/neb-h3/neb-h3.nw new file mode 100644 index 0000000000..2b1ad70313 --- /dev/null +++ b/QA/tests/neb-h3/neb-h3.nw @@ -0,0 +1,43 @@ +echo +memory noverify +start mcscf_lih2_sto3g_neb_dat +basis + * library sto-3g +end + +geometry units angstroms print xyz noautosym +H 0.0000000000 0.0000000000 3.0 +H 0.0000000000 0.0000000000 2.254 +H 0.0000000000 0.0000000000 -3.0 +end + +geometry endgeom units angstroms print xyz noautosym +H 0.0000000000 0.0000000000 3.0 +H 0.0000000000 0.0000000000 -2.254 +H 0.0000000000 0.0000000000 -3.0 +end + +scf + rohf + nopen 1 + doublet +end + +mcscf + active 13 + actelec 5 + multiplicity 2 +end + +neb + maxiter 35 + nbeads 31 + stepsize 0.10 + kbeads 0.1 + freeze1 .true. + freezeN .true. +end + +task scf energy +#task mcscf energy +task scf neb ignore diff --git a/QA/tests/neb-h3/neb-h3.out b/QA/tests/neb-h3/neb-h3.out new file mode 100644 index 0000000000..6cf7d5a992 --- /dev/null +++ b/QA/tests/neb-h3/neb-h3.out @@ -0,0 +1,222279 @@ + argument 1 = neb-h3.nw + + + +============================== echo of input deck ============================== +echo +memory noverify +start mcscf_lih2_sto3g_neb_dat +basis + * library sto-3g +end + +geometry units angstroms print xyz noautosym +H 0.0000000000 0.0000000000 3.0 +H 0.0000000000 0.0000000000 2.254 +H 0.0000000000 0.0000000000 -3.0 +end + +geometry endgeom units angstroms print xyz noautosym +H 0.0000000000 0.0000000000 3.0 +H 0.0000000000 0.0000000000 -2.254 +H 0.0000000000 0.0000000000 -3.0 +end + +scf + rohf + nopen 1 + doublet +end + +mcscf + active 13 + actelec 5 + multiplicity 2 +end + +neb + maxiter 35 + nbeads 31 + stepsize 0.10 + kbeads 0.1 + freeze1 .true. + freezeN .true. +end + +task scf energy +#task mcscf energy +task scf neb ignore +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lima-apptainer-al9 + program = ../../../bin/LINUX64/nwchem + date = Wed Apr 9 09:33:47 2025 + + compiled = Wed_Apr_09_09:25:38_2025 + source = /Users/hubertusvandam/Documents/nwchem-1-fix-eaf.nosync + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5727-gb8c49d1d90 + ga revision = 5.9.0 + use scalapack = F + input = neb-h3.nw + prefix = mcscf_lih2_sto3g_neb_dat. + data base = ./mcscf_lih2_sto3g_neb_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = no + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 0.00000000 0.00000000 2.24866667 + 2 H 1.0000 0.00000000 0.00000000 1.50266667 + 3 H 1.0000 0.00000000 0.00000000 -3.75133333 + + Atomic Mass + ----------- + + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.8982680171 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + + XYZ format geometry + ------------------- + 3 + geometry + H 0.00000000 0.00000000 2.24866667 + H 0.00000000 0.00000000 1.50266667 + H 0.00000000 0.00000000 -3.75133333 + + + Scaling coordinates for geometry "endgeom" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "endgeom" -> " " + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 0.00000000 0.00000000 3.75133333 + 2 H 1.0000 0.00000000 0.00000000 -1.50266667 + 3 H 1.0000 0.00000000 0.00000000 -2.24866667 + + Atomic Mass + ----------- + + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.8982680171 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + endgeom + H 0.00000000 0.00000000 3.75133333 + H 0.00000000 0.00000000 -1.50266667 + H 0.00000000 0.00000000 -2.24866667 + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = atomic + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1.39974555 + + Non-variational initial energy + ------------------------------ + + Total energy = -0.989507 + 1-e energy = -3.078570 + 2-e energy = 1.190795 + HOMO = -0.079279 + LUMO = 0.588042 + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829965477 1.23D-04 1.07D-04 0.1 + 2 -1.5829965516 1.30D-06 1.14D-06 0.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582996551610 + One-electron energy = -3.343526339085 + Two-electron energy = 0.862261770367 + Nuclear repulsion energy = 0.898268017108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5761 + 2 -0.0795 + 3 0.6650 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.760783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549492 1 H s 2 0.549492 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.954330D-02 + MO Center= 0.0D+00, 0.0D+00, -3.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.649794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.205517 1 H s 2 -1.205517 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 76.972020136171 0.000000000000 0.000000000000 + 0.000000000000 76.972020136171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 7.088992 -0.000000 + + 2 2 0 0 -2.023830 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023830 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707491 -50.903333 76.374391 + + + Parallel integral file used 1 records with 0 large values + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + + + NWChem Minimum Energy Pathway Program (NEB) + ------------------------------------------- + + + neb: NEW NEB CHAIN, INITIALIZING + - Generating initial path by linear interpolation + + number images = 31 + + neb_start (geometry) geometry --> neb_end (endgeom) geometry + +neb: maximum gradient threshold (gmax) = 0.000450 +neb: rms gradient threshold (grms) = 0.000300 +neb: maximum cartesian step threshold (xmax) = 0.000180 +neb: rms cartesian step threshold (xrms) = 0.000120 + +neb: step size (stepsize) = 0.100000 +neb: fixed trust radius (trust) = 0.100000 +neb: maximum number of steps (maxiter) = 35 +neb: number of images in path (nbeads) = 31 +neb: number of histories (nhist) = 5 +neb: number of atoms = 3 +neb: system type = 0 +neb: NEB spring constant in a.u. (kbeads) = 0.100000 +neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) +neb: NEB movecs filename = mcscf_lih2_sto3g_neb_dat.movecs +neb: First Replica = frozen +neb: Last Replica = frozen + + + neb: Calculating Initial Path Energy + neb: running bead 1 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829965516 1.30D-06 1.14D-06 0.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582996551610 + One-electron energy = -3.343526339085 + Two-electron energy = 0.862261770367 + Nuclear repulsion energy = 0.898268017108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5761 + 2 -0.0795 + 3 0.6650 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.760783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549492 1 H s 2 0.549492 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.954330D-02 + MO Center= 0.0D+00, 0.0D+00, -3.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.649794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.205517 1 H s 2 -1.205517 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 76.972020136171 0.000000000000 0.000000000000 + 0.000000000000 76.972020136171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 7.088992 -0.000000 + + 2 2 0 0 -2.023830 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023830 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707491 -50.903333 76.374391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.249364 0.000000 0.000000 0.033074 + 2 H 0.000000 0.000000 2.839628 0.000000 0.000000 -0.033074 + 3 H 0.000000 0.000000 -7.088992 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 1 + neb: final energy -1.5829965516097035 + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5593512984 4.79D-05 3.89D-05 0.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.559351298398 + One-electron energy = -3.178419731882 + Two-electron energy = 0.836763993203 + Nuclear repulsion energy = 0.782304440281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5190 + 2 -0.0796 + 3 0.5314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.189745D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566226 1 H s 2 0.566226 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963987D-02 + MO Center= 0.0D+00, 0.0D+00, -3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.313593D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.065419 1 H s 2 -1.065419 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.400880290447 0.000000000000 0.000000000000 + 0.000000000000 75.400880290447 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.994338 -0.000000 + + 2 2 0 0 -2.040000 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040000 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.626215 -49.570285 74.815449 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.344018 0.000000 0.000000 0.120577 + 2 H 0.000000 0.000000 2.650320 0.000000 0.000000 -0.120577 + 3 H 0.000000 0.000000 -6.994338 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5593512983982378 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5192647675 1.17D-04 9.30D-05 0.4 + 2 -1.5192647721 9.88D-07 7.89D-07 0.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.519264772093 + One-electron energy = -3.032760943120 + Two-electron energy = 0.812822512211 + Nuclear repulsion energy = 0.700673658816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4700 + 2 -0.0797 + 3 0.4281 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.700380D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.583312 1 H s 2 0.583312 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973705D-02 + MO Center= 0.0D+00, 0.0D+00, -3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.280794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.970823 1 H s 2 -0.970823 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.938094916842 0.000000000000 0.000000000000 + 0.000000000000 73.938094916842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.899683 0.000000 + + 2 2 0 0 -2.052050 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052050 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.549425 -48.255156 73.364021 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.438672 0.000000 0.000000 0.156391 + 2 H 0.000000 0.000000 2.461011 0.000000 0.000000 -0.156391 + 3 H 0.000000 0.000000 -6.899684 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5192647720934442 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4727089660 1.03D-04 7.79D-05 0.4 + 2 -1.4727089700 6.93D-07 5.26D-07 0.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472708969958 + One-electron energy = -2.904633695849 + Two-electron energy = 0.791396570867 + Nuclear repulsion energy = 0.640528155025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4274 + 2 -0.0798 + 3 0.3457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.273547D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.600053 1 H s 2 0.600053 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982834D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.456958D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.904353 1 H s 2 -0.904353 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.583664015356 0.000000000000 0.000000000000 + 0.000000000000 72.583664015356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.805028 -0.000000 + + 2 2 0 0 -2.059183 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059183 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482975 -46.957945 72.020107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.533327 0.000000 0.000000 0.168690 + 2 H 0.000000 0.000000 2.271703 0.000000 0.000000 -0.168690 + 3 H 0.000000 0.000000 -6.805029 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.4727089699576235 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4247139909 1.49D-04 1.09D-04 0.5 + 2 -1.4247139998 7.19D-07 5.30D-07 0.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.424713999795 + One-electron energy = -2.792546937612 + Two-electron energy = 0.773070195717 + Nuclear repulsion energy = 0.594762742101 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3896 + 2 -0.0799 + 3 0.2792 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.895976D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615904 1 H s 2 0.615904 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990848D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.791739D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856289 1 H s 2 -0.856290 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.337587585989 0.000000000000 0.000000000000 + 0.000000000000 71.337587585989 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.710372 -0.000000 + + 2 2 0 0 -2.061269 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061269 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430905 -45.678651 70.783705 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.627981 0.000000 0.000000 0.167636 + 2 H 0.000000 0.000000 2.082394 0.000000 0.000000 -0.167636 + 3 H 0.000000 0.000000 -6.710375 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4247139997950349 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3782541872 2.12D-04 1.51D-04 0.5 + 2 -1.3782542068 6.58D-07 4.64D-07 0.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378254206798 + One-electron energy = -2.695425166168 + Two-electron energy = 0.758036328941 + Nuclear repulsion energy = 0.559134630429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3560 + 2 -0.0800 + 3 0.2254 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.560381D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630499 1 H s 2 0.630499 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997368D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.253521D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.820758 1 H s 2 -0.820758 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.199865628741 0.000000000000 0.000000000000 + 0.000000000000 70.199865628741 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.615714 -0.000000 + + 2 2 0 0 -2.058795 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058795 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395503 -44.417274 69.654817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.722635 0.000000 0.000000 0.158606 + 2 H 0.000000 0.000000 1.893086 0.000000 0.000000 -0.158605 + 3 H 0.000000 0.000000 -6.615721 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.3782542067982413 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3350445452 3.00D-04 2.16D-04 0.5 + 2 -1.3350445871 4.75D-07 3.24D-07 0.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.335044587084 + One-electron energy = -2.612189843196 + Two-electron energy = 0.746185529740 + Nuclear repulsion energy = 0.530959726371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3262 + 2 -0.0800 + 3 0.1818 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.262476D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.643634 1 H s 2 0.643634 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002155D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.817712D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.794029 1 H s 2 -0.794030 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.170498143612 0.000000000000 0.000000000000 + 0.000000000000 69.170498143612 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.521051 0.000000 + + 2 2 0 0 -2.052644 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052644 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377574 -43.173811 68.633441 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.817289 0.000000 0.000000 0.145236 + 2 H 0.000000 0.000000 1.703777 0.000000 0.000000 -0.145235 + 3 H 0.000000 0.000000 -6.521066 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3350445870844760 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2959535479 4.19D-04 3.09D-04 0.6 + 2 -1.2959536352 5.72D-07 5.64D-07 0.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.295953635179 + One-electron energy = -2.541652818787 + Two-electron energy = 0.737236153641 + Nuclear repulsion energy = 0.508463029966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2999 + 2 -0.0801 + 3 0.1464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.999144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.655223 1 H s 2 0.655223 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005069D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.464134D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.773654 1 H s 2 -0.773656 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.249485130601 0.000000000000 0.000000000000 + 0.000000000000 68.249485130601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.426378 0.000000 + + 2 2 0 0 -2.043867 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043867 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376747 -41.948259 67.719579 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.911944 0.000000 0.000000 0.129912 + 2 H 0.000000 0.000000 1.514468 0.000000 0.000000 -0.129911 + 3 H 0.000000 0.000000 -6.426412 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.2959536351793166 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2613027215 5.81D-04 4.37D-04 0.6 + 2 -1.2613028989 1.12D-06 1.03D-06 0.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261302898912 + One-electron energy = -2.482579231793 + Two-electron energy = 0.730846297280 + Nuclear repulsion energy = 0.490430035601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2768 + 2 -0.0801 + 3 0.1176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.767636D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665267 1 H s 2 0.665268 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006071D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.176469D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.757978 1 H s 2 -0.757984 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.436826589710 0.000000000000 0.000000000000 + 0.000000000000 67.436826589710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 6.331681 0.000000 + + 2 2 0 0 -2.033491 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033491 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391660 -40.740615 66.913231 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.006598 0.000000 0.000000 0.114168 + 2 H 0.000000 0.000000 1.325160 0.000000 0.000000 -0.114166 + 3 H 0.000000 0.000000 -6.331758 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2613028989119177 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2310596193 7.97D-04 6.08D-04 0.7 + 2 -1.2310599715 2.60D-06 2.33D-06 0.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.231059971517 + One-electron energy = -2.433751631785 + Two-electron energy = 0.726683317089 + Nuclear repulsion energy = 0.476008343178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2565 + 2 -0.0801 + 3 0.0942 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.565196D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673823 1 H s 2 0.673824 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005197D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.416521D-02 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.745854 1 H s 2 -0.745866 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.732522520937 0.000000000000 0.000000000000 + 0.000000000000 66.732522520937 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 6.236937 0.000000 + + 2 2 0 0 -2.022422 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022422 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.420170 -39.550876 66.214395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.101252 0.000000 0.000000 0.098999 + 2 H 0.000000 0.000000 1.135851 0.000000 0.000000 -0.098997 + 3 H 0.000000 0.000000 -6.237104 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2310599715173225 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2049667299 1.08D-03 8.36D-04 0.7 + 2 -1.2049674126 4.76D-06 4.41D-06 0.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.204967412627 + One-electron energy = -2.394011485445 + Two-electron energy = 0.724454744724 + Nuclear repulsion energy = 0.464589328093 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2389 + 2 -0.0800 + 3 0.0749 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.388965D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680986 1 H s 2 0.680989 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002531D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.492214D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736459 1 H s 2 -0.736484 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.136572924283 0.000000000000 0.000000000000 + 0.000000000000 66.136572924283 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 6.142095 -0.000000 + + 2 2 0 0 -2.011385 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011385 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.459499 -38.379047 65.623072 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.195907 0.000000 0.000000 0.085012 + 2 H 0.000000 0.000000 0.946543 0.000000 0.000000 -0.085007 + 3 H 0.000000 0.000000 -6.142449 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2049674126274201 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1826418326 1.46D-03 1.13D-03 0.7 + 2 -1.1826431270 9.45D-06 8.98D-06 0.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.182643127019 + One-electron energy = -2.362295167944 + Two-electron energy = 0.723917133486 + Nuclear repulsion energy = 0.455734907439 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2236 + 2 -0.0800 + 3 0.0591 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.236081D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686877 1 H s 2 0.686883 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998163D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.908042D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729185 1 H s 2 -0.729237 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.648977799748 0.000000000000 0.000000000000 + 0.000000000000 65.648977799748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 6.047059 -0.000000 + + 2 2 0 0 -2.000916 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.000916 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.506535 -37.225157 65.139263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.290561 0.000000 0.000000 0.072491 + 2 H 0.000000 0.000000 0.757234 0.000000 0.000000 -0.072482 + 3 H 0.000000 0.000000 -6.047795 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1826431270191518 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1636566941 1.95D-03 1.52D-03 0.8 + 2 -1.1636590915 3.05D-06 2.55D-06 0.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163659091525 + One-electron energy = -2.337668717306 + Two-electron energy = 0.724878652281 + Nuclear repulsion energy = 0.449130973501 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2104 + 2 -0.0799 + 3 0.0460 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.103846D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691627 1 H s 2 0.691649 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992010D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999949 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.597517D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723572 1 H s 2 -0.723668 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.269737147332 0.000000000000 0.000000000000 + 0.000000000000 65.269737147332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000054 5.951648 0.000000 + + 2 2 0 0 -1.991374 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991374 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557694 -36.089298 64.762967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.385215 0.000000 0.000000 0.061493 + 2 H 0.000000 0.000000 0.567926 0.000000 0.000000 -0.061475 + 3 H 0.000000 0.000000 -5.953141 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1636590915248823 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1475888604 2.57D-03 2.00D-03 0.8 + 2 -1.1475931952 4.42D-06 3.89D-06 0.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147593195201 + One-electron energy = -2.319348295588 + Two-electron energy = 0.727197766415 + Nuclear repulsion energy = 0.444557333972 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1990 + 2 -0.0798 + 3 0.0351 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989854D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695382 1 H s 2 0.695423 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.983952D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999899 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.508558D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719246 1 H s 2 -0.719435 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.998850967035 0.000000000000 0.000000000000 + 0.000000000000 64.998850967035 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000129 5.855526 0.000000 + + 2 2 0 0 -1.982969 -0.649462 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982969 -0.649462 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610554 -34.971700 64.494184 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.479869 0.000000 0.000000 0.051942 + 2 H 0.000000 0.000000 0.378617 0.000000 0.000000 -0.051909 + 3 H 0.000000 0.000000 -5.858487 0.000000 0.000000 -0.000033 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1475931952010339 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1340467215 3.35D-03 2.61D-03 0.8 + 2 -1.1340543831 6.51D-06 6.10D-06 0.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134054383128 + One-electron energy = -2.306712784616 + Two-electron energy = 0.730790033708 + Nuclear repulsion energy = 0.441868367779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1892 + 2 -0.0797 + 3 0.0260 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.892044D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698269 1 H s 2 0.698349 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973307D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999807 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.601106D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715906 1 H s 2 -0.716273 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.836319258856 0.000000000000 0.000000000000 + 0.000000000000 64.836319258856 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000267 5.758089 0.000000 + + 2 2 0 0 -1.975791 -0.649404 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975791 -0.649404 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.662504 -33.872899 64.332914 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.574524 0.000000 0.000000 0.043712 + 2 H 0.000000 0.000000 0.189309 0.000000 0.000000 -0.043654 + 3 H 0.000000 0.000000 -5.763832 0.000000 0.000000 -0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1340543831281340 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1226763596 4.33D-03 3.36D-03 0.9 + 2 -1.1226896285 1.05D-05 1.03D-05 0.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122689628507 + One-electron energy = -2.299301178600 + Two-electron energy = 0.735630509260 + Nuclear repulsion energy = 0.440981040833 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1809 + 2 -0.0796 + 3 0.0185 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.808720D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700399 1 H s 2 0.700550 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.958779D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999636 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.845291D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713289 1 H s 2 -0.713989 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.782142022797 0.000000000000 0.000000000000 + 0.000000000000 64.782142022797 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000495 5.658270 0.000000 + + 2 2 0 0 -1.969848 -0.649300 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969848 -0.649300 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.711900 -32.794044 64.279158 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.669178 0.000000 0.000000 0.036678 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.036575 + 3 H 0.000000 0.000000 -5.669178 0.000000 0.000000 -0.000103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1226896285066135 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1131610048 5.55D-03 4.28D-03 0.9 + 2 -1.1131836313 1.91D-05 1.91D-05 0.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.113183631323 + One-electron energy = -2.296812011494 + Two-electron energy = 0.741760012392 + Nuclear repulsion energy = 0.441868367779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1739 + 2 -0.0794 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.738597D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701847 1 H s 2 0.702125 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938140D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999327 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.220470D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711151 1 H s 2 -0.712458 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.836319258856 0.000000000000 0.000000000000 + 0.000000000000 64.836319258856 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000826 5.554208 0.000000 + + 2 2 0 0 -1.965098 -0.649121 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965098 -0.649121 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.757985 -31.737471 64.332914 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.763832 0.000000 0.000000 0.030721 + 2 H 0.000000 0.000000 -0.189309 0.000000 0.000000 -0.030541 + 3 H 0.000000 0.000000 -5.574524 0.000000 0.000000 -0.000180 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1131836313229750 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1052209618 7.08D-03 5.40D-03 1.0 + 2 -1.1052592621 3.88D-05 3.82D-05 1.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.105259262118 + One-electron energy = -2.299110790514 + Two-electron energy = 0.749294194425 + Nuclear repulsion energy = 0.444557333972 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1681 + 2 -0.0791 + 3 0.0072 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.680926D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702629 1 H s 2 0.703136 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.907946D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998770 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.155975D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709234 1 H s 2 -0.711634 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.998850967035 0.000000000000 0.000000000000 + 0.000000000000 64.998850967035 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001231 5.442654 0.000000 + + 2 2 0 0 -1.961483 -0.648824 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961483 -0.648824 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.800965 -30.707782 64.494184 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.858487 0.000000 0.000000 0.025730 + 2 H 0.000000 0.000000 -0.378617 0.000000 0.000000 -0.025411 + 3 H 0.000000 0.000000 -5.479869 0.000000 0.000000 -0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1052592621176092 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0986181256 9.01D-03 6.80D-03 1.0 + 2 -1.0986832615 8.37D-05 8.05D-05 1.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098683261500 + One-electron energy = -2.306255076914 + Two-electron energy = 0.758440841913 + Nuclear repulsion energy = 0.449130973501 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1636 + 2 -0.0786 + 3 0.0033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.635775D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702670 1 H s 2 0.703592 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.863376D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997767 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.315805D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711566 2 H s 1 0.707228 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.269737147332 0.000000000000 0.000000000000 + 0.000000000000 65.269737147332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001563 5.317850 0.000000 + + 2 2 0 0 -1.958967 -0.648348 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958967 -0.648348 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.842080 -29.713907 64.762967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.953141 0.000000 0.000000 0.021593 + 2 H 0.000000 0.000000 -0.567926 0.000000 0.000000 -0.021014 + 3 H 0.000000 0.000000 -5.385215 0.000000 0.000000 -0.000579 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0986832615003443 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0931684115 1.15D-02 8.57D-03 1.0 + 2 -1.0932815492 1.90D-04 1.76D-04 1.0 + 3 -1.0932815803 6.68D-06 6.28D-06 1.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093281580285 + One-electron energy = -2.318567639594 + Two-electron energy = 0.769551151871 + Nuclear repulsion energy = 0.455734907439 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1605 + 2 -0.0780 + 3 0.0009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.604627D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701717 1 H s 2 0.703423 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.800357D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995897 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.912860D-04 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712448 2 H s 1 0.704648 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.648977799748 0.000000000000 0.000000000000 + 0.000000000000 65.648977799748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001165 5.168478 0.000000 + + 2 2 0 0 -1.957601 -0.647623 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957601 -0.647623 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.883673 -28.773866 65.139263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.047795 0.000000 0.000000 0.018191 + 2 H 0.000000 0.000000 -0.757234 0.000000 0.000000 -0.017086 + 3 H 0.000000 0.000000 -5.290561 0.000000 0.000000 -0.001104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0932815802849449 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0887740132 1.47D-02 1.08D-02 1.1 + 2 -1.0889758369 4.58D-04 4.08D-04 1.1 + 3 -1.0889760395 4.94D-07 4.02D-07 1.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088976039538 + One-electron energy = -2.336754733410 + Two-electron energy = 0.783189365778 + Nuclear repulsion energy = 0.464589328093 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1592 + 2 -0.0771 + 3 0.0004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.591661D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699173 1 H s 2 0.702430 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.712138D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992317 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.928956D-04 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714676 2 H s 1 0.700696 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.136572924283 0.000000000000 0.000000000000 + 0.000000000000 66.136572924283 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000628 4.972884 0.000000 + + 2 2 0 0 -1.957586 -0.646558 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957586 -0.646558 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928730 -27.924617 65.623072 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.142449 0.000000 0.000000 0.015403 + 2 H 0.000000 0.000000 -0.946543 0.000000 0.000000 -0.013185 + 3 H 0.000000 0.000000 -5.195907 0.000000 0.000000 -0.002218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0889760395382617 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0854877519 1.91D-02 1.38D-02 1.1 + 2 -1.0858848142 1.25D-03 1.03D-03 1.1 + 3 -1.0858867027 7.80D-06 5.94D-06 1.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.085886702732 + One-electron energy = -2.362395854143 + Two-electron energy = 0.800500808232 + Nuclear repulsion energy = 0.476008343178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1608 + 2 -0.0760 + 3 0.0031 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.607784D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700131 2 H s 1 0.693389 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.602542D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.984690 3 H s 1 -0.195786 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.139532D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719080 2 H s 1 0.693458 1 H s + 3 0.170768 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.732522520937 0.000000000000 0.000000000000 + 0.000000000000 66.732522520937 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006000 4.675973 0.000000 + + 2 2 0 0 -1.959628 -0.645104 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959628 -0.645104 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979286 -27.257568 66.214395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.237104 0.000000 0.000000 0.013098 + 2 H 0.000000 0.000000 -1.135851 0.000000 0.000000 -0.008236 + 3 H 0.000000 0.000000 -5.101252 0.000000 0.000000 -0.004862 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0858867027323977 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0837566535 2.54D-02 1.79D-02 1.2 + 2 -1.0847282715 4.64D-03 3.46D-03 1.2 + 3 -1.0847781635 4.57D-04 3.30D-04 1.2 + 4 -1.0847787369 7.09D-06 5.03D-06 1.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.084778736923 + One-electron energy = -2.401081371591 + Two-electron energy = 0.825872599067 + Nuclear repulsion energy = 0.490430035601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1700 + 2 -0.0751 + 3 0.0142 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.699554D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.694672 2 H s 1 0.675853 1 H s + 3 0.169339 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.513555D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.960932 3 H s 1 -0.297836 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.419145D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.728102 2 H s 1 0.674180 1 H s + 3 0.255054 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.436826589710 0.000000000000 0.000000000000 + 0.000000000000 67.436826589710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.09 0.09 + 2 H 1 -0.00 -0.00 + 3 H 1 0.92 0.92 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.017727 4.014603 0.000000 + + 2 2 0 0 -1.967238 -0.643440 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967238 -0.643440 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -2.013819 -27.177705 66.913231 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.331758 0.000000 0.000000 0.011040 + 2 H 0.000000 0.000000 -1.325160 0.000000 0.000000 0.002707 + 3 H 0.000000 0.000000 -5.006598 0.000000 0.000000 -0.013747 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.0847787369232531 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0858834398 3.57D-02 2.57D-02 1.2 + 2 -1.2953807927 4.87D-02 4.44D-02 1.2 + 3 -1.2959536321 1.01D-04 7.93D-05 1.2 + 4 -1.2959536352 2.25D-09 2.20D-09 1.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.295953635179 + One-electron energy = -2.541652835155 + Two-electron energy = 0.737236170010 + Nuclear repulsion energy = 0.508463029966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2999 + 2 -0.0801 + 3 0.1464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.999144D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655224 2 H s 3 0.655223 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005068D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.464134D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.773656 2 H s 3 -0.773654 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.249485130601 0.000000000000 0.000000000000 + 0.000000000000 68.249485130601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.426378 -0.000000 + + 2 2 0 0 -2.043867 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043867 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376737 -41.948259 67.719579 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.426412 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.514468 0.000000 0.000000 0.129911 + 3 H 0.000000 0.000000 -4.911944 0.000000 0.000000 -0.129912 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.2959536351791514 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3350444981 4.37D-04 3.21D-04 1.3 + 2 -1.3350445871 7.91D-07 4.80D-07 1.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.335044587084 + One-electron energy = -2.612189857639 + Two-electron energy = 0.746185544184 + Nuclear repulsion energy = 0.530959726371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3262 + 2 -0.0800 + 3 0.1818 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.262476D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643634 2 H s 3 0.643634 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.002153D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.817712D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.794030 2 H s 3 -0.794029 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.170498143612 0.000000000000 0.000000000000 + 0.000000000000 69.170498143612 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.521051 0.000000 + + 2 2 0 0 -2.052644 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052644 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377565 -43.173811 68.633441 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.521066 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.703777 0.000000 0.000000 0.145235 + 3 H 0.000000 0.000000 -4.817289 0.000000 0.000000 -0.145236 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3350445870843362 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3782541643 3.13D-04 2.24D-04 1.3 + 2 -1.3782542068 9.55D-07 6.82D-07 1.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378254206798 + One-electron energy = -2.695425166926 + Two-electron energy = 0.758036329698 + Nuclear repulsion energy = 0.559134630429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3560 + 2 -0.0800 + 3 0.2254 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.560381D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.630499 2 H s 3 0.630499 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.997367D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.253521D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.820758 2 H s 3 -0.820758 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.199865628741 0.000000000000 0.000000000000 + 0.000000000000 70.199865628741 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.615714 0.000000 + + 2 2 0 0 -2.058795 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058795 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395502 -44.417274 69.654817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.615721 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.893086 0.000000 0.000000 0.158605 + 3 H 0.000000 0.000000 -4.722635 0.000000 0.000000 -0.158606 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.3782542067980306 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4247139800 2.21D-04 1.59D-04 1.3 + 2 -1.4247139998 1.08D-06 7.71D-07 1.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.424713999795 + One-electron energy = -2.792546939930 + Two-electron energy = 0.773070198035 + Nuclear repulsion energy = 0.594762742101 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3896 + 2 -0.0799 + 3 0.2792 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.895976D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615904 2 H s 3 0.615904 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.990848D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.791739D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.856290 2 H s 3 -0.856290 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.337587585989 0.000000000000 0.000000000000 + 0.000000000000 71.337587585989 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.710372 0.000000 + + 2 2 0 0 -2.061269 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061269 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430903 -45.678651 70.783705 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.710375 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.082394 0.000000 0.000000 0.167636 + 3 H 0.000000 0.000000 -4.627981 0.000000 0.000000 -0.167636 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4247139997947786 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4727089610 1.55D-04 1.14D-04 1.4 + 2 -1.4727089700 1.05D-06 7.76D-07 1.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472708969957 + One-electron energy = -2.904633696007 + Two-electron energy = 0.791396571025 + Nuclear repulsion energy = 0.640528155025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4274 + 2 -0.0798 + 3 0.3457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.273547D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600053 2 H s 3 0.600053 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.982834D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.456958D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.904353 2 H s 3 -0.904353 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.583664015356 0.000000000000 0.000000000000 + 0.000000000000 72.583664015356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.805028 0.000000 + + 2 2 0 0 -2.059183 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059183 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482975 -46.957945 72.020107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.805029 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.271703 0.000000 0.000000 0.168690 + 3 H 0.000000 0.000000 -4.533327 0.000000 0.000000 -0.168690 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.4727089699573923 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5192647682 1.07D-04 8.10D-05 1.4 + 2 -1.5192647721 9.31D-07 7.07D-07 1.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.519264772093 + One-electron energy = -3.032760943191 + Two-electron energy = 0.812822512282 + Nuclear repulsion energy = 0.700673658816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4700 + 2 -0.0797 + 3 0.4281 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.700380D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583312 2 H s 3 0.583312 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973705D-02 + MO Center= 0.0D+00, 0.0D+00, 3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.280794D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.970823 2 H s 3 -0.970823 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.938094916842 0.000000000000 0.000000000000 + 0.000000000000 73.938094916842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.899683 0.000000 + + 2 2 0 0 -2.052050 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052050 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.549425 -48.255156 73.364021 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.899684 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.461011 0.000000 0.000000 0.156391 + 3 H 0.000000 0.000000 -4.438672 0.000000 0.000000 -0.156391 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5192647720934855 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5593512974 7.34D-05 5.63D-05 1.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.559351297449 + One-electron energy = -3.178419738657 + Two-electron energy = 0.836764000928 + Nuclear repulsion energy = 0.782304440281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5190 + 2 -0.0796 + 3 0.5314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.189745D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.566226 2 H s 3 0.566226 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963987D-02 + MO Center= 0.0D+00, 0.0D+00, 3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.313593D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.065419 2 H s 3 -1.065419 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.400880290447 0.000000000000 0.000000000000 + 0.000000000000 75.400880290447 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.994337 0.000000 + + 2 2 0 0 -2.040000 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040000 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.626214 -49.570285 74.815449 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.994338 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.650320 0.000000 0.000000 0.120577 + 3 H 0.000000 0.000000 -4.344018 0.000000 0.000000 -0.120577 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5593512974490416 + neb: running bead 31 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829965474 1.25D-04 9.61D-05 1.5 + 2 -1.5829965516 1.54D-06 1.19D-06 1.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582996551610 + One-electron energy = -3.343526339079 + Two-electron energy = 0.862261770361 + Nuclear repulsion energy = 0.898268017108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5761 + 2 -0.0795 + 3 0.6650 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.760783D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549492 2 H s 3 0.549492 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.954330D-02 + MO Center= 0.0D+00, 0.0D+00, 3.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.649794D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.205517 2 H s 3 -1.205517 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 76.972020136171 0.000000000000 0.000000000000 + 0.000000000000 76.972020136171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -7.088992 0.000000 + + 2 2 0 0 -2.023830 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023830 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707491 -50.903333 76.374391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 7.088992 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.839628 0.000000 0.000000 0.033074 + 3 H 0.000000 0.000000 -4.249364 0.000000 0.000000 -0.033074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 31 + neb: final energy -1.5829965516095337 + neb: sum0= 0.18309122510172954 279 + + neb: Initial Path Energy + neb: ----------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5593512983982378 + neb: 3 -1.5192647720934442 + neb: 4 -1.4727089699576235 + neb: 5 -1.4247139997950349 + neb: 6 -1.3782542067982413 + neb: 7 -1.3350445870844760 + neb: 8 -1.2959536351793166 + neb: 9 -1.2613028989119177 + neb: 10 -1.2310599715173225 + neb: 11 -1.2049674126274201 + neb: 12 -1.1826431270191518 + neb: 13 -1.1636590915248823 + neb: 14 -1.1475931952010339 + neb: 15 -1.1340543831281340 + neb: 16 -1.1226896285066135 + neb: 17 -1.1131836313229750 + neb: 18 -1.1052592621176092 + neb: 19 -1.0986832615003443 + neb: 20 -1.0932815802849449 + neb: 21 -1.0889760395382617 + neb: 22 -1.0858867027323977 + neb: 23 -1.0847787369232531 + neb: 24 -1.2959536351791514 + neb: 25 -1.3350445870843362 + neb: 26 -1.3782542067980306 + neb: 27 -1.4247139997947786 + neb: 28 -1.4727089699573923 + neb: 29 -1.5192647720934855 + neb: 30 -1.5593512974490416 + neb: 31 -1.5829965516095337 + + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.559351 +H 0.000000 0.000000 2.298754 +H 0.000000 0.000000 1.402488 +H 0.000000 0.000000 -3.701243 + 3 +energy= -1.519265 +H 0.000000 0.000000 2.348843 +H 0.000000 0.000000 1.302310 +H 0.000000 0.000000 -3.651154 + 3 +energy= -1.472709 +H 0.000000 0.000000 2.398932 +H 0.000000 0.000000 1.202133 +H 0.000000 0.000000 -3.601065 + 3 +energy= -1.424714 +H 0.000000 0.000000 2.449021 +H 0.000000 0.000000 1.101955 +H 0.000000 0.000000 -3.550976 + 3 +energy= -1.378254 +H 0.000000 0.000000 2.499110 +H 0.000000 0.000000 1.001777 +H 0.000000 0.000000 -3.500887 + 3 +energy= -1.335045 +H 0.000000 0.000000 2.549199 +H 0.000000 0.000000 0.901600 +H 0.000000 0.000000 -3.450798 + 3 +energy= -1.295954 +H 0.000000 0.000000 2.599288 +H 0.000000 0.000000 0.801422 +H 0.000000 0.000000 -3.400710 + 3 +energy= -1.261303 +H 0.000000 0.000000 2.649377 +H 0.000000 0.000000 0.701244 +H 0.000000 0.000000 -3.350621 + 3 +energy= -1.231060 +H 0.000000 0.000000 2.699465 +H 0.000000 0.000000 0.601066 +H 0.000000 0.000000 -3.300532 + 3 +energy= -1.204967 +H 0.000000 0.000000 2.749554 +H 0.000000 0.000000 0.500889 +H 0.000000 0.000000 -3.250443 + 3 +energy= -1.182643 +H 0.000000 0.000000 2.799643 +H 0.000000 0.000000 0.400711 +H 0.000000 0.000000 -3.200354 + 3 +energy= -1.163659 +H 0.000000 0.000000 2.849732 +H 0.000000 0.000000 0.300533 +H 0.000000 0.000000 -3.150265 + 3 +energy= -1.147593 +H 0.000000 0.000000 2.899821 +H 0.000000 0.000000 0.200355 +H 0.000000 0.000000 -3.100176 + 3 +energy= -1.134054 +H 0.000000 0.000000 2.949910 +H 0.000000 0.000000 0.100178 +H 0.000000 0.000000 -3.050087 + 3 +energy= -1.122690 +H 0.000000 0.000000 2.999999 +H 0.000000 0.000000 0.000000 +H 0.000000 0.000000 -2.999999 + 3 +energy= -1.113184 +H 0.000000 0.000000 3.050087 +H 0.000000 0.000000 -0.100178 +H 0.000000 0.000000 -2.949910 + 3 +energy= -1.105259 +H 0.000000 0.000000 3.100176 +H 0.000000 0.000000 -0.200355 +H 0.000000 0.000000 -2.899821 + 3 +energy= -1.098683 +H 0.000000 0.000000 3.150265 +H 0.000000 0.000000 -0.300533 +H 0.000000 0.000000 -2.849732 + 3 +energy= -1.093282 +H 0.000000 0.000000 3.200354 +H 0.000000 0.000000 -0.400711 +H 0.000000 0.000000 -2.799643 + 3 +energy= -1.088976 +H 0.000000 0.000000 3.250443 +H 0.000000 0.000000 -0.500889 +H 0.000000 0.000000 -2.749554 + 3 +energy= -1.085887 +H 0.000000 0.000000 3.300532 +H 0.000000 0.000000 -0.601066 +H 0.000000 0.000000 -2.699465 + 3 +energy= -1.084779 +H 0.000000 0.000000 3.350621 +H 0.000000 0.000000 -0.701244 +H 0.000000 0.000000 -2.649377 + 3 +energy= -1.295954 +H 0.000000 0.000000 3.400710 +H 0.000000 0.000000 -0.801422 +H 0.000000 0.000000 -2.599288 + 3 +energy= -1.335045 +H 0.000000 0.000000 3.450798 +H 0.000000 0.000000 -0.901600 +H 0.000000 0.000000 -2.549199 + 3 +energy= -1.378254 +H 0.000000 0.000000 3.500887 +H 0.000000 0.000000 -1.001777 +H 0.000000 0.000000 -2.499110 + 3 +energy= -1.424714 +H 0.000000 0.000000 3.550976 +H 0.000000 0.000000 -1.101955 +H 0.000000 0.000000 -2.449021 + 3 +energy= -1.472709 +H 0.000000 0.000000 3.601065 +H 0.000000 0.000000 -1.202133 +H 0.000000 0.000000 -2.398932 + 3 +energy= -1.519265 +H 0.000000 0.000000 3.651154 +H 0.000000 0.000000 -1.302310 +H 0.000000 0.000000 -2.348843 + 3 +energy= -1.559351 +H 0.000000 0.000000 3.701243 +H 0.000000 0.000000 -1.402488 +H 0.000000 0.000000 -2.298754 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + neb:Path Energy, Path Distance, |G_neb|: -8.9661909163980749 6.9556402770147940 0.42789160438331753 + neb: iteration # 1 + neb: using fixed point + neb: ||,= 1.3802954980107017E-002 0.18309122510172954 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 1.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5600747510 4.92D-05 4.02D-05 1.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560074751008 + One-electron energy = -3.182162515340 + Two-electron energy = 0.837515403280 + Nuclear repulsion energy = 0.784572361053 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5201 + 2 -0.0796 + 3 0.5338 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.200949D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565865 1 H s 2 0.565865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963903D-02 + MO Center= 0.0D+00, 0.0D+00, -3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.338368D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.067838 1 H s 2 -1.067838 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.263168733702 0.000000000000 0.000000000000 + 0.000000000000 75.263168733702 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.988309 0.000000 + + 2 2 0 0 -2.039695 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039695 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627917 -49.485986 74.678807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.337989 0.000000 0.000000 0.119415 + 2 H 0.000000 0.000000 2.650320 0.000000 0.000000 -0.119415 + 3 H 0.000000 0.000000 -6.988309 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5600747510077178 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 1.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5204853286 2.25D-06 1.71D-06 1.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.520485328640 + One-electron energy = -3.037127301193 + Two-electron energy = 0.813749949512 + Nuclear repulsion energy = 0.702892023041 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4713 + 2 -0.0797 + 3 0.4306 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.712940D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.582843 1 H s 2 0.582843 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973651D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.306131D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.972994 1 H s 2 -0.972994 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.759509417327 0.000000000000 0.000000000000 + 0.000000000000 73.759509417327 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.891864 0.000000 + + 2 2 0 0 -2.051782 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051782 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551424 -48.147313 73.186823 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.430853 0.000000 0.000000 0.155788 + 2 H 0.000000 0.000000 2.461011 0.000000 0.000000 -0.155788 + 3 H 0.000000 0.000000 -6.891864 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5204853286396141 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 1.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4741312062 3.13D-06 2.40D-06 1.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.474131206195 + One-electron energy = -2.908872042005 + Two-electron energy = 0.792323629355 + Nuclear repulsion energy = 0.642417206455 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4285 + 2 -0.0798 + 3 0.3479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.285467D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.599566 1 H s 2 0.599566 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982851D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.478958D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.906025 1 H s 2 -0.906026 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.391043733223 0.000000000000 0.000000000000 + 0.000000000000 72.391043733223 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.796594 -0.000000 + + 2 2 0 0 -2.059045 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059045 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.484757 -46.843222 71.828982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.524892 0.000000 0.000000 0.168550 + 2 H 0.000000 0.000000 2.271703 0.000000 0.000000 -0.168550 + 3 H 0.000000 0.000000 -6.796595 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.4741312061950536 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4261197974 4.22D-06 3.22D-06 1.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.426119797392 + One-electron energy = -2.796327720692 + Two-electron energy = 0.773908313714 + Nuclear repulsion energy = 0.596299609586 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3906 + 2 -0.0799 + 3 0.2809 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.906494D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615453 1 H s 2 0.615452 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990950D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.809422D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.857506 1 H s 2 -0.857506 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.146170006595 0.000000000000 0.000000000000 + 0.000000000000 71.146170006595 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.701990 -0.000000 + + 2 2 0 0 -2.061277 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061277 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.432211 -45.566232 70.593774 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.619599 0.000000 0.000000 0.167803 + 2 H 0.000000 0.000000 2.082394 0.000000 0.000000 -0.167803 + 3 H 0.000000 0.000000 -6.701993 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4261197973921376 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3795132895 5.47D-06 4.17D-06 1.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.379513289462 + One-electron energy = -2.698625574496 + Two-electron energy = 0.758751186154 + Nuclear repulsion energy = 0.560361098880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3569 + 2 -0.0800 + 3 0.2267 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.569226D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630111 1 H s 2 0.630111 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997547D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.267058D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821617 1 H s 2 -0.821617 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.018751946730 0.000000000000 0.000000000000 + 0.000000000000 70.018751946730 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.607784 0.000000 + + 2 2 0 0 -2.058918 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058918 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396255 -44.312408 69.475109 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.714705 0.000000 0.000000 0.158931 + 2 H 0.000000 0.000000 1.893086 0.000000 0.000000 -0.158930 + 3 H 0.000000 0.000000 -6.607790 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.3795132894622237 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3361006233 6.94D-06 5.31D-06 1.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.336100623292 + One-electron energy = -2.614807241056 + Two-electron energy = 0.746775474375 + Nuclear repulsion energy = 0.531931143389 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3270 + 2 -0.0800 + 3 0.1828 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.269651D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.643317 1 H s 2 0.643317 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002393D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.827755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.794625 1 H s 2 -0.794626 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.004641987973 0.000000000000 0.000000000000 + 0.000000000000 69.004641987973 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.513789 0.000000 + + 2 2 0 0 -2.052839 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052839 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377816 -43.079154 68.468873 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.810028 0.000000 0.000000 0.145610 + 2 H 0.000000 0.000000 1.703777 0.000000 0.000000 -0.145610 + 3 H 0.000000 0.000000 -6.513805 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3361006232921366 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2967986665 8.65D-06 6.67D-06 2.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.296798666529 + One-electron energy = -2.543744721713 + Two-electron energy = 0.737714942205 + Nuclear repulsion energy = 0.509231112979 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3005 + 2 -0.0801 + 3 0.1471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.004802D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.654976 1 H s 2 0.654976 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005343D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.471431D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.774062 1 H s 2 -0.774064 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.101118190407 0.000000000000 0.000000000000 + 0.000000000000 68.101118190407 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.419882 0.000000 + + 2 2 0 0 -2.044089 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044089 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376583 -41.864814 67.572364 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.905448 0.000000 0.000000 0.130272 + 2 H 0.000000 0.000000 1.514468 0.000000 0.000000 -0.130271 + 3 H 0.000000 0.000000 -6.419917 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.2967986665287234 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2619555215 1.06D-05 8.27D-06 2.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261955521512 + One-electron energy = -2.484226238429 + Two-electron energy = 0.731232496258 + Nuclear repulsion energy = 0.491038220659 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2772 + 2 -0.0801 + 3 0.1182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.771995D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665080 1 H s 2 0.665081 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006359D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.181693D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.758255 1 H s 2 -0.758261 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.306430461075 0.000000000000 0.000000000000 + 0.000000000000 67.306430461075 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 6.325973 -0.000000 + + 2 2 0 0 -2.033710 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033710 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391218 -40.668359 66.783847 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.000890 0.000000 0.000000 0.114481 + 2 H 0.000000 0.000000 1.325160 0.000000 0.000000 -0.114480 + 3 H 0.000000 0.000000 -6.326049 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2619555215120863 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2315506747 1.30D-05 1.01D-05 2.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.231550674705 + One-electron energy = -2.435037630085 + Two-electron energy = 0.726995216055 + Nuclear repulsion energy = 0.476491739324 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2568 + 2 -0.0801 + 3 0.0945 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.568493D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673686 1 H s 2 0.673687 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005479D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.453571D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.746040 1 H s 2 -0.746052 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.619441434844 0.000000000000 0.000000000000 + 0.000000000000 66.619441434844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 6.231986 0.000000 + + 2 2 0 0 -2.022617 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022617 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.419572 -39.489152 66.102192 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.096302 0.000000 0.000000 0.099255 + 2 H 0.000000 0.000000 1.135851 0.000000 0.000000 -0.099252 + 3 H 0.000000 0.000000 -6.232154 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2315506747052845 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2053292278 1.59D-05 1.23D-05 2.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.205329227803 + One-electron energy = -2.395013350162 + Two-electron energy = 0.724708329237 + Nuclear repulsion energy = 0.464975793123 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2391 + 2 -0.0800 + 3 0.0752 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.391426D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680889 1 H s 2 0.680891 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002791D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.518356D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736583 1 H s 2 -0.736608 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.039460108819 0.000000000000 0.000000000000 + 0.000000000000 66.039460108819 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 6.137843 -0.000000 + + 2 2 0 0 -2.011547 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011547 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458846 -38.326845 65.526714 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.191656 0.000000 0.000000 0.085211 + 2 H 0.000000 0.000000 0.946543 0.000000 0.000000 -0.085206 + 3 H 0.000000 0.000000 -6.138199 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2053292278025922 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1829062182 2.01D-05 1.47D-05 2.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.182906218189 + One-electron energy = -2.363077891772 + Two-electron energy = 0.724125479524 + Nuclear repulsion energy = 0.456046194059 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2238 + 2 -0.0800 + 3 0.0593 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.237900D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686809 1 H s 2 0.686815 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998392D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.926462D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729266 1 H s 2 -0.729319 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.566157033705 0.000000000000 0.000000000000 + 0.000000000000 65.566157033705 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 6.043433 -0.000000 + + 2 2 0 0 -2.001045 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001045 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.505902 -37.181325 65.057085 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.286936 0.000000 0.000000 0.072641 + 2 H 0.000000 0.000000 0.757234 0.000000 0.000000 -0.072632 + 3 H 0.000000 0.000000 -6.044170 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1829062181889023 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1638484443 2.05D-05 1.62D-05 2.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163848444262 + One-electron energy = -2.338284245403 + Two-electron energy = 0.725051979500 + Nuclear repulsion energy = 0.449383821641 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2105 + 2 -0.0799 + 3 0.0461 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.105182D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691581 1 H s 2 0.691602 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992200D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999949 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.610516D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723625 1 H s 2 -0.723721 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.199466793181 0.000000000000 0.000000000000 + 0.000000000000 65.199466793181 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000054 5.948571 0.000000 + + 2 2 0 0 -1.991472 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991472 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557128 -36.052692 64.693242 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.382140 0.000000 0.000000 0.061605 + 2 H 0.000000 0.000000 0.567926 0.000000 0.000000 -0.061587 + 3 H 0.000000 0.000000 -5.950065 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1638484442623003 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1477283681 2.38D-05 1.91D-05 2.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147728368125 + One-electron energy = -2.319836716918 + Two-electron energy = 0.727343822532 + Nuclear repulsion energy = 0.444764526261 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1991 + 2 -0.0798 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.990829D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695351 1 H s 2 0.695393 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.984100D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999899 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.517763D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719280 1 H s 2 -0.719470 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.939472902700 0.000000000000 0.000000000000 + 0.000000000000 64.939472902700 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000128 5.852924 0.000000 + + 2 2 0 0 -1.983041 -0.649462 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983041 -0.649462 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610077 -34.941264 64.435267 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.477271 0.000000 0.000000 0.052023 + 2 H 0.000000 0.000000 0.378617 0.000000 0.000000 -0.051991 + 3 H 0.000000 0.000000 -5.855888 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1477283681249522 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1341502405 2.80D-05 2.30D-05 2.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134150240505 + One-electron energy = -2.307104565592 + Two-electron energy = 0.730914625086 + Nuclear repulsion energy = 0.442039700001 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1893 + 2 -0.0797 + 3 0.0261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.892753D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698249 1 H s 2 0.698329 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973409D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999807 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.607664D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715927 1 H s 2 -0.716296 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.786311914948 0.000000000000 0.000000000000 + 0.000000000000 64.786311914948 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000266 5.755895 0.000000 + + 2 2 0 0 -1.975843 -0.649403 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975843 -0.649403 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.662122 -33.847686 64.283295 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.572335 0.000000 0.000000 0.043771 + 2 H 0.000000 0.000000 0.189309 0.000000 0.000000 -0.043713 + 3 H 0.000000 0.000000 -5.761644 0.000000 0.000000 -0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1341502405054453 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1227573068 3.42D-05 2.88D-05 2.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122757306812 + One-electron energy = -2.299619478604 + Two-electron energy = 0.735738035137 + Nuclear repulsion energy = 0.441124136655 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1809 + 2 -0.0796 + 3 0.0185 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.809236D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700386 1 H s 2 0.700537 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.958834D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999636 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.850011D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713302 1 H s 2 -0.714004 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.740119609891 0.000000000000 0.000000000000 + 0.000000000000 64.740119609891 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000493 5.656424 0.000000 + + 2 2 0 0 -1.969884 -0.649299 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969884 -0.649299 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.711609 -32.773212 64.237461 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.667339 0.000000 0.000000 0.036720 + 2 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.036617 + 3 H 0.000000 0.000000 -5.667339 0.000000 0.000000 -0.000102 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1227573068120789 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1132313979 4.52D-05 3.93D-05 2.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.113231397903 + One-electron energy = -2.297074636025 + Two-electron energy = 0.741853927452 + Nuclear repulsion energy = 0.441989310669 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1739 + 2 -0.0794 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.738974D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701839 1 H s 2 0.702116 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938145D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999327 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.223934D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711158 1 H s 2 -0.712468 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.801013191841 0.000000000000 0.000000000000 + 0.000000000000 64.801013191841 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000824 5.552652 0.000000 + + 2 2 0 0 -1.965122 -0.649120 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965122 -0.649120 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.757773 -31.720272 64.297882 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.762287 0.000000 0.000000 0.030751 + 2 H 0.000000 0.000000 -0.189309 0.000000 0.000000 -0.030571 + 3 H 0.000000 0.000000 -5.572979 0.000000 0.000000 -0.000180 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1132313979034882 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1052932036 6.75D-05 6.03D-05 2.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.105293203569 + One-electron energy = -2.299331739842 + Two-electron energy = 0.749377383596 + Nuclear repulsion energy = 0.444661152677 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1681 + 2 -0.0791 + 3 0.0072 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.681207D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702623 1 H s 2 0.703130 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.907896D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998770 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.182233D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709239 1 H s 2 -0.711642 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.969087777758 0.000000000000 0.000000000000 + 0.000000000000 64.969087777758 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001228 5.441335 0.000000 + + 2 2 0 0 -1.961499 -0.648822 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961499 -0.648822 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.800820 -30.693548 64.464652 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.857184 0.000000 0.000000 0.025751 + 2 H 0.000000 0.000000 -0.378617 0.000000 0.000000 -0.025433 + 3 H 0.000000 0.000000 -5.478567 0.000000 0.000000 -0.000318 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1052932035692276 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0987078479 1.16D-04 1.05D-04 2.3 + 2 -1.0987078587 1.81D-06 1.65D-06 2.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098707858744 + One-electron energy = -2.306452422765 + Two-electron energy = 0.758522486512 + Nuclear repulsion energy = 0.449222077509 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1636 + 2 -0.0786 + 3 0.0033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.636017D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702659 1 H s 2 0.703585 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.863999D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997751 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.344559D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711578 2 H s 1 0.707216 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.244404282435 0.000000000000 0.000000000000 + 0.000000000000 65.244404282435 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001449 5.316406 0.000000 + + 2 2 0 0 -1.958986 -0.648349 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958986 -0.648349 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.842047 -29.702193 64.737831 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.952032 0.000000 0.000000 0.021607 + 2 H 0.000000 0.000000 -0.567926 0.000000 0.000000 -0.021023 + 3 H 0.000000 0.000000 -5.384107 0.000000 0.000000 -0.000584 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0987078587443668 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0933002675 4.41D-05 3.56D-05 2.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093300267486 + One-electron energy = -2.318739022339 + Two-electron energy = 0.769621045989 + Nuclear repulsion energy = 0.455817708863 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1605 + 2 -0.0780 + 3 0.0009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.604806D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701714 1 H s 2 0.703419 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.800185D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995896 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.097942D-04 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712455 2 H s 1 0.704648 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.626931139476 0.000000000000 0.000000000000 + 0.000000000000 65.626931139476 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001156 5.167476 0.000000 + + 2 2 0 0 -1.957609 -0.647620 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957609 -0.647620 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.883630 -28.763747 65.117388 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.046830 0.000000 0.000000 0.018201 + 2 H 0.000000 0.000000 -0.757234 0.000000 0.000000 -0.017097 + 3 H 0.000000 0.000000 -5.289596 0.000000 0.000000 -0.001103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0933002674859611 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0889916539 4.93D-05 3.52D-05 2.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088991653893 + One-electron energy = -2.336919222851 + Two-electron energy = 0.783258192436 + Nuclear repulsion energy = 0.464669376523 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1592 + 2 -0.0771 + 3 0.0004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.591828D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699170 1 H s 2 0.702427 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.711877D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992317 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.115843D-04 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714685 2 H s 1 0.700693 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.116438100500 0.000000000000 0.000000000000 + 0.000000000000 66.116438100500 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000643 4.971946 0.000000 + + 2 2 0 0 -1.957592 -0.646554 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957592 -0.646554 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928730 -27.915597 65.603094 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.141568 0.000000 0.000000 0.015411 + 2 H 0.000000 0.000000 -0.946543 0.000000 0.000000 -0.013193 + 3 H 0.000000 0.000000 -5.195026 0.000000 0.000000 -0.002217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0889916538927720 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0859028329 7.46D-05 5.28D-05 2.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.085902832894 + One-electron energy = -2.362575789999 + Two-electron energy = 0.800576999703 + Nuclear repulsion energy = 0.476095957401 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1608 + 2 -0.0760 + 3 0.0032 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.607976D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700126 2 H s 1 0.693384 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.602131D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.984689 3 H s 1 -0.195825 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.163036D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719094 2 H s 1 0.693452 1 H s + 3 0.170826 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.712001415062 0.000000000000 0.000000000000 + 0.000000000000 66.712001415062 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006026 4.674984 0.000000 + + 2 2 0 0 -1.959633 -0.645098 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959633 -0.645098 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979341 -27.248631 66.194033 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.236206 0.000000 0.000000 0.013104 + 2 H 0.000000 0.000000 -1.135851 0.000000 0.000000 -0.008243 + 3 H 0.000000 0.000000 -5.100354 0.000000 0.000000 -0.004861 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0859028328944236 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0848094654 1.38D-04 9.94D-05 2.5 + 2 -1.0848095186 3.44D-06 2.93D-06 2.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.084809518588 + One-electron energy = -2.401443742304 + Two-electron energy = 0.826072281477 + Nuclear repulsion energy = 0.490561942239 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1701 + 2 -0.0751 + 3 0.0143 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.700686D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.694628 2 H s 1 0.675679 1 H s + 3 0.169847 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.513810D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.960692 3 H s 1 -0.298635 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.431552D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.728167 2 H s 1 0.674001 1 H s + 3 0.255691 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.408504613745 0.000000000000 0.000000000000 + 0.000000000000 67.408504613745 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.09 0.09 + 2 H 1 -0.00 -0.00 + 3 H 1 0.91 0.91 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.017814 4.008199 0.000000 + + 2 2 0 0 -1.967317 -0.643435 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967317 -0.643435 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -2.013497 -27.172280 66.885128 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.330519 0.000000 0.000000 0.011044 + 2 H 0.000000 0.000000 -1.325160 0.000000 0.000000 0.002792 + 3 H 0.000000 0.000000 -5.005359 0.000000 0.000000 -0.013836 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.0848095185884967 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2967986665 8.65D-06 6.74D-06 2.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.296798666528 + One-electron energy = -2.543744738069 + Two-electron energy = 0.737714958562 + Nuclear repulsion energy = 0.509231112979 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3005 + 2 -0.0801 + 3 0.1471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.004802D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.654976 2 H s 3 0.654975 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005342D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.471431D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.774064 2 H s 3 -0.774062 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.101118190441 0.000000000000 0.000000000000 + 0.000000000000 68.101118190441 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.419882 -0.000000 + + 2 2 0 0 -2.044089 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044089 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376573 -41.864814 67.572364 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.419917 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.514468 0.000000 0.000000 0.130271 + 3 H 0.000000 0.000000 -4.905448 0.000000 0.000000 -0.130272 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.2967986665278906 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3361006233 7.16D-06 6.11D-06 2.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.336100623292 + One-electron energy = -2.614807255480 + Two-electron energy = 0.746775488799 + Nuclear repulsion energy = 0.531931143390 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3270 + 2 -0.0800 + 3 0.1828 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.269651D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643317 2 H s 3 0.643317 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.002392D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.827755D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.794626 2 H s 3 -0.794625 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.004641987860 0.000000000000 0.000000000000 + 0.000000000000 69.004641987860 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.513789 0.000000 + + 2 2 0 0 -2.052839 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052839 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377807 -43.079154 68.468873 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.513805 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.703777 0.000000 0.000000 0.145610 + 3 H 0.000000 0.000000 -4.810028 0.000000 0.000000 -0.145610 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3361006232915240 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3795132895 5.83D-06 5.31D-06 2.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.379513289461 + One-electron energy = -2.698625575248 + Two-electron energy = 0.758751186907 + Nuclear repulsion energy = 0.560361098880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3569 + 2 -0.0800 + 3 0.2267 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.569226D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.630111 2 H s 3 0.630111 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.997546D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.267058D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.821617 2 H s 3 -0.821617 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.018751946652 0.000000000000 0.000000000000 + 0.000000000000 70.018751946652 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.607784 0.000000 + + 2 2 0 0 -2.058918 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058918 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396255 -44.312408 69.475109 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.607790 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.893086 0.000000 0.000000 0.158930 + 3 H 0.000000 0.000000 -4.714705 0.000000 0.000000 -0.158931 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.3795132894612769 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4261197974 4.67D-06 4.45D-06 2.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.426119797391 + One-electron energy = -2.796327723002 + Two-electron energy = 0.773908316024 + Nuclear repulsion energy = 0.596299609587 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3906 + 2 -0.0799 + 3 0.2809 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.906494D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615453 2 H s 3 0.615452 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.990949D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.809422D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.857506 2 H s 3 -0.857506 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.146170006535 0.000000000000 0.000000000000 + 0.000000000000 71.146170006535 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.701990 0.000000 + + 2 2 0 0 -2.061277 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061277 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.432209 -45.566232 70.593774 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.701993 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.082394 0.000000 0.000000 0.167803 + 3 H 0.000000 0.000000 -4.619599 0.000000 0.000000 -0.167803 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4261197973911985 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4741312062 3.63D-06 3.56D-06 2.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.474131206194 + One-electron energy = -2.908872042160 + Two-electron energy = 0.792323629511 + Nuclear repulsion energy = 0.642417206455 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4285 + 2 -0.0798 + 3 0.3479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.285467D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599566 2 H s 3 0.599566 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.982851D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.478958D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.906026 2 H s 3 -0.906025 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.391043733186 0.000000000000 0.000000000000 + 0.000000000000 72.391043733186 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.796594 0.000000 + + 2 2 0 0 -2.059045 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059045 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.484757 -46.843222 71.828982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.796595 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.271703 0.000000 0.000000 0.168550 + 3 H 0.000000 0.000000 -4.524892 0.000000 0.000000 -0.168550 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.4741312061943055 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5204853286 2.67D-06 2.66D-06 2.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.520485328639 + One-electron energy = -3.037127301263 + Two-electron energy = 0.813749949582 + Nuclear repulsion energy = 0.702892023041 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4713 + 2 -0.0797 + 3 0.4306 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.712940D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582843 2 H s 3 0.582843 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973651D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.306131D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.972994 2 H s 3 -0.972994 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.759509417322 0.000000000000 0.000000000000 + 0.000000000000 73.759509417322 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.891864 0.000000 + + 2 2 0 0 -2.051782 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051782 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551424 -48.147313 73.186823 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.891864 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.461011 0.000000 0.000000 0.155788 + 3 H 0.000000 0.000000 -4.430853 0.000000 0.000000 -0.155788 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5204853286391544 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5600747503 7.22D-05 5.51D-05 2.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560074750314 + One-electron energy = -3.182162523034 + Two-electron energy = 0.837515411143 + Nuclear repulsion energy = 0.784572361576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5201 + 2 -0.0796 + 3 0.5338 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.200949D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565865 2 H s 3 0.565865 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963904D-02 + MO Center= 0.0D+00, 0.0D+00, 3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.338368D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.067838 2 H s 3 -1.067838 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.263168702070 0.000000000000 0.000000000000 + 0.000000000000 75.263168702070 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.988309 -0.000000 + + 2 2 0 0 -2.039695 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039695 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627917 -49.485985 74.678807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.988309 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.650320 0.000000 0.000000 0.119415 + 3 H 0.000000 0.000000 -4.337989 0.000000 0.000000 -0.119415 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5600747503144161 + neb: sum0a,sum0b,sum0,sum0_old= 0.18309122510172954 0.18153941230709444 0.18153941230709444 0.18309122510172954 1 T 0.10000000000000002 + neb: imax,Gmax= 36 8.4243627155464976E-002 + + neb: Path Energy # 1 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5600747510077178 + neb: 3 -1.5204853286396141 + neb: 4 -1.4741312061950536 + neb: 5 -1.4261197973921376 + neb: 6 -1.3795132894622237 + neb: 7 -1.3361006232921366 + neb: 8 -1.2967986665287234 + neb: 9 -1.2619555215120863 + neb: 10 -1.2315506747052845 + neb: 11 -1.2053292278025922 + neb: 12 -1.1829062181889023 + neb: 13 -1.1638484442623003 + neb: 14 -1.1477283681249522 + neb: 15 -1.1341502405054453 + neb: 16 -1.1227573068120789 + neb: 17 -1.1132313979034882 + neb: 18 -1.1052932035692276 + neb: 19 -1.0987078587443668 + neb: 20 -1.0933002674859611 + neb: 21 -1.0889916538927720 + neb: 22 -1.0859028328944236 + neb: 23 -1.0848095185884967 + neb: 24 -1.2967986665278906 + neb: 25 -1.3361006232915240 + neb: 26 -1.3795132894612769 + neb: 27 -1.4261197973911985 + neb: 28 -1.4741312061943055 + neb: 29 -1.5204853286391544 + neb: 30 -1.5600747503144161 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.108E+01 * * * * + neb: : * * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : * * + neb: -0.158E+01 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.560075 +H 0.000000 0.000000 2.295564 +H 0.000000 0.000000 1.402488 +H 0.000000 0.000000 -3.698052 + 3 +energy= -1.520485 +H 0.000000 0.000000 2.344705 +H 0.000000 0.000000 1.302310 +H 0.000000 0.000000 -3.647016 + 3 +energy= -1.474131 +H 0.000000 0.000000 2.394469 +H 0.000000 0.000000 1.202133 +H 0.000000 0.000000 -3.596602 + 3 +energy= -1.426120 +H 0.000000 0.000000 2.444586 +H 0.000000 0.000000 1.101955 +H 0.000000 0.000000 -3.546541 + 3 +energy= -1.379513 +H 0.000000 0.000000 2.494913 +H 0.000000 0.000000 1.001777 +H 0.000000 0.000000 -3.496691 + 3 +energy= -1.336101 +H 0.000000 0.000000 2.545356 +H 0.000000 0.000000 0.901600 +H 0.000000 0.000000 -3.446956 + 3 +energy= -1.296799 +H 0.000000 0.000000 2.595850 +H 0.000000 0.000000 0.801422 +H 0.000000 0.000000 -3.397272 + 3 +energy= -1.261956 +H 0.000000 0.000000 2.646356 +H 0.000000 0.000000 0.701244 +H 0.000000 0.000000 -3.347600 + 3 +energy= -1.231551 +H 0.000000 0.000000 2.696846 +H 0.000000 0.000000 0.601066 +H 0.000000 0.000000 -3.297912 + 3 +energy= -1.205329 +H 0.000000 0.000000 2.747305 +H 0.000000 0.000000 0.500889 +H 0.000000 0.000000 -3.248193 + 3 +energy= -1.182906 +H 0.000000 0.000000 2.797725 +H 0.000000 0.000000 0.400711 +H 0.000000 0.000000 -3.198436 + 3 +energy= -1.163848 +H 0.000000 0.000000 2.848104 +H 0.000000 0.000000 0.300533 +H 0.000000 0.000000 -3.148638 + 3 +energy= -1.147728 +H 0.000000 0.000000 2.898446 +H 0.000000 0.000000 0.200355 +H 0.000000 0.000000 -3.098801 + 3 +energy= -1.134150 +H 0.000000 0.000000 2.948752 +H 0.000000 0.000000 0.100178 +H 0.000000 0.000000 -3.048929 + 3 +energy= -1.122757 +H 0.000000 0.000000 2.999025 +H 0.000000 0.000000 -0.000000 +H 0.000000 0.000000 -2.999025 + 3 +energy= -1.113231 +H 0.000000 0.000000 3.049270 +H 0.000000 0.000000 -0.100178 +H 0.000000 0.000000 -2.949092 + 3 +energy= -1.105293 +H 0.000000 0.000000 3.099487 +H 0.000000 0.000000 -0.200355 +H 0.000000 0.000000 -2.899132 + 3 +energy= -1.098708 +H 0.000000 0.000000 3.149679 +H 0.000000 0.000000 -0.300533 +H 0.000000 0.000000 -2.849145 + 3 +energy= -1.093300 +H 0.000000 0.000000 3.199844 +H 0.000000 0.000000 -0.400711 +H 0.000000 0.000000 -2.799133 + 3 +energy= -1.088992 +H 0.000000 0.000000 3.249977 +H 0.000000 0.000000 -0.500889 +H 0.000000 0.000000 -2.749088 + 3 +energy= -1.085903 +H 0.000000 0.000000 3.300057 +H 0.000000 0.000000 -0.601066 +H 0.000000 0.000000 -2.698990 + 3 +energy= -1.084810 +H 0.000000 0.000000 3.349965 +H 0.000000 0.000000 -0.701244 +H 0.000000 0.000000 -2.648721 + 3 +energy= -1.296799 +H 0.000000 0.000000 3.397272 +H 0.000000 0.000000 -0.801422 +H 0.000000 0.000000 -2.595850 + 3 +energy= -1.336101 +H 0.000000 0.000000 3.446956 +H 0.000000 0.000000 -0.901600 +H 0.000000 0.000000 -2.545356 + 3 +energy= -1.379513 +H 0.000000 0.000000 3.496691 +H 0.000000 0.000000 -1.001777 +H 0.000000 0.000000 -2.494913 + 3 +energy= -1.426120 +H 0.000000 0.000000 3.546541 +H 0.000000 0.000000 -1.101955 +H 0.000000 0.000000 -2.444586 + 3 +energy= -1.474131 +H 0.000000 0.000000 3.596602 +H 0.000000 0.000000 -1.202133 +H 0.000000 0.000000 -2.394469 + 3 +energy= -1.520485 +H 0.000000 0.000000 3.647016 +H 0.000000 0.000000 -1.302310 +H 0.000000 0.000000 -2.344705 + 3 +energy= -1.560075 +H 0.000000 0.000000 3.698052 +H 0.000000 0.000000 -1.402488 +H 0.000000 0.000000 -2.295564 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + +@neb +@neb NEB Method +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) +@neb maxiter = 35 +@neb nbeads = 31 +@neb nhist = 5 +@neb natoms = 3 +@neb system type = 0 +@neb stepsize = 0.100E+00 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E+00 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen +@neb + +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -1.289676 -1.134150 -1.582997 -1.084810 0.08424 0.02551 0.00256 0.00603 2.7 + + + it,converged= 1 F + neb: iteration # 2 + neb: using fixed point + neb: ||,= 0.46380914292115288 6.1052499595379608 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5817562710 1.01D-04 9.03D-05 3.0 + 2 -1.5817562736 1.02D-06 9.21D-07 3.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581756273615 + One-electron energy = -3.341508524376 + Two-electron energy = 0.867906472805 + Nuclear repulsion energy = 0.891845777956 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5694 + 2 -0.0796 + 3 0.6485 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.694003D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551276 1 H s 2 0.551276 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.959206D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.485172D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.187203 1 H s 2 -1.187204 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.479868770301 0.000000000000 0.000000000000 + 0.000000000000 70.479868770301 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.777160 -0.000000 + + 2 2 0 0 -2.025755 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025755 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.698628 -46.579428 69.932646 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.108923 0.000000 0.000000 0.046845 + 2 H 0.000000 0.000000 2.668237 0.000000 0.000000 -0.046845 + 3 H 0.000000 0.000000 -6.777161 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5817562736154411 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5605048597 9.55D-05 8.87D-05 3.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560504859730 + One-electron energy = -3.205706121275 + Two-electron energy = 0.848582955303 + Nuclear repulsion energy = 0.796618306242 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5208 + 2 -0.0797 + 3 0.5353 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.207680D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565648 1 H s 2 0.565648 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.970132D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.353278D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.069298 1 H s 2 -1.069298 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.715130510529 0.000000000000 0.000000000000 + 0.000000000000 67.715130510529 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.621749 -0.000000 + + 2 2 0 0 -2.039512 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039512 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.628938 -44.497089 67.189374 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.152903 0.000000 0.000000 0.118708 + 2 H 0.000000 0.000000 2.468846 0.000000 0.000000 -0.118708 + 3 H 0.000000 0.000000 -6.621749 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5605048597299671 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5210162953 1.40D-04 1.26D-04 3.1 + 2 -1.5210163016 1.02D-06 9.20D-07 3.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521016301583 + One-electron energy = -3.062217533828 + Two-electron energy = 0.825703023180 + Nuclear repulsion energy = 0.715498209065 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4718 + 2 -0.0798 + 3 0.4317 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.718434D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.582639 1 H s 2 0.582639 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982188D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.317235D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.973947 1 H s 2 -0.973948 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.984715972253 0.000000000000 0.000000000000 + 0.000000000000 65.984715972253 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.508401 0.000000 + + 2 2 0 0 -2.051664 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051664 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.552296 -43.008833 65.472394 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.237417 0.000000 0.000000 0.155520 + 2 H 0.000000 0.000000 2.270986 0.000000 0.000000 -0.155520 + 3 H 0.000000 0.000000 -6.508403 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5210163015829037 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4721458928 1.87D-04 1.63D-04 3.1 + 2 -1.4721458691 1.15D-06 9.98D-07 3.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472145869060 + One-electron energy = -2.927662038096 + Two-electron energy = 0.803327454025 + Nuclear repulsion energy = 0.652188715012 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4269 + 2 -0.0799 + 3 0.3448 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.268842D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.600245 1 H s 2 0.600245 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.993609D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.448296D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.903695 1 H s 2 -0.903695 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.845523512445 0.000000000000 0.000000000000 + 0.000000000000 64.845523512445 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.417524 0.000000 + + 2 2 0 0 -2.059236 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059236 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482268 -41.834195 64.342047 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.341245 0.000000 0.000000 0.168742 + 2 H 0.000000 0.000000 2.076284 0.000000 0.000000 -0.168742 + 3 H 0.000000 0.000000 -6.417529 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4721458690597244 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4205462360 2.39D-04 2.01D-04 3.2 + 2 -1.4205462589 1.07D-06 9.02D-07 3.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.420546258934 + One-electron energy = -2.807297145088 + Two-electron energy = 0.783486875779 + Nuclear repulsion energy = 0.603264010374 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3865 + 2 -0.0800 + 3 0.2740 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.864945D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.617238 1 H s 2 0.617238 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.003209D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.739860D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.852738 1 H s 2 -0.852739 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.086364208335 0.000000000000 0.000000000000 + 0.000000000000 64.086364208335 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.339551 0.000000 + + 2 2 0 0 -2.061224 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061224 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.427103 -40.839557 63.588782 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.455025 0.000000 0.000000 0.167100 + 2 H 0.000000 0.000000 1.884537 0.000000 0.000000 -0.167100 + 3 H 0.000000 0.000000 -6.339562 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4205462589344446 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3704851716 2.96D-04 2.40D-04 3.2 + 2 -1.3704852101 8.31D-07 6.58D-07 3.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.370485210145 + One-electron energy = -2.702694070856 + Two-electron energy = 0.767039709251 + Nuclear repulsion energy = 0.565169151460 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3506 + 2 -0.0801 + 3 0.2171 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.506050D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632888 1 H s 2 0.632888 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010313D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.171135D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.815566 1 H s 2 -0.815568 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.578258853413 0.000000000000 0.000000000000 + 0.000000000000 63.578258853413 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.268452 -0.000000 + + 2 2 0 0 -2.057963 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057963 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391119 -39.943300 63.084622 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.573667 0.000000 0.000000 0.156515 + 2 H 0.000000 0.000000 1.694811 0.000000 0.000000 -0.156514 + 3 H 0.000000 0.000000 -6.268478 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3704852101445606 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3243779899 3.58D-04 2.81D-04 3.2 + 2 -1.3243780512 4.59D-07 3.19D-07 3.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324378051211 + One-electron energy = -2.613720728626 + Two-electron energy = 0.754114890207 + Nuclear repulsion energy = 0.535227787207 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3190 + 2 -0.0801 + 3 0.1718 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.190223D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646822 1 H s 2 0.646822 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014658D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.717823D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788150 1 H s 2 -0.788154 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.240195301613 0.000000000000 0.000000000000 + 0.000000000000 63.240195301613 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 6.200357 -0.000000 + + 2 2 0 0 -2.050555 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050555 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375723 -39.094572 62.749183 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.694182 0.000000 0.000000 0.141333 + 2 H 0.000000 0.000000 1.506230 0.000000 0.000000 -0.141332 + 3 H 0.000000 0.000000 -6.200412 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3243780512113921 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2833569451 4.27D-04 3.25D-04 3.3 + 2 -1.2833570383 3.35D-07 3.26D-07 3.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.283357038324 + One-electron energy = -2.539370174226 + Two-electron energy = 0.744463577849 + Nuclear repulsion energy = 0.511549558054 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2915 + 2 -0.0802 + 3 0.1357 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.914921D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658899 1 H s 2 0.658900 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016242D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.357063D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767716 1 H s 2 -0.767724 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.021016438850 0.000000000000 0.000000000000 + 0.000000000000 63.021016438850 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 6.132792 -0.000000 + + 2 2 0 0 -2.040381 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040381 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380226 -38.261966 62.531706 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.814723 0.000000 0.000000 0.124406 + 2 H 0.000000 0.000000 1.318183 0.000000 0.000000 -0.124405 + 3 H 0.000000 0.000000 -6.132906 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2833570383239472 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2477389615 5.00D-04 3.70D-04 3.3 + 2 -1.2477390977 6.07D-07 4.24D-07 3.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.247739097737 + One-electron energy = -2.478246577678 + Two-electron energy = 0.737700643836 + Nuclear repulsion energy = 0.492806836105 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2677 + 2 -0.0802 + 3 0.1070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.677016D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669129 1 H s 2 0.669132 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015226D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.069513D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752367 1 H s 2 -0.752383 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.887762641449 0.000000000000 0.000000000000 + 0.000000000000 62.887762641449 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 6.064138 -0.000000 + + 2 2 0 0 -2.028763 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028763 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.402376 -37.425986 62.399487 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.934102 0.000000 0.000000 0.107515 + 2 H 0.000000 0.000000 1.130271 0.000000 0.000000 -0.107512 + 3 H 0.000000 0.000000 -6.064372 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2477390977371621 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2173388478 5.79D-04 4.19D-04 3.3 + 2 -1.2173390405 1.86D-06 1.54D-06 3.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.217339040489 + One-electron energy = -2.428828990570 + Two-electron energy = 0.733432974002 + Nuclear repulsion energy = 0.478056976079 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2473 + 2 -0.0801 + 3 0.0839 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.472839D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677613 1 H s 2 0.677620 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011851D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999983 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.394985D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740786 1 H s 2 -0.740817 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.820234208445 0.000000000000 0.000000000000 + 0.000000000000 62.820234208445 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.993366 0.000000 + + 2 2 0 0 -2.016793 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016793 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.438832 -36.575423 62.332483 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.051587 0.000000 0.000000 0.091736 + 2 H 0.000000 0.000000 0.942252 0.000000 0.000000 -0.091730 + 3 H 0.000000 0.000000 -5.993839 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2173390404887932 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1916881208 6.62D-04 4.69D-04 3.4 + 2 -1.1916883733 7.00D-06 6.85D-06 3.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.191688373336 + One-electron energy = -2.389619131127 + Two-electron energy = 0.731310275676 + Nuclear repulsion energy = 0.466620482115 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2298 + 2 -0.0801 + 3 0.0655 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.298420D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684508 1 H s 2 0.684525 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006343D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999967 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.545370D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.732035 1 H s 2 -0.732095 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.808388471383 0.000000000000 0.000000000000 + 0.000000000000 62.808388471383 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000030 5.919893 0.000000 + + 2 2 0 0 -2.005276 -0.649505 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.005276 -0.649505 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.485556 -35.705528 62.320729 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.166812 0.000000 0.000000 0.077618 + 2 H 0.000000 0.000000 0.754020 0.000000 0.000000 -0.077606 + 3 H 0.000000 0.000000 -5.920831 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1916883733362849 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1702001699 7.48D-04 5.36D-04 3.4 + 2 -1.1702005058 9.20D-07 6.60D-07 3.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.170200505804 + One-electron energy = -2.359244484476 + Two-electron energy = 0.731040522971 + Nuclear repulsion energy = 0.458003455701 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2150 + 2 -0.0800 + 3 0.0505 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.149861D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690003 1 H s 2 0.690028 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998913D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.048419D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.725421 1 H s 2 -0.725543 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.849739058764 0.000000000000 0.000000000000 + 0.000000000000 62.849739058764 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000041 5.843412 -0.000000 + + 2 2 0 0 -1.994737 -0.649485 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.994737 -0.649485 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.538791 -34.816242 62.361758 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.279683 0.000000 0.000000 0.065314 + 2 H 0.000000 0.000000 0.565558 0.000000 0.000000 -0.065294 + 3 H 0.000000 0.000000 -5.845241 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1702005058035043 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.4s + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1522821834 8.35D-04 6.05D-04 3.5 + 2 -1.1522826203 1.22D-06 9.14D-07 3.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.152282620309 + One-electron energy = -2.336533655093 + Two-electron energy = 0.732400458286 + Nuclear repulsion energy = 0.451850576499 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2024 + 2 -0.0799 + 3 0.0383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.023646D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694284 1 H s 2 0.694333 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989333D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999879 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.828946D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.720426 1 H s 2 -0.720658 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.946258268539 0.000000000000 0.000000000000 + 0.000000000000 62.946258268539 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000115 5.763671 -0.000000 + + 2 2 0 0 -1.985471 -0.649449 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.985471 -0.649449 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.594382 -33.910240 62.457528 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.390282 0.000000 0.000000 0.054747 + 2 H 0.000000 0.000000 0.376895 0.000000 0.000000 -0.054711 + 3 H 0.000000 0.000000 -5.767177 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1522826203089414 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1373918976 9.22D-04 6.71D-04 3.5 + 2 -1.1373924516 1.48D-06 1.18D-06 3.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.137392451600 + One-electron energy = -2.320547429461 + Two-electron energy = 0.735238940753 + Nuclear repulsion energy = 0.447916037108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1917 + 2 -0.0798 + 3 0.0283 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.916798D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697533 1 H s 2 0.697624 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.977057D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999775 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.830457D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716638 1 H s 2 -0.717073 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.101660026415 0.000000000000 0.000000000000 + 0.000000000000 63.101660026415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000250 5.680221 0.000000 + + 2 2 0 0 -1.977601 -0.649385 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.977601 -0.649385 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.649440 -32.991417 62.611723 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.498757 0.000000 0.000000 0.045748 + 2 H 0.000000 0.000000 0.188072 0.000000 0.000000 -0.045684 + 3 H 0.000000 0.000000 -5.686829 0.000000 0.000000 -0.000064 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1373924515997174 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1250453524 1.01D-03 7.36D-04 3.5 + 2 -1.1250460428 1.79D-06 1.50D-06 3.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.125046042799 + One-electron energy = -2.310559986027 + Two-electron energy = 0.739478711574 + Nuclear repulsion energy = 0.446035231653 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1827 + 2 -0.0796 + 3 0.0201 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.826832D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699902 1 H s 2 0.700069 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.960808D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999588 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.011085D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713718 1 H s 2 -0.714521 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.322326934181 0.000000000000 0.000000000000 + 0.000000000000 63.322326934181 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000469 5.592212 0.000000 + + 2 2 0 0 -1.971126 -0.649271 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971126 -0.649271 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.701928 -32.065095 62.830677 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605413 0.000000 0.000000 0.038132 + 2 H 0.000000 0.000000 -0.000949 0.000000 0.000000 -0.038020 + 3 H 0.000000 0.000000 -5.604464 0.000000 0.000000 -0.000112 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1250460427990683 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1148520626 1.10D-03 8.01D-04 3.6 + 2 -1.1148529189 2.24D-06 1.97D-06 3.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.114852918934 + One-electron energy = -2.306142771629 + Two-electron energy = 0.745139568045 + Nuclear repulsion energy = 0.446150284650 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1752 + 2 -0.0794 + 3 0.0134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.752061D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701492 1 H s 2 0.701797 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938402D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999252 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.343763D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711371 1 H s 2 -0.712836 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.605966341166 0.000000000000 0.000000000000 + 0.000000000000 63.605966341166 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000778 5.497704 -0.000000 + + 2 2 0 0 -1.965997 -0.649080 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965997 -0.649080 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.750761 -31.134715 63.112114 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.710055 0.000000 0.000000 0.031752 + 2 H 0.000000 0.000000 -0.189973 0.000000 0.000000 -0.031557 + 3 H 0.000000 0.000000 -5.520082 0.000000 0.000000 -0.000195 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1148529189344139 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1064488129 1.21D-03 8.73D-04 3.6 + 2 -1.1064499493 2.90D-06 2.68D-06 3.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106449949277 + One-electron energy = -2.307004541068 + Two-electron energy = 0.752313874443 + Nuclear repulsion energy = 0.448240717348 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1691 + 2 -0.0791 + 3 0.0081 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.691229D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702346 1 H s 2 0.702896 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.906429D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998655 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.114116D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709297 1 H s 2 -0.711936 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.958509569339 0.000000000000 0.000000000000 + 0.000000000000 63.958509569339 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001130 5.393536 -0.000000 + + 2 2 0 0 -1.962125 -0.648767 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962125 -0.648767 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.796108 -30.208625 63.461920 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.812986 0.000000 0.000000 0.026454 + 2 H 0.000000 0.000000 -0.379072 0.000000 0.000000 -0.026110 + 3 H 0.000000 0.000000 -5.433914 0.000000 0.000000 -0.000344 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1064499492772000 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0995500114 1.27D-03 9.23D-04 3.6 + 2 -1.0995512527 5.17D-06 4.73D-06 3.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.099551252677 + One-electron energy = -2.313138860159 + Two-electron energy = 0.761212391460 + Nuclear repulsion energy = 0.452375216022 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1644 + 2 -0.0786 + 3 0.0041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.644144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702397 1 H s 2 0.703390 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.860178D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997581 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.121145D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711854 2 H s 1 0.707150 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.379984422692 0.000000000000 0.000000000000 + 0.000000000000 64.379984422692 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001346 5.273645 0.000000 + + 2 2 0 0 -1.959454 -0.648273 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959454 -0.648273 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.839207 -29.297267 63.880122 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.914201 0.000000 0.000000 0.022100 + 2 H 0.000000 0.000000 -0.568224 0.000000 0.000000 -0.021475 + 3 H 0.000000 0.000000 -5.345977 0.000000 0.000000 -0.000624 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0995512526767741 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0939395923 1.47D-03 1.06D-03 3.7 + 2 -1.0939414073 8.87D-06 8.33D-06 3.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093941407275 + One-electron energy = -2.324809255363 + Two-electron energy = 0.772183373437 + Nuclear repulsion energy = 0.458684474651 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1612 + 2 -0.0779 + 3 0.0016 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.612121D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701397 1 H s 2 0.703220 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.794117D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995610 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.639507D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712772 2 H s 1 0.704431 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.873365803464 0.000000000000 0.000000000000 + 0.000000000000 64.873365803464 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000960 5.126755 0.000000 + + 2 2 0 0 -1.958006 -0.647520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958006 -0.647520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.882426 -28.421585 64.369673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.013828 0.000000 0.000000 0.018547 + 2 H 0.000000 0.000000 -0.757417 0.000000 0.000000 -0.017364 + 3 H 0.000000 0.000000 -5.256411 0.000000 0.000000 -0.001183 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0939414072747391 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0895289653 1.76D-03 1.25D-03 3.7 + 2 -1.0895319141 8.22D-06 5.88D-06 3.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089531914148 + One-electron energy = -2.342869169799 + Two-electron energy = 0.785888947497 + Nuclear repulsion energy = 0.467448308155 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1600 + 2 -0.0770 + 3 0.0012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.599619D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698693 1 H s 2 0.702176 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.704086D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991793 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.236482D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715117 2 H s 1 0.700239 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.424799823190 0.000000000000 0.000000000000 + 0.000000000000 65.424799823190 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001144 4.928384 0.000000 + + 2 2 0 0 -1.958010 -0.646425 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958010 -0.646425 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928931 -27.616075 64.916826 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.111241 0.000000 0.000000 0.015663 + 2 H 0.000000 0.000000 -0.946602 0.000000 0.000000 -0.013278 + 3 H 0.000000 0.000000 -5.164639 0.000000 0.000000 -0.002384 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0895319141478883 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0864663296 2.40D-03 1.70D-03 3.8 + 2 -1.0864734613 3.26D-05 2.88D-05 3.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086473461272 + One-electron energy = -2.369359436968 + Two-electron energy = 0.803744824646 + Nuclear repulsion energy = 0.479141151050 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1619 + 2 -0.0759 + 3 0.0044 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619221D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699705 2 H s 1 0.692384 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.592678D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983445 3 H s 1 -0.202966 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.407789D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719822 2 H s 1 0.692398 1 H s + 3 0.177024 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.002865602674 0.000000000000 0.000000000000 + 0.000000000000 66.002865602674 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007049 4.614660 0.000000 + + 2 2 0 0 -1.960275 -0.644925 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960275 -0.644925 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980411 -26.970236 65.490403 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.205035 0.000000 0.000000 0.013301 + 2 H 0.000000 0.000000 -1.135704 0.000000 0.000000 -0.007994 + 3 H 0.000000 0.000000 -5.069331 0.000000 0.000000 -0.005307 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0864734612719316 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0859014291 4.60D-03 3.32D-03 3.8 + 2 -1.0859703104 8.39D-04 6.00D-04 3.8 + 3 -1.0859737455 7.18D-05 5.12D-05 3.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.085973745541 + One-electron energy = -2.415166119338 + Two-electron energy = 0.833982798547 + Nuclear repulsion energy = 0.495209575251 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1750 + 2 -0.0753 + 3 0.0196 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.749789D-01 + MO Center= 0.0D+00, 0.0D+00, 9.9D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.692712 2 H s 1 0.667504 1 H s + 3 0.192641 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.526300D-02 + MO Center= 0.0D+00, 0.0D+00, -2.0D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.949381 3 H s 1 -0.333597 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.957643D-02 + MO Center= 0.0D+00, 0.0D+00, 9.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.730827 2 H s 1 0.665699 1 H s + 3 0.282926 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.413422873112 0.000000000000 0.000000000000 + 0.000000000000 66.413422873112 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.11 0.11 + 2 H 1 -0.00 -0.00 + 3 H 1 0.89 0.89 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.019700 3.724461 -0.000000 + + 2 2 0 0 -1.970850 -0.643301 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970850 -0.643301 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.994260 -27.061719 65.897773 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.286633 0.000000 0.000000 0.011131 + 2 H 0.000000 0.000000 -1.324644 0.000000 0.000000 0.006847 + 3 H 0.000000 0.000000 -4.961989 0.000000 0.000000 -0.017977 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.0859737455405556 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3052991761 3.81D-04 2.82D-04 3.8 + 2 -1.3052992474 7.57D-07 7.32D-07 3.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.305299247447 + One-electron energy = -2.572533728102 + Two-electron energy = 0.746377121408 + Nuclear repulsion energy = 0.520857359248 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3062 + 2 -0.0801 + 3 0.1546 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.061785D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.652476 2 H s 3 0.652476 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.012286D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.545647D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.778248 2 H s 3 -0.778243 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.636753541152 0.000000000000 0.000000000000 + 0.000000000000 64.636753541152 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.250369 -0.000000 + + 2 2 0 0 -2.046246 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046246 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375402 -39.717291 64.134898 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.250426 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.461909 0.000000 0.000000 0.133823 + 3 H 0.000000 0.000000 -4.788517 0.000000 0.000000 -0.133824 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3052992474465219 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3704851658 2.96D-04 2.41D-04 3.9 + 2 -1.3704852044 9.35D-07 6.59D-07 3.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.370485204423 + One-electron energy = -2.702694049265 + Two-electron energy = 0.767039698999 + Nuclear repulsion energy = 0.565169145843 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3506 + 2 -0.0801 + 3 0.2171 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.506050D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.632888 2 H s 3 0.632888 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.010313D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.171135D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.815568 2 H s 3 -0.815566 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.578259656736 0.000000000000 0.000000000000 + 0.000000000000 63.578259656736 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.268452 -0.000000 + + 2 2 0 0 -2.057963 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057963 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391123 -39.943301 63.084622 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.268478 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.694811 0.000000 0.000000 0.156514 + 3 H 0.000000 0.000000 -4.573667 0.000000 0.000000 -0.156515 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3704852044225451 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4205462328 2.39D-04 2.02D-04 3.9 + 2 -1.4205462558 1.07D-06 9.01D-07 3.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.420546255846 + One-electron energy = -2.807297136323 + Two-electron energy = 0.783486873499 + Nuclear repulsion energy = 0.603264006978 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3865 + 2 -0.0800 + 3 0.2740 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.864945D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.617238 2 H s 3 0.617238 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.003209D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.739860D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.852739 2 H s 3 -0.852738 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.086364614578 0.000000000000 0.000000000000 + 0.000000000000 64.086364614578 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.339551 0.000000 + + 2 2 0 0 -2.061224 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061224 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.427103 -40.839557 63.588782 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.339562 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.884537 0.000000 0.000000 0.167100 + 3 H 0.000000 0.000000 -4.455025 0.000000 0.000000 -0.167100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4205462558455058 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4721458912 1.87D-04 1.64D-04 3.9 + 2 -1.4721458675 1.13D-06 9.94D-07 3.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472145867543 + One-electron energy = -2.927662033018 + Two-electron energy = 0.803327452499 + Nuclear repulsion energy = 0.652188712977 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4269 + 2 -0.0799 + 3 0.3448 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.268842D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600245 2 H s 3 0.600245 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993609D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.448296D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.903695 2 H s 3 -0.903695 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.845523708896 0.000000000000 0.000000000000 + 0.000000000000 64.845523708896 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.417524 0.000000 + + 2 2 0 0 -2.059236 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059236 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482268 -41.834195 64.342047 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.417529 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.076284 0.000000 0.000000 0.168742 + 3 H 0.000000 0.000000 -4.341245 0.000000 0.000000 -0.168742 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4721458675426975 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5210162946 1.40D-04 1.27D-04 4.0 + 2 -1.5210163009 1.00D-06 9.10D-07 4.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521016300945 + One-electron energy = -3.062217531467 + Two-electron energy = 0.825703022641 + Nuclear repulsion energy = 0.715498207880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4718 + 2 -0.0798 + 3 0.4317 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.718434D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582639 2 H s 3 0.582639 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.982188D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.317235D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.973948 2 H s 3 -0.973947 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.984716061584 0.000000000000 0.000000000000 + 0.000000000000 65.984716061584 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.508401 -0.000000 + + 2 2 0 0 -2.051664 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051664 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.552296 -43.008833 65.472395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.508403 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.270986 0.000000 0.000000 0.155520 + 3 H 0.000000 0.000000 -4.237417 0.000000 0.000000 -0.155520 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5210163009454658 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5605048595 9.61D-05 8.99D-05 4.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560504859496 + One-electron energy = -3.205706120147 + Two-electron energy = 0.848582955083 + Nuclear repulsion energy = 0.796618305568 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5208 + 2 -0.0797 + 3 0.5353 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.207680D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565648 2 H s 3 0.565648 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.970132D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.353278D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.069298 2 H s 3 -1.069298 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.715130547753 0.000000000000 0.000000000000 + 0.000000000000 67.715130547753 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.621749 0.000000 + + 2 2 0 0 -2.039512 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039512 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.628938 -44.497089 67.189374 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.621749 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.468846 0.000000 0.000000 0.118708 + 3 H 0.000000 0.000000 -4.152903 0.000000 0.000000 -0.118708 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5605048594960329 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5817562736 3.39D-05 3.34D-05 4.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581756273601 + One-electron energy = -3.341508530271 + Two-electron energy = 0.867906474301 + Nuclear repulsion energy = 0.891845782369 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5694 + 2 -0.0796 + 3 0.6485 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.694003D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551276 2 H s 3 0.551276 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.959206D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.485172D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.187204 2 H s 3 -1.187203 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.479868203700 0.000000000000 0.000000000000 + 0.000000000000 70.479868203700 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.777160 0.000000 + + 2 2 0 0 -2.025755 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025755 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.698628 -46.579428 69.932645 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.777161 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.668237 0.000000 0.000000 0.046845 + 3 H 0.000000 0.000000 -4.108923 0.000000 0.000000 -0.046845 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5817562736013107 + neb: sum0a,sum0b,sum0,sum0_old= 0.18153941230709444 0.10938644969139166 0.10938644969139166 0.18153941230709444 1 T 0.10000000000000002 + neb: imax,Gmax= 36 7.3913736698374505E-002 + + neb: Path Energy # 2 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5817562736154411 + neb: 3 -1.5605048597299671 + neb: 4 -1.5210163015829037 + neb: 5 -1.4721458690597244 + neb: 6 -1.4205462589344446 + neb: 7 -1.3704852101445606 + neb: 8 -1.3243780512113921 + neb: 9 -1.2833570383239472 + neb: 10 -1.2477390977371621 + neb: 11 -1.2173390404887932 + neb: 12 -1.1916883733362849 + neb: 13 -1.1702005058035043 + neb: 14 -1.1522826203089414 + neb: 15 -1.1373924515997174 + neb: 16 -1.1250460427990683 + neb: 17 -1.1148529189344139 + neb: 18 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1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.581756 +H 0.000000 0.000000 2.174348 +H 0.000000 0.000000 1.411970 +H 0.000000 0.000000 -3.586317 + 3 +energy= -1.560505 +H 0.000000 0.000000 2.197621 +H 0.000000 0.000000 1.306457 +H 0.000000 0.000000 -3.504078 + 3 +energy= -1.521016 +H 0.000000 0.000000 2.242344 +H 0.000000 0.000000 1.201754 +H 0.000000 0.000000 -3.444097 + 3 +energy= -1.472146 +H 0.000000 0.000000 2.297287 +H 0.000000 0.000000 1.098722 +H 0.000000 0.000000 -3.396009 + 3 +energy= -1.420546 +H 0.000000 0.000000 2.357497 +H 0.000000 0.000000 0.997254 +H 0.000000 0.000000 -3.354751 + 3 +energy= -1.370485 +H 0.000000 0.000000 2.420279 +H 0.000000 0.000000 0.896855 +H 0.000000 0.000000 -3.317134 + 3 +energy= -1.324378 +H 0.000000 0.000000 2.484053 +H 0.000000 0.000000 0.797062 +H 0.000000 0.000000 -3.281115 + 3 +energy= -1.283357 +H 0.000000 0.000000 2.547841 +H 0.000000 0.000000 0.697552 +H 0.000000 0.000000 -3.245393 + 3 +energy= -1.247739 +H 0.000000 0.000000 2.611013 +H 0.000000 0.000000 0.598113 +H 0.000000 0.000000 -3.209126 + 3 +energy= -1.217339 +H 0.000000 0.000000 2.673184 +H 0.000000 0.000000 0.498618 +H 0.000000 0.000000 -3.171802 + 3 +energy= -1.191688 +H 0.000000 0.000000 2.734158 +H 0.000000 0.000000 0.399010 +H 0.000000 0.000000 -3.133168 + 3 +energy= -1.170201 +H 0.000000 0.000000 2.793887 +H 0.000000 0.000000 0.299280 +H 0.000000 0.000000 -3.093167 + 3 +energy= -1.152283 +H 0.000000 0.000000 2.852413 +H 0.000000 0.000000 0.199444 +H 0.000000 0.000000 -3.051858 + 3 +energy= -1.137392 +H 0.000000 0.000000 2.909816 +H 0.000000 0.000000 0.099524 +H 0.000000 0.000000 -3.009339 + 3 +energy= -1.125046 +H 0.000000 0.000000 2.966256 +H 0.000000 0.000000 -0.000502 +H 0.000000 0.000000 -2.965754 + 3 +energy= -1.114853 +H 0.000000 0.000000 3.021630 +H 0.000000 0.000000 -0.100529 +H 0.000000 0.000000 -2.921100 + 3 +energy= -1.106450 +H 0.000000 0.000000 3.076098 +H 0.000000 0.000000 -0.200596 +H 0.000000 0.000000 -2.875502 + 3 +energy= -1.099551 +H 0.000000 0.000000 3.129659 +H 0.000000 0.000000 -0.300691 +H 0.000000 0.000000 -2.828968 + 3 +energy= -1.093941 +H 0.000000 0.000000 3.182380 +H 0.000000 0.000000 -0.400808 +H 0.000000 0.000000 -2.781572 + 3 +energy= -1.089532 +H 0.000000 0.000000 3.233928 +H 0.000000 0.000000 -0.500920 +H 0.000000 0.000000 -2.733008 + 3 +energy= -1.086473 +H 0.000000 0.000000 3.283562 +H 0.000000 0.000000 -0.600988 +H 0.000000 0.000000 -2.682573 + 3 +energy= -1.085974 +H 0.000000 0.000000 3.326742 +H 0.000000 0.000000 -0.700971 +H 0.000000 0.000000 -2.625770 + 3 +energy= -1.305299 +H 0.000000 0.000000 3.307582 +H 0.000000 0.000000 -0.773609 +H 0.000000 0.000000 -2.533973 + 3 +energy= -1.370485 +H 0.000000 0.000000 3.317134 +H 0.000000 0.000000 -0.896855 +H 0.000000 0.000000 -2.420279 + 3 +energy= -1.420546 +H 0.000000 0.000000 3.354751 +H 0.000000 0.000000 -0.997254 +H 0.000000 0.000000 -2.357497 + 3 +energy= -1.472146 +H 0.000000 0.000000 3.396009 +H 0.000000 0.000000 -1.098722 +H 0.000000 0.000000 -2.297287 + 3 +energy= -1.521016 +H 0.000000 0.000000 3.444097 +H 0.000000 0.000000 -1.201754 +H 0.000000 0.000000 -2.242344 + 3 +energy= -1.560505 +H 0.000000 0.000000 3.504078 +H 0.000000 0.000000 -1.306457 +H 0.000000 0.000000 -2.197621 + 3 +energy= -1.581756 +H 0.000000 0.000000 3.586317 +H 0.000000 0.000000 -1.411970 +H 0.000000 0.000000 -2.174348 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 2 -1.323417 -1.137392 -1.582997 -1.085974 0.07391 0.01980 0.08608 0.22907 4.1 + + + it,converged= 2 F + neb: iteration # 3 + neb: using fixed point + neb: ||,= 0.13850273336457691 1.3660250115910013 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840189106 1.41D-05 1.38D-05 4.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584018910551 + One-electron energy = -3.395067543684 + Two-electron energy = 0.877387595325 + Nuclear repulsion energy = 0.933661037808 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5867 + 2 -0.0796 + 3 0.6917 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.867085D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546743 1 H s 2 0.546743 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957236D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.916885D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.235877 1 H s 2 -1.235877 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.282267769125 0.000000000000 0.000000000000 + 0.000000000000 69.282267769125 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.723959 -0.000000 + + 2 2 0 0 -2.020766 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020766 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721221 -45.861147 68.744343 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.042754 0.000000 0.000000 0.008735 + 2 H 0.000000 0.000000 2.681205 0.000000 0.000000 -0.008735 + 3 H 0.000000 0.000000 -6.723959 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840189105508373 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5704642480 1.31D-04 1.23D-04 4.4 + 2 -1.5704642527 1.06D-06 9.93D-07 4.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570464252725 + One-electron energy = -3.263751944748 + Two-electron energy = 0.860096014870 + Nuclear repulsion energy = 0.833191677153 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5383 + 2 -0.0797 + 3 0.5748 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.382864D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.560183 1 H s 2 0.560183 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968419D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.748227D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.108852 1 H s 2 -1.108852 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.923928613751 0.000000000000 0.000000000000 + 0.000000000000 65.923928613751 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.539319 -0.000000 + + 2 2 0 0 -2.034650 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034650 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.655018 -43.412225 65.412079 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.065909 0.000000 0.000000 0.097851 + 2 H 0.000000 0.000000 2.473411 0.000000 0.000000 -0.097851 + 3 H 0.000000 0.000000 -6.539320 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5704642527248578 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5343193901 5.43D-05 4.96D-05 4.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.534319390113 + One-electron energy = -3.112969015145 + Two-electron energy = 0.836636671590 + Nuclear repulsion energy = 0.742012953442 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4863 + 2 -0.0798 + 3 0.4613 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.862890D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.577365 1 H s 2 0.577365 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981491D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.613339D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999923 1 H s 2 -0.999923 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.054191502764 0.000000000000 0.000000000000 + 0.000000000000 64.054191502764 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.418308 0.000000 + + 2 2 0 0 -2.048382 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048382 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.575266 -41.844229 63.556859 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.148515 0.000000 0.000000 0.147419 + 2 H 0.000000 0.000000 2.269795 0.000000 0.000000 -0.147419 + 3 H 0.000000 0.000000 -6.418310 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5343193901130707 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4855458042 7.24D-05 6.37D-05 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.485545804199 + One-electron energy = -2.969465057023 + Two-electron energy = 0.812791426160 + Nuclear repulsion energy = 0.671127826664 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4383 + 2 -0.0799 + 3 0.3662 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.383191D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.595614 1 H s 2 0.595614 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994134D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.661555D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.920121 1 H s 2 -0.920122 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.960298946859 0.000000000000 0.000000000000 + 0.000000000000 62.960298946859 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.328974 0.000000 + + 2 2 0 0 -2.057766 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057766 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.499579 -40.705488 62.471460 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.257078 0.000000 0.000000 0.166976 + 2 H 0.000000 0.000000 2.071901 0.000000 0.000000 -0.166976 + 3 H 0.000000 0.000000 -6.328979 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4855458041986020 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4325819141 9.07D-05 7.68D-05 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.432581914129 + One-electron energy = -2.841074666190 + Two-electron energy = 0.791343443308 + Nuclear repulsion energy = 0.617149308753 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3955 + 2 -0.0800 + 3 0.2892 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.955187D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613369 1 H s 2 0.613369 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004806D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.891938D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.863225 1 H s 2 -0.863226 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.323407463552 0.000000000000 0.000000000000 + 0.000000000000 62.323407463552 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.256588 0.000000 + + 2 2 0 0 -2.061259 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061259 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.438372 -39.794555 61.839513 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.377688 0.000000 0.000000 0.168477 + 2 H 0.000000 0.000000 1.878912 0.000000 0.000000 -0.168477 + 3 H 0.000000 0.000000 -6.256600 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4325819141290017 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3806240506 1.10D-04 8.98D-05 4.5 + 2 -1.3806240559 3.46D-07 2.82D-07 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.380624055902 + One-electron energy = -2.729704762263 + Two-electron energy = 0.773434055091 + Nuclear repulsion energy = 0.575646651270 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3577 + 2 -0.0801 + 3 0.2279 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.577041D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.629767 1 H s 2 0.629768 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012722D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.279062D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.822378 1 H s 2 -0.822380 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.968611881435 0.000000000000 0.000000000000 + 0.000000000000 61.968611881435 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.192782 -0.000000 + + 2 2 0 0 -2.059026 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059026 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396908 -39.000403 61.487472 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.503725 0.000000 0.000000 0.159214 + 2 H 0.000000 0.000000 1.689087 0.000000 0.000000 -0.159213 + 3 H 0.000000 0.000000 -6.192812 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3806240559016394 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3325660605 1.31D-04 1.03D-04 4.6 + 2 -1.3325660686 2.11D-07 1.46D-07 4.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.332566068569 + One-electron energy = -2.635172796100 + Two-electron energy = 0.759282976550 + Nuclear repulsion energy = 0.543323750981 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3246 + 2 -0.0802 + 3 0.1794 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.245659D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.644376 1 H s 2 0.644376 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017572D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.794281D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.792638 1 H s 2 -0.792643 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.793849095697 0.000000000000 0.000000000000 + 0.000000000000 61.793849095697 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.132562 -0.000000 + + 2 2 0 0 -2.052181 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052181 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377022 -38.258547 61.314067 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.631629 0.000000 0.000000 0.144348 + 2 H 0.000000 0.000000 1.500996 0.000000 0.000000 -0.144347 + 3 H 0.000000 0.000000 -6.132625 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3325660685689442 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2897678609 1.53D-04 1.17D-04 4.6 + 2 -1.2897678728 2.07D-07 2.07D-07 4.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.289767872778 + One-electron energy = -2.556333168014 + Two-electron energy = 0.748644379023 + Nuclear repulsion energy = 0.517920916213 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2958 + 2 -0.0802 + 3 0.1411 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.957775D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657030 1 H s 2 0.657032 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019382D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.411207D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.770700 1 H s 2 -0.770710 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.737406370683 0.000000000000 0.000000000000 + 0.000000000000 61.737406370683 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.072872 -0.000000 + + 2 2 0 0 -2.042197 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042197 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378176 -37.530759 61.258062 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.759296 0.000000 0.000000 0.127240 + 2 H 0.000000 0.000000 1.313706 0.000000 0.000000 -0.127239 + 3 H 0.000000 0.000000 -6.073001 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2897678727780577 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2526375849 1.77D-04 1.32D-04 4.6 + 2 -1.2526376018 1.14D-06 1.12D-06 4.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.252637601785 + One-electron energy = -2.491629685195 + Two-electron energy = 0.741100859711 + Nuclear repulsion energy = 0.497891223699 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2710 + 2 -0.0802 + 3 0.1108 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.709781D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.667737 1 H s 2 0.667740 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018361D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.107850D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.754357 1 H s 2 -0.754376 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.760333147739 0.000000000000 0.000000000000 + 0.000000000000 61.760333147739 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 6.011760 -0.000000 + + 2 2 0 0 -2.030517 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030517 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.398148 -36.793753 61.280811 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.885401 0.000000 0.000000 0.109947 + 2 H 0.000000 0.000000 1.126620 0.000000 0.000000 -0.109943 + 3 H 0.000000 0.000000 -6.012021 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2526376017847842 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2210099047 2.02D-04 1.47D-04 4.7 + 2 -1.2210099279 3.84D-06 3.82D-06 4.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.221009927930 + One-electron energy = -2.439388760059 + Two-electron energy = 0.736220351721 + Nuclear repulsion energy = 0.482158480408 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2498 + 2 -0.0801 + 3 0.0867 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.497630D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.676603 1 H s 2 0.676607 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014810D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999981 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.666502D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.742109 1 H s 2 -0.742147 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.838681316773 0.000000000000 0.000000000000 + 0.000000000000 61.838681316773 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.947991 0.000000 + + 2 2 0 0 -2.018340 -0.649514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018340 -0.649514 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.433517 -36.034053 61.358551 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.009127 0.000000 0.000000 0.093700 + 2 H 0.000000 0.000000 0.939381 0.000000 0.000000 -0.093693 + 3 H 0.000000 0.000000 -5.948509 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2210099279302455 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1943976132 2.28D-04 1.62D-04 4.7 + 2 -1.1943976299 3.10D-07 2.20D-07 4.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.194397629876 + One-electron energy = -2.397974718287 + Two-electron energy = 0.733618084505 + Nuclear repulsion energy = 0.469959003906 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2317 + 2 -0.0801 + 3 0.0674 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.317010D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.683792 1 H s 2 0.683806 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008983D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999964 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.737896D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.732908 1 H s 2 -0.732978 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.960162207006 0.000000000000 0.000000000000 + 0.000000000000 61.960162207006 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 5.880860 0.000000 + + 2 2 0 0 -2.006554 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.006554 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.479963 -35.245696 61.479088 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.130052 0.000000 0.000000 0.079139 + 2 H 0.000000 0.000000 0.751821 0.000000 0.000000 -0.079127 + 3 H 0.000000 0.000000 -5.881873 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1943976298761361 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1721761537 2.54D-04 1.81D-04 4.7 + 2 -1.1721761763 5.47D-06 5.43D-06 4.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.172176176262 + One-electron energy = -2.365892403976 + Two-electron energy = 0.732973147070 + Nuclear repulsion energy = 0.460743080645 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2164 + 2 -0.0800 + 3 0.0519 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.163700D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689506 1 H s 2 0.689530 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.001124D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999932 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.185299D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.725990 1 H s 2 -0.726125 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.121296053227 0.000000000000 0.000000000000 + 0.000000000000 62.121296053227 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000015 5.810010 -0.000000 + + 2 2 0 0 -1.995741 -0.649483 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.995741 -0.649483 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.533472 -34.428285 61.638971 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.248056 0.000000 0.000000 0.066461 + 2 H 0.000000 0.000000 0.563905 0.000000 0.000000 -0.066439 + 3 H 0.000000 0.000000 -5.811961 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1721761762617402 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1537093655 2.80D-04 2.02D-04 4.8 + 2 -1.1537093931 9.08D-06 9.06D-06 4.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.153709393123 + One-electron energy = -2.341863885351 + Two-electron energy = 0.734038116452 + Nuclear repulsion energy = 0.454116375776 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2034 + 2 -0.0799 + 3 0.0393 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.033891D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693947 1 H s 2 0.693993 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991083D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999872 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.926716D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.720789 1 H s 2 -0.721041 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.324000702627 0.000000000000 0.000000000000 + 0.000000000000 62.324000702627 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000072 5.735191 -0.000000 + + 2 2 0 0 -1.986230 -0.649445 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.986230 -0.649445 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.589828 -33.584794 61.840102 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.363218 0.000000 0.000000 0.055597 + 2 H 0.000000 0.000000 0.375672 0.000000 0.000000 -0.055559 + 3 H 0.000000 0.000000 -5.738890 0.000000 0.000000 -0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1537093931228126 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1384137681 3.06D-04 2.23D-04 4.8 + 2 -1.1384138028 3.96D-07 2.88D-07 4.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.138413802830 + One-electron energy = -2.324861620769 + Two-electron energy = 0.736643717599 + Nuclear repulsion energy = 0.449804100340 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1924 + 2 -0.0798 + 3 0.0290 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.924352D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697303 1 H s 2 0.697398 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.978226D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999765 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.900778D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716865 1 H s 2 -0.717323 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.572669767709 0.000000000000 0.000000000000 + 0.000000000000 62.572669767709 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000243 5.655981 0.000000 + + 2 2 0 0 -1.978155 -0.649378 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.978155 -0.649378 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.645529 -32.719809 62.086840 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.475717 0.000000 0.000000 0.046369 + 2 H 0.000000 0.000000 0.187173 0.000000 0.000000 -0.046303 + 3 H 0.000000 0.000000 -5.662890 0.000000 0.000000 -0.000066 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1384138028299360 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1257729942 3.31D-04 2.42D-04 4.8 + 2 -1.1257730362 5.25D-07 3.88D-07 4.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.125773036165 + One-electron energy = -2.314092811699 + Two-electron energy = 0.740697673165 + Nuclear repulsion energy = 0.447622102369 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1832 + 2 -0.0796 + 3 0.0206 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.832413D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699744 1 H s 2 0.699918 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961418D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999571 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.062353D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713851 1 H s 2 -0.714690 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.874167834630 0.000000000000 0.000000000000 + 0.000000000000 62.874167834630 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000460 5.571557 0.000000 + + 2 2 0 0 -1.971522 -0.649262 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971522 -0.649262 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.698897 -31.839347 62.385997 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.585869 0.000000 0.000000 0.038580 + 2 H 0.000000 0.000000 -0.001601 0.000000 0.000000 -0.038465 + 3 H 0.000000 0.000000 -5.584269 0.000000 0.000000 -0.000115 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1257730361648133 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1153678461 3.58D-04 2.61D-04 4.9 + 2 -1.1153678961 6.99D-07 5.40D-07 4.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.115367896098 + One-electron energy = -2.309074617247 + Two-electron energy = 0.746210365592 + Nuclear repulsion energy = 0.447496355557 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1756 + 2 -0.0794 + 3 0.0138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.756220D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701380 1 H s 2 0.701694 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938425D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999227 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.381954D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711438 1 H s 2 -0.712956 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.227412067678 0.000000000000 0.000000000000 + 0.000000000000 63.227412067678 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000764 5.480007 -0.000000 + + 2 2 0 0 -1.966277 -0.649066 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966277 -0.649066 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.748557 -30.947698 62.736499 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.693537 0.000000 0.000000 0.032070 + 2 H 0.000000 0.000000 -0.190460 0.000000 0.000000 -0.031870 + 3 H 0.000000 0.000000 -5.503077 0.000000 0.000000 -0.000200 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1153678960978533 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1068197048 3.87D-04 2.81D-04 4.9 + 2 -1.1068197654 9.72D-07 7.71D-07 4.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106819765431 + One-electron energy = -2.309496276573 + Two-electron energy = 0.753272948557 + Nuclear repulsion energy = 0.449403562585 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1694 + 2 -0.0791 + 3 0.0084 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.694442D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702255 1 H s 2 0.702819 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.905841D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998617 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.413500D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709315 1 H s 2 -0.712033 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.636669081466 0.000000000000 0.000000000000 + 0.000000000000 63.636669081466 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001104 5.378094 -0.000000 + + 2 2 0 0 -1.962326 -0.648748 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962326 -0.648748 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.794612 -30.053134 63.142578 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.798922 0.000000 0.000000 0.026679 + 2 H 0.000000 0.000000 -0.379409 0.000000 0.000000 -0.026327 + 3 H 0.000000 0.000000 -5.419514 0.000000 0.000000 -0.000352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1068197654310012 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0998226486 4.25D-04 3.06D-04 5.0 + 2 -1.0998227277 1.32D-06 1.07D-06 5.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.099822727707 + One-electron energy = -2.315319712277 + Two-electron energy = 0.762093850533 + Nuclear repulsion energy = 0.453403134036 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1647 + 2 -0.0786 + 3 0.0044 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.646777D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702310 1 H s 2 0.703326 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.858977D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997522 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.374582D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711947 2 H s 1 0.707125 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.103343972303 0.000000000000 0.000000000000 + 0.000000000000 64.103343972303 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001293 5.259724 0.000000 + + 2 2 0 0 -1.959607 -0.648247 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959607 -0.648247 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.838318 -29.167021 63.605630 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.902094 0.000000 0.000000 0.022259 + 2 H 0.000000 0.000000 -0.568448 0.000000 0.000000 -0.021620 + 3 H 0.000000 0.000000 -5.333646 0.000000 0.000000 -0.000639 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0998227277071886 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0941500537 4.80D-04 3.40D-04 5.0 + 2 -1.0941501732 1.58D-06 1.36D-06 5.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094150173201 + One-electron energy = -2.326799284874 + Two-electron energy = 0.773025292963 + Nuclear repulsion energy = 0.459623818709 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1615 + 2 -0.0779 + 3 0.0019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.614509D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701292 1 H s 2 0.703154 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.792333D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995514 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.881183D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712879 2 H s 1 0.704356 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.630453036081 0.000000000000 0.000000000000 + 0.000000000000 64.630453036081 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000851 5.113446 0.000000 + + 2 2 0 0 -1.958137 -0.647487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958137 -0.647487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.882058 -28.310976 64.128646 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.003178 0.000000 0.000000 0.018660 + 2 H 0.000000 0.000000 -0.757548 0.000000 0.000000 -0.017450 + 3 H 0.000000 0.000000 -5.245629 0.000000 0.000000 -0.001210 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0941501732014380 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0897103189 5.79D-04 4.12D-04 5.0 + 2 -1.0897106525 3.52D-06 3.08D-06 5.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089710652543 + One-electron energy = -2.344832262658 + Two-electron energy = 0.786757899337 + Nuclear repulsion energy = 0.468363710779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1602 + 2 -0.0770 + 3 0.0015 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.602220D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.702091 2 H s 1 0.698531 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.701426D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991615 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.512143D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715264 2 H s 1 0.700085 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.199999050234 0.000000000000 0.000000000000 + 0.000000000000 65.199999050234 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001301 4.914002 0.000000 + + 2 2 0 0 -1.958151 -0.646381 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958151 -0.646381 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928983 -27.518816 64.693770 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.101357 0.000000 0.000000 0.015746 + 2 H 0.000000 0.000000 -0.946643 0.000000 0.000000 -0.013305 + 3 H 0.000000 0.000000 -5.154714 0.000000 0.000000 -0.002441 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0897106525427671 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0866653193 8.11D-04 5.84D-04 5.1 + 2 -1.0866661552 4.72D-06 4.63D-06 5.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086666155231 + One-electron energy = -2.371622826341 + Two-electron energy = 0.804805515142 + Nuclear repulsion energy = 0.480151155968 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1623 + 2 -0.0759 + 3 0.0048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.623062D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699561 2 H s 1 0.692032 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.590218D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983001 3 H s 1 -0.205429 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.838532D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720073 2 H s 1 0.692023 1 H s + 3 0.179169 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.770062273203 0.000000000000 0.000000000000 + 0.000000000000 65.770062273203 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007484 4.594120 0.000000 + + 2 2 0 0 -1.960499 -0.644870 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960499 -0.644870 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980698 -26.879879 65.259407 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.194755 0.000000 0.000000 0.013367 + 2 H 0.000000 0.000000 -1.135627 0.000000 0.000000 -0.007899 + 3 H 0.000000 0.000000 -5.059128 0.000000 0.000000 -0.005467 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0866661552313626 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0863928829 1.59D-03 1.15D-03 5.1 + 2 -1.0864095568 3.92D-04 2.80D-04 5.1 + 3 -1.0864115652 9.47D-05 6.75D-05 5.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086411565222 + One-electron energy = -2.421522682882 + Two-electron energy = 0.838376931241 + Nuclear repulsion energy = 0.496734186419 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1784 + 2 -0.0755 + 3 0.0230 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.783504D-01 + MO Center= 0.0D+00, 0.0D+00, 9.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.691441 2 H s 1 0.660719 1 H s + 3 0.210248 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.546485D-02 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.939870 3 H s 1 -0.359474 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.304664D-02 + MO Center= 0.0D+00, 0.0D+00, 9.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.732364 2 H s 1 -0.658963 1 H s + 3 -0.302252 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.078502261562 0.000000000000 0.000000000000 + 0.000000000000 66.078502261562 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.13 0.13 + 2 H 1 -0.00 -0.00 + 3 H 1 0.87 0.87 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.019417 3.512218 -0.000000 + + 2 2 0 0 -1.973481 -0.643362 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973481 -0.643362 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.972199 -27.180787 65.565453 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.271578 0.000000 0.000000 0.011085 + 2 H 0.000000 0.000000 -1.323825 0.000000 0.000000 0.010223 + 3 H 0.000000 0.000000 -4.947753 0.000000 0.000000 -0.021308 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.0864115652220885 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3081233185 5.20D-05 4.00D-05 5.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.308123318472 + One-electron energy = -2.580015347963 + Two-electron energy = 0.748216179769 + Nuclear repulsion energy = 0.523675849722 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3081 + 2 -0.0801 + 3 0.1571 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.080743D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.651643 2 H s 3 0.651643 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013465D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.570633D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.779668 2 H s 3 -0.779663 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.066870187861 0.000000000000 0.000000000000 + 0.000000000000 64.066870187861 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.223872 -0.000000 + + 2 2 0 0 -2.046931 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046931 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375199 -39.386772 63.569439 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.223930 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.459167 0.000000 0.000000 0.134976 + 3 H 0.000000 0.000000 -4.764763 0.000000 0.000000 -0.134977 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3081233184717462 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3777577317 8.79D-05 7.11D-05 5.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.377757731677 + One-electron energy = -2.722347421798 + Two-electron energy = 0.771771907984 + Nuclear repulsion energy = 0.572817782137 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3557 + 2 -0.0801 + 3 0.2248 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.556900D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.630652 2 H s 3 0.630652 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.012218D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.248213D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.820422 2 H s 3 -0.820420 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.338812872619 0.000000000000 0.000000000000 + 0.000000000000 62.338812872619 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.209791 -0.000000 + + 2 2 0 0 -2.058746 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058746 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395198 -39.211327 61.854799 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.209818 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.688568 0.000000 0.000000 0.158476 + 3 H 0.000000 0.000000 -4.521250 0.000000 0.000000 -0.158476 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3777577316774994 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4325819087 9.07D-05 7.68D-05 5.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.432581908744 + One-electron energy = -2.841074651117 + Two-electron energy = 0.791343439667 + Nuclear repulsion energy = 0.617149302707 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3955 + 2 -0.0800 + 3 0.2892 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.955187D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613369 2 H s 3 0.613369 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.004806D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.891938D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.863226 2 H s 3 -0.863225 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.323408085678 0.000000000000 0.000000000000 + 0.000000000000 62.323408085678 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.256588 -0.000000 + + 2 2 0 0 -2.061259 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061259 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.438373 -39.794555 61.839514 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.256600 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.878912 0.000000 0.000000 0.168477 + 3 H 0.000000 0.000000 -4.377688 0.000000 0.000000 -0.168477 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4325819087444041 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4855458015 7.24D-05 6.37D-05 5.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.485545801471 + One-electron energy = -2.969465048114 + Two-electron energy = 0.812791423840 + Nuclear repulsion energy = 0.671127822804 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4383 + 2 -0.0799 + 3 0.3662 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.383191D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.595614 2 H s 3 0.595614 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994134D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.661555D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.920122 2 H s 3 -0.920121 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.960299249557 0.000000000000 0.000000000000 + 0.000000000000 62.960299249557 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.328974 0.000000 + + 2 2 0 0 -2.057766 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057766 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.499579 -40.705488 62.471460 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.328979 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.071901 0.000000 0.000000 0.166976 + 3 H 0.000000 0.000000 -4.257078 0.000000 0.000000 -0.166976 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4855458014712410 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5343193890 5.43D-05 4.96D-05 5.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.534319388966 + One-electron energy = -3.112969010648 + Two-electron energy = 0.836636670632 + Nuclear repulsion energy = 0.742012951050 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4863 + 2 -0.0798 + 3 0.4613 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.862890D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577365 2 H s 3 0.577365 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.981491D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.613339D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.999923 2 H s 3 -0.999923 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.054191636777 0.000000000000 0.000000000000 + 0.000000000000 64.054191636777 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.418308 -0.000000 + + 2 2 0 0 -2.048382 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048382 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.575266 -41.844229 63.556859 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.418311 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.269795 0.000000 0.000000 0.147419 + 3 H 0.000000 0.000000 -4.148515 0.000000 0.000000 -0.147419 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5343193889660280 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5704642474 1.32D-04 1.24D-04 5.3 + 2 -1.5704642522 1.03D-06 9.69D-07 5.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570464252174 + One-electron energy = -3.263751941226 + Two-electron energy = 0.860096014210 + Nuclear repulsion energy = 0.833191674841 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5383 + 2 -0.0797 + 3 0.5748 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.382864D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.560183 2 H s 3 0.560183 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.968419D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.748227D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.108852 2 H s 3 -1.108852 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.923928685657 0.000000000000 0.000000000000 + 0.000000000000 65.923928685657 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.539319 0.000000 + + 2 2 0 0 -2.034650 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034650 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.655018 -43.412225 65.412079 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.539320 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.473411 0.000000 0.000000 0.097851 + 3 H 0.000000 0.000000 -4.065909 0.000000 0.000000 -0.097851 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5704642521738954 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840189103 3.26D-05 3.15D-05 5.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584018910332 + One-electron energy = -3.395067549684 + Two-electron energy = 0.877387596784 + Nuclear repulsion energy = 0.933661042568 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5867 + 2 -0.0796 + 3 0.6917 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.867085D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546743 2 H s 3 0.546743 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957236D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.916885D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.235877 2 H s 3 -1.235877 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.282267115258 0.000000000000 0.000000000000 + 0.000000000000 69.282267115258 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.723959 0.000000 + + 2 2 0 0 -2.020766 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020766 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721221 -45.861147 68.744343 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.723959 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681205 0.000000 0.000000 0.008735 + 3 H 0.000000 0.000000 -4.042754 0.000000 0.000000 -0.008735 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840189103321018 + neb: sum0a,sum0b,sum0,sum0_old= 0.10938644969139166 8.3537027938493463E-002 8.3537027938493463E-002 0.10938644969139166 1 T 0.10000000000000002 + neb: imax,Gmax= 36 6.8188648002358590E-002 + + neb: Path Energy # 3 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840189105508373 + neb: 3 -1.5704642527248578 + neb: 4 -1.5343193901130707 + neb: 5 -1.4855458041986020 + neb: 6 -1.4325819141290017 + neb: 7 -1.3806240559016394 + neb: 8 -1.3325660685689442 + neb: 9 -1.2897678727780577 + neb: 10 -1.2526376017847842 + neb: 11 -1.2210099279302455 + neb: 12 -1.1943976298761361 + neb: 13 -1.1721761762617402 + neb: 14 -1.1537093931228126 + neb: 15 -1.1384138028299360 + neb: 16 -1.1257730361648133 + neb: 17 -1.1153678960978533 + neb: 18 -1.1068197654310012 + neb: 19 -1.0998227277071886 + neb: 20 -1.0941501732014380 + neb: 21 -1.0897106525427671 + neb: 22 -1.0866661552313626 + neb: 23 -1.0864115652220885 + neb: 24 -1.3081233184717462 + neb: 25 -1.3777577316774994 + neb: 26 -1.4325819087444041 + neb: 27 -1.4855458014712410 + neb: 28 -1.5343193889660280 + neb: 29 -1.5704642521738954 + neb: 30 -1.5840189103321018 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : * * + neb: -0.158E+01 * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584019 +H 0.000000 0.000000 2.139332 +H 0.000000 0.000000 1.418832 +H 0.000000 0.000000 -3.558164 + 3 +energy= -1.570464 +H 0.000000 0.000000 2.151585 +H 0.000000 0.000000 1.308872 +H 0.000000 0.000000 -3.460458 + 3 +energy= -1.534319 +H 0.000000 0.000000 2.195299 +H 0.000000 0.000000 1.201123 +H 0.000000 0.000000 -3.396422 + 3 +energy= -1.485546 +H 0.000000 0.000000 2.252748 +H 0.000000 0.000000 1.096402 +H 0.000000 0.000000 -3.349150 + 3 +energy= -1.432582 +H 0.000000 0.000000 2.316572 +H 0.000000 0.000000 0.994277 +H 0.000000 0.000000 -3.310849 + 3 +energy= -1.380624 +H 0.000000 0.000000 2.383268 +H 0.000000 0.000000 0.893826 +H 0.000000 0.000000 -3.277094 + 3 +energy= -1.332566 +H 0.000000 0.000000 2.450951 +H 0.000000 0.000000 0.794293 +H 0.000000 0.000000 -3.245244 + 3 +energy= -1.289768 +H 0.000000 0.000000 2.518510 +H 0.000000 0.000000 0.695183 +H 0.000000 0.000000 -3.213693 + 3 +energy= -1.252638 +H 0.000000 0.000000 2.585242 +H 0.000000 0.000000 0.596181 +H 0.000000 0.000000 -3.181423 + 3 +energy= -1.221010 +H 0.000000 0.000000 2.650715 +H 0.000000 0.000000 0.497099 +H 0.000000 0.000000 -3.147814 + 3 +energy= -1.194398 +H 0.000000 0.000000 2.714705 +H 0.000000 0.000000 0.397846 +H 0.000000 0.000000 -3.112552 + 3 +energy= -1.172176 +H 0.000000 0.000000 2.777150 +H 0.000000 0.000000 0.298406 +H 0.000000 0.000000 -3.075556 + 3 +energy= -1.153709 +H 0.000000 0.000000 2.838092 +H 0.000000 0.000000 0.198797 +H 0.000000 0.000000 -3.036889 + 3 +energy= -1.138414 +H 0.000000 0.000000 2.897624 +H 0.000000 0.000000 0.099048 +H 0.000000 0.000000 -2.996671 + 3 +energy= -1.125773 +H 0.000000 0.000000 2.955914 +H 0.000000 0.000000 -0.000847 +H 0.000000 0.000000 -2.955067 + 3 +energy= -1.115368 +H 0.000000 0.000000 3.012889 +H 0.000000 0.000000 -0.100787 +H 0.000000 0.000000 -2.912102 + 3 +energy= -1.106820 +H 0.000000 0.000000 3.068656 +H 0.000000 0.000000 -0.200774 +H 0.000000 0.000000 -2.867882 + 3 +energy= -1.099823 +H 0.000000 0.000000 3.123253 +H 0.000000 0.000000 -0.300810 +H 0.000000 0.000000 -2.822443 + 3 +energy= -1.094150 +H 0.000000 0.000000 3.176744 +H 0.000000 0.000000 -0.400877 +H 0.000000 0.000000 -2.775866 + 3 +energy= -1.089711 +H 0.000000 0.000000 3.228698 +H 0.000000 0.000000 -0.500942 +H 0.000000 0.000000 -2.727756 + 3 +energy= -1.086666 +H 0.000000 0.000000 3.278122 +H 0.000000 0.000000 -0.600947 +H 0.000000 0.000000 -2.677174 + 3 +energy= -1.086412 +H 0.000000 0.000000 3.318775 +H 0.000000 0.000000 -0.700538 +H 0.000000 0.000000 -2.618237 + 3 +energy= -1.308123 +H 0.000000 0.000000 3.293561 +H 0.000000 0.000000 -0.772158 +H 0.000000 0.000000 -2.521403 + 3 +energy= -1.377758 +H 0.000000 0.000000 3.286093 +H 0.000000 0.000000 -0.893551 +H 0.000000 0.000000 -2.392542 + 3 +energy= -1.432582 +H 0.000000 0.000000 3.310849 +H 0.000000 0.000000 -0.994277 +H 0.000000 0.000000 -2.316572 + 3 +energy= -1.485546 +H 0.000000 0.000000 3.349150 +H 0.000000 0.000000 -1.096402 +H 0.000000 0.000000 -2.252748 + 3 +energy= -1.534319 +H 0.000000 0.000000 3.396422 +H 0.000000 0.000000 -1.201123 +H 0.000000 0.000000 -2.195299 + 3 +energy= -1.570464 +H 0.000000 0.000000 3.460458 +H 0.000000 0.000000 -1.308872 +H 0.000000 0.000000 -2.151585 + 3 +energy= -1.584019 +H 0.000000 0.000000 3.558164 +H 0.000000 0.000000 -1.418832 +H 0.000000 0.000000 -2.139332 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -1.334999 -1.138414 -1.584019 -1.086412 0.06819 0.01730 0.02571 0.09009 5.4 + + + it,converged= 3 F + neb: iteration # 4 + neb: using fixed point + neb: ||,= 7.2830722177739685E-002 0.61800258995810842 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840610188 1.86D-05 1.83D-05 5.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584061018777 + One-electron energy = -3.412431174146 + Two-electron energy = 0.880390458172 + Nuclear repulsion energy = 0.947979697196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5924 + 2 -0.0796 + 3 0.7062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.923908D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545317 1 H s 2 0.545317 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956576D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.062265D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.252748 1 H s 2 -1.252748 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.921911451374 0.000000000000 0.000000000000 + 0.000000000000 68.921911451374 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.707902 -0.000000 + + 2 2 0 0 -2.019132 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019132 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728368 -45.645471 68.386785 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.022106 0.000000 0.000000 -0.005590 + 2 H 0.000000 0.000000 2.685795 0.000000 0.000000 0.005590 + 3 H 0.000000 0.000000 -6.707902 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840610187767963 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5751301456 1.96D-05 1.86D-05 5.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575130145624 + One-electron energy = -3.297107176754 + Two-electron energy = 0.866538770325 + Nuclear repulsion energy = 0.855438260805 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5485 + 2 -0.0797 + 3 0.5986 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.485269D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.557140 1 H s 2 0.557140 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967294D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.985543D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.133440 1 H s 2 -1.133440 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.991992289059 0.000000000000 0.000000000000 + 0.000000000000 64.991992289059 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.496148 -0.000000 + + 2 2 0 0 -2.031746 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031746 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.669777 -42.849468 64.487379 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.018613 0.000000 0.000000 0.083234 + 2 H 0.000000 0.000000 2.477536 0.000000 0.000000 -0.083234 + 3 H 0.000000 0.000000 -6.496149 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5751301456237421 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5413193615 8.87D-05 8.14D-05 5.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.541319361533 + One-electron energy = -3.141837579074 + Two-electron energy = 0.842830560291 + Nuclear repulsion energy = 0.757687657250 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4945 + 2 -0.0798 + 3 0.4786 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.945317D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.574450 1 H s 2 0.574450 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981022D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.785928D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.015539 1 H s 2 -1.015539 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.978553557222 0.000000000000 0.000000000000 + 0.000000000000 62.978553557222 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.367336 0.000000 + + 2 2 0 0 -2.046377 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046377 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.588299 -41.192514 62.489573 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.098841 0.000000 0.000000 0.141837 + 2 H 0.000000 0.000000 2.268497 0.000000 0.000000 -0.141836 + 3 H 0.000000 0.000000 -6.367338 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5413193615331471 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4925513324 1.19D-04 1.05D-04 5.7 + 2 -1.4925512826 8.28D-07 7.22D-07 5.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.492551282641 + One-electron energy = -2.992334131023 + Two-electron energy = 0.818024614343 + Nuclear repulsion energy = 0.681758234039 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4445 + 2 -0.0799 + 3 0.3779 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.445190D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.593144 1 H s 2 0.593144 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994428D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.779436D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.929425 1 H s 2 -0.929426 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.914935158514 0.000000000000 0.000000000000 + 0.000000000000 61.914935158514 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.278946 0.000000 + + 2 2 0 0 -2.056827 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056827 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.509155 -40.074761 61.434212 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.211003 0.000000 0.000000 0.165579 + 2 H 0.000000 0.000000 2.067950 0.000000 0.000000 -0.165579 + 3 H 0.000000 0.000000 -6.278953 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4925512826409650 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4388114786 1.48D-04 1.26D-04 5.8 + 2 -1.4388114872 7.79D-07 6.61D-07 5.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.438811487230 + One-electron energy = -2.859156174529 + Two-electron energy = 0.795628455326 + Nuclear repulsion energy = 0.624716231973 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4003 + 2 -0.0801 + 3 0.2973 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.002699D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.611347 1 H s 2 0.611347 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005734D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.973461D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.868946 1 H s 2 -0.868947 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.355193791999 0.000000000000 0.000000000000 + 0.000000000000 61.355193791999 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.210108 -0.000000 + + 2 2 0 0 -2.061160 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061160 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.444583 -39.215130 60.878817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.335990 0.000000 0.000000 0.168977 + 2 H 0.000000 0.000000 1.874133 0.000000 0.000000 -0.168977 + 3 H 0.000000 0.000000 -6.210123 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4388114872296405 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3858625673 6.86D-05 5.60D-05 5.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.385862567311 + One-electron energy = -2.744072381943 + Two-electron energy = 0.776914418989 + Nuclear repulsion energy = 0.581295395644 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3614 + 2 -0.0801 + 3 0.2336 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.614008D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.628146 1 H s 2 0.628146 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014087D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.336152D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.826026 1 H s 2 -0.826029 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.087575046083 0.000000000000 0.000000000000 + 0.000000000000 61.087575046083 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.150518 -0.000000 + + 2 2 0 0 -2.059495 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059495 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400211 -38.478736 60.613276 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.466209 0.000000 0.000000 0.160506 + 2 H 0.000000 0.000000 1.684339 0.000000 0.000000 -0.160506 + 3 H 0.000000 0.000000 -6.150549 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3858625673109251 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3368184368 8.12D-05 6.40D-05 5.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.336818436792 + One-electron energy = -2.646626237475 + Two-electron energy = 0.762113386496 + Nuclear repulsion energy = 0.547694414187 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3275 + 2 -0.0802 + 3 0.1835 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.274540D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.643101 1 H s 2 0.643101 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019213D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.834633D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.795029 1 H s 2 -0.795034 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.999846232714 0.000000000000 0.000000000000 + 0.000000000000 60.999846232714 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.094584 -0.000000 + + 2 2 0 0 -2.052972 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052972 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377959 -37.794198 60.526228 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.597988 0.000000 0.000000 0.145863 + 2 H 0.000000 0.000000 1.496660 0.000000 0.000000 -0.145862 + 3 H 0.000000 0.000000 -6.094649 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3368184367915972 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2931312348 9.50D-05 7.25D-05 5.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.293131234785 + One-electron energy = -2.565482998267 + Two-electron energy = 0.750960575956 + Nuclear repulsion energy = 0.521391187526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2980 + 2 -0.0802 + 3 0.1440 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.980275D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.656047 1 H s 2 0.656049 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021149D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.439927D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.772295 1 H s 2 -0.772305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.027445966962 0.000000000000 0.000000000000 + 0.000000000000 61.027445966962 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.039062 -0.000000 + + 2 2 0 0 -2.043116 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043116 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377318 -37.121271 60.553614 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.729251 0.000000 0.000000 0.128700 + 2 H 0.000000 0.000000 1.309943 0.000000 0.000000 -0.128699 + 3 H 0.000000 0.000000 -6.039193 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2931312347852080 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2552422283 1.10D-04 8.15D-05 5.9 + 2 -1.2552422348 6.10D-07 6.00D-07 5.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.255242234793 + One-electron energy = -2.498951557535 + Two-electron energy = 0.743012176192 + Nuclear repulsion energy = 0.500697146549 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2727 + 2 -0.0802 + 3 0.1128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.727193D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.666994 1 H s 2 0.666998 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020137D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.128389D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.755431 1 H s 2 -0.755451 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.130499839518 0.000000000000 0.000000000000 + 0.000000000000 61.130499839518 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.981912 -0.000000 + + 2 2 0 0 -2.031429 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031429 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396022 -36.435948 60.655868 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.858710 0.000000 0.000000 0.111226 + 2 H 0.000000 0.000000 1.123481 0.000000 0.000000 -0.111223 + 3 H 0.000000 0.000000 -5.982190 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2552422347934016 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2229912024 1.26D-04 9.08D-05 6.0 + 2 -1.2229912114 4.05D-06 4.04D-06 6.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.222991211367 + One-electron energy = -2.445258101905 + Two-electron energy = 0.737811159197 + Nuclear repulsion energy = 0.484455731342 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2511 + 2 -0.0802 + 3 0.0881 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.510995D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.676052 1 H s 2 0.676062 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016457D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999980 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.813787D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.742834 1 H s 2 -0.742870 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.284439069411 0.000000000000 0.000000000000 + 0.000000000000 61.284439069411 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 5.921870 0.000000 + + 2 2 0 0 -2.019164 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019164 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430563 -35.724313 60.808612 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.985569 0.000000 0.000000 0.094753 + 2 H 0.000000 0.000000 0.936848 0.000000 0.000000 -0.094747 + 3 H 0.000000 0.000000 -5.922417 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2229912113666310 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1958820406 1.41D-04 1.00D-04 6.0 + 2 -1.1958820366 2.01D-06 1.98D-06 6.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.195882036554 + One-electron energy = -2.402691523569 + Two-electron energy = 0.734953166276 + Nuclear repulsion energy = 0.471856320739 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2327 + 2 -0.0801 + 3 0.0684 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.327182D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.683398 1 H s 2 0.683411 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010493D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.843735D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.733391 1 H s 2 -0.733466 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.476281041829 0.000000000000 0.000000000000 + 0.000000000000 61.476281041829 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.858178 -0.000000 + + 2 2 0 0 -2.007249 -0.649502 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.007249 -0.649502 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.476945 -34.979940 60.998964 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.109407 0.000000 0.000000 0.079969 + 2 H 0.000000 0.000000 0.749832 0.000000 0.000000 -0.079957 + 3 H 0.000000 0.000000 -5.859239 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1958820365537148 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1732741465 1.58D-04 1.13D-04 6.0 + 2 -1.1732741424 7.49D-06 7.46D-06 6.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.173274142449 + One-electron energy = -2.369700148997 + Two-electron energy = 0.734105218977 + Nuclear repulsion energy = 0.462320787570 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2171 + 2 -0.0800 + 3 0.0526 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.171381D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689224 1 H s 2 0.689256 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002316D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999929 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.261543D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.726313 1 H s 2 -0.726447 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.701906988564 0.000000000000 0.000000000000 + 0.000000000000 61.701906988564 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000061 5.790441 -0.000000 + + 2 2 0 0 -1.996297 -0.649481 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.996297 -0.649481 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.530219 -34.202095 61.222838 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.230092 0.000000 0.000000 0.067097 + 2 H 0.000000 0.000000 0.562377 0.000000 0.000000 -0.067075 + 3 H 0.000000 0.000000 -5.792469 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1732741424486672 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1545125732 1.74D-04 1.26D-04 6.1 + 2 -1.1545125673 9.89D-08 9.86D-08 6.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.154512567307 + One-electron energy = -2.344955588991 + Two-electron energy = 0.735006780794 + Nuclear repulsion energy = 0.455436240890 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2040 + 2 -0.0799 + 3 0.0398 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.039653D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693752 1 H s 2 0.693804 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992011D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999868 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.981853D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.720998 1 H s 2 -0.721255 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.962866288239 0.000000000000 0.000000000000 + 0.000000000000 61.962866288239 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000106 5.718388 -0.000000 + + 2 2 0 0 -1.986656 -0.649442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.986656 -0.649442 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.586969 -33.393645 61.481771 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.347692 0.000000 0.000000 0.056075 + 2 H 0.000000 0.000000 0.374518 0.000000 0.000000 -0.056036 + 3 H 0.000000 0.000000 -5.722211 0.000000 0.000000 -0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1545125673069587 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1389955112 1.90D-04 1.38D-04 6.1 + 2 -1.1389955044 9.26D-06 9.24D-06 6.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.138995504369 + One-electron energy = -2.327389861789 + Two-electron energy = 0.737479655693 + Nuclear repulsion energy = 0.450914701728 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1929 + 2 -0.0798 + 3 0.0294 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.928654D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697174 1 H s 2 0.697266 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.978956D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999758 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.940903D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716992 1 H s 2 -0.717470 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.263514099072 0.000000000000 0.000000000000 + 0.000000000000 62.263514099072 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000200 5.641597 0.000000 + + 2 2 0 0 -1.978472 -0.649374 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.978472 -0.649374 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.643545 -32.559299 61.780085 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.462382 0.000000 0.000000 0.046722 + 2 H 0.000000 0.000000 0.186313 0.000000 0.000000 -0.046655 + 3 H 0.000000 0.000000 -5.648695 0.000000 0.000000 -0.000068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1389955043691244 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1261915745 2.05D-04 1.50D-04 6.1 + 2 -1.1261915661 2.90D-07 2.10D-07 6.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.126191566110 + One-electron energy = -2.316183183183 + Two-electron energy = 0.741428194502 + Nuclear repulsion energy = 0.448563422571 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1836 + 2 -0.0796 + 3 0.0209 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.835630D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699653 1 H s 2 0.699831 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961755D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999561 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.091948D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713927 1 H s 2 -0.714788 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.610580340906 0.000000000000 0.000000000000 + 0.000000000000 62.610580340906 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000456 5.559234 -0.000000 + + 2 2 0 0 -1.971751 -0.649255 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971751 -0.649255 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.697166 -31.705218 62.124456 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.574465 0.000000 0.000000 0.038838 + 2 H 0.000000 0.000000 -0.002231 0.000000 0.000000 -0.038721 + 3 H 0.000000 0.000000 -5.572234 0.000000 0.000000 -0.000117 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1261915661100079 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1156660856 2.20D-04 1.61D-04 6.2 + 2 -1.1156660747 4.17D-07 3.08D-07 6.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.115666074732 + One-electron energy = -2.310818394815 + Two-electron energy = 0.746853933027 + Nuclear repulsion energy = 0.448298387056 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1759 + 2 -0.0794 + 3 0.0140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.758634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701313 1 H s 2 0.701633 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938406D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999212 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.404167D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711475 1 H s 2 -0.713027 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.004099956717 0.000000000000 0.000000000000 + 0.000000000000 63.004099956717 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000757 5.469421 -0.000000 + + 2 2 0 0 -1.966439 -0.649058 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966439 -0.649058 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.747293 -30.836329 62.514921 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.683859 0.000000 0.000000 0.032254 + 2 H 0.000000 0.000000 -0.190935 0.000000 0.000000 -0.032051 + 3 H 0.000000 0.000000 -5.492924 0.000000 0.000000 -0.000203 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1156660747317333 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1070362803 2.38D-04 1.74D-04 6.2 + 2 -1.1070362667 6.08D-07 4.62D-07 6.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107036266665 + One-electron energy = -2.310990123456 + Two-electron energy = 0.753852436855 + Nuclear repulsion energy = 0.450101419936 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1696 + 2 -0.0791 + 3 0.0086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.696332D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702201 1 H s 2 0.702774 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.905451D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998593 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.589999D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709325 1 H s 2 -0.712091 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.445589299377 0.000000000000 0.000000000000 + 0.000000000000 63.445589299377 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001090 5.368807 -0.000000 + + 2 2 0 0 -1.962445 -0.648737 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962445 -0.648737 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.793749 -29.960070 62.952982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.790615 0.000000 0.000000 0.026811 + 2 H 0.000000 0.000000 -0.379740 0.000000 0.000000 -0.026454 + 3 H 0.000000 0.000000 -5.410874 0.000000 0.000000 -0.000357 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1070362666646010 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0999834869 2.61D-04 1.89D-04 6.2 + 2 -1.0999834717 9.01D-07 6.97D-07 6.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.099983471704 + One-electron energy = -2.316636197190 + Two-electron energy = 0.762628851955 + Nuclear repulsion energy = 0.454023873531 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1648 + 2 -0.0786 + 3 0.0045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648349D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702256 1 H s 2 0.703287 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.858196D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997486 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.526008D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712004 2 H s 1 0.707109 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.938064922775 0.000000000000 0.000000000000 + 0.000000000000 63.938064922775 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001265 5.251307 0.000000 + + 2 2 0 0 -1.959698 -0.648232 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959698 -0.648232 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.837804 -29.088712 63.441634 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.894886 0.000000 0.000000 0.022353 + 2 H 0.000000 0.000000 -0.568671 0.000000 0.000000 -0.021705 + 3 H 0.000000 0.000000 -5.326215 0.000000 0.000000 -0.000648 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0999834717035721 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0942756125 2.94D-04 2.10D-04 6.3 + 2 -1.0942756025 1.35D-06 1.07D-06 6.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094275602469 + One-electron energy = -2.328009246227 + Two-electron energy = 0.773538782949 + Nuclear repulsion energy = 0.460194860809 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1616 + 2 -0.0779 + 3 0.0020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.615959D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701227 1 H s 2 0.703114 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.791145D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995454 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.027502D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712945 2 H s 1 0.704309 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.484159031102 0.000000000000 0.000000000000 + 0.000000000000 64.484159031102 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000797 5.105350 0.000000 + + 2 2 0 0 -1.958217 -0.647467 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958217 -0.647467 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881844 -28.244106 63.983488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.996773 0.000000 0.000000 0.018728 + 2 H 0.000000 0.000000 -0.757678 0.000000 0.000000 -0.017501 + 3 H 0.000000 0.000000 -5.239096 0.000000 0.000000 -0.001227 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0942756024685301 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0898197653 3.53D-04 2.50D-04 6.3 + 2 -1.0898198895 1.32D-06 1.15D-06 6.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089819889524 + One-electron energy = -2.346034007457 + Two-electron energy = 0.787290161559 + Nuclear repulsion energy = 0.468923956374 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1604 + 2 -0.0770 + 3 0.0017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.603810D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.702039 2 H s 1 0.698432 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.699906D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991504 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.682113D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715354 2 H s 1 0.699989 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.063282916027 0.000000000000 0.000000000000 + 0.000000000000 65.063282916027 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001420 4.905203 0.000000 + + 2 2 0 0 -1.958237 -0.646355 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958237 -0.646355 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929030 -27.459632 64.558116 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.095342 0.000000 0.000000 0.015797 + 2 H 0.000000 0.000000 -0.946681 0.000000 0.000000 -0.013320 + 3 H 0.000000 0.000000 -5.148661 0.000000 0.000000 -0.002477 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0898198895236664 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0867853908 4.86D-04 3.44D-04 6.4 + 2 -1.0867856934 3.09D-06 2.95D-06 6.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086785693427 + One-electron energy = -2.373015695206 + Two-electron energy = 0.805457269250 + Nuclear repulsion energy = 0.480772732528 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1625 + 2 -0.0759 + 3 0.0051 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.625447D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699471 2 H s 1 0.691815 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.588239D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.982730 3 H s 1 -0.206925 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.102207D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720227 2 H s 1 0.691795 1 H s + 3 0.180461 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.627319019139 0.000000000000 0.000000000000 + 0.000000000000 65.627319019139 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007684 4.581547 0.000000 + + 2 2 0 0 -1.960636 -0.644834 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960636 -0.644834 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980859 -26.824531 65.117772 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.188438 0.000000 0.000000 0.013407 + 2 H 0.000000 0.000000 -1.135569 0.000000 0.000000 -0.007842 + 3 H 0.000000 0.000000 -5.052869 0.000000 0.000000 -0.005565 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0867856934271307 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0867142183 1.13D-03 8.16D-04 6.4 + 2 -1.2688141152 2.90D-02 2.81D-02 6.4 + 3 -1.2689934505 1.90D-05 1.71D-05 6.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.268993450462 + One-electron energy = -2.502268285950 + Two-electron energy = 0.735537682350 + Nuclear repulsion energy = 0.497737153138 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2819 + 2 -0.0801 + 3 0.1238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.818992D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.663053 2 H s 3 0.663062 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.009654D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.238486D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.761294 2 H s 3 -0.761279 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.860179298130 0.000000000000 0.000000000000 + 0.000000000000 65.860179298130 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000054 -6.261659 -0.000000 + + 2 2 0 0 -2.036007 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036007 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.387150 -39.858925 65.348825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.261747 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.323305 0.000000 0.000000 0.117820 + 3 H 0.000000 0.000000 -4.938442 0.000000 0.000000 -0.117822 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2689934504621747 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3102530695 5.42D-05 4.33D-05 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.310253069537 + One-electron energy = -2.584732252532 + Two-electron energy = 0.749141998125 + Nuclear repulsion energy = 0.525337184870 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3095 + 2 -0.0801 + 3 0.1590 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.095052D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.651014 2 H s 3 0.651014 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013829D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.589587D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.780749 2 H s 3 -0.780744 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.874002016401 0.000000000000 0.000000000000 + 0.000000000000 63.874002016401 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.216396 -0.000000 + + 2 2 0 0 -2.047436 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047436 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375105 -39.293770 63.378069 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.216454 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.463294 0.000000 0.000000 0.135836 + 3 H 0.000000 0.000000 -4.753161 0.000000 0.000000 -0.135837 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3102530695372363 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3813531401 1.13D-04 9.23D-05 6.5 + 2 -1.3813531456 3.69D-07 2.92D-07 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.381353145571 + One-electron energy = -2.731486012746 + Two-electron energy = 0.773811065911 + Nuclear repulsion energy = 0.576321801264 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3582 + 2 -0.0801 + 3 0.2287 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.582174D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.629542 2 H s 3 0.629542 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.012793D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.286952D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.822883 2 H s 3 -0.822880 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.898714867394 0.000000000000 0.000000000000 + 0.000000000000 61.898714867394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.189741 -0.000000 + + 2 2 0 0 -2.059094 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059094 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.397353 -38.962748 61.418118 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.189771 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.689855 0.000000 0.000000 0.159397 + 3 H 0.000000 0.000000 -4.499916 0.000000 0.000000 -0.159398 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3813531455708397 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4370910343 1.40D-04 1.18D-04 6.5 + 2 -1.4370910419 7.28D-07 6.16D-07 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.437091041941 + One-electron energy = -2.854443988679 + Two-electron energy = 0.794590861974 + Nuclear repulsion energy = 0.622762084764 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3990 + 2 -0.0801 + 3 0.2951 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.989519D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.611907 2 H s 3 0.611907 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005644D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.950745D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.867346 2 H s 3 -0.867345 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.541954172269 0.000000000000 0.000000000000 + 0.000000000000 61.541954172269 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.218700 -0.000000 + + 2 2 0 0 -2.061196 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061196 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442841 -39.321920 61.064127 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.218715 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.873336 0.000000 0.000000 0.168854 + 3 H 0.000000 0.000000 -4.345379 0.000000 0.000000 -0.168854 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4370910419405112 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4925513276 1.19D-04 1.05D-04 6.6 + 2 -1.4925512778 8.29D-07 7.22D-07 6.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.492551277775 + One-electron energy = -2.992334115599 + Two-electron energy = 0.818024611037 + Nuclear repulsion energy = 0.681758226787 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4445 + 2 -0.0799 + 3 0.3779 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.445190D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.593144 2 H s 3 0.593144 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994428D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.779436D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.929426 2 H s 3 -0.929425 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.914935724769 0.000000000000 0.000000000000 + 0.000000000000 61.914935724769 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.278946 0.000000 + + 2 2 0 0 -2.056827 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056827 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.509155 -40.074761 61.434213 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.278953 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.067950 0.000000 0.000000 0.165579 + 3 H 0.000000 0.000000 -4.211003 0.000000 0.000000 -0.165579 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4925512777751400 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5413193595 8.87D-05 8.14D-05 6.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.541319359465 + One-electron energy = -3.141837570549 + Two-electron energy = 0.842830558524 + Nuclear repulsion energy = 0.757687652560 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4945 + 2 -0.0798 + 3 0.4786 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.945317D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574450 2 H s 3 0.574450 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.981022D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.785928D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.015539 2 H s 3 -1.015539 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.978553794383 0.000000000000 0.000000000000 + 0.000000000000 62.978553794383 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.367336 -0.000000 + + 2 2 0 0 -2.046377 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046377 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.588299 -41.192514 62.489573 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.367338 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.268497 0.000000 0.000000 0.141837 + 3 H 0.000000 0.000000 -4.098841 0.000000 0.000000 -0.141837 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5413193594645764 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5751301451 1.96D-05 1.86D-05 6.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575130145116 + One-electron energy = -3.297107172966 + Two-electron energy = 0.866538769661 + Nuclear repulsion energy = 0.855438258190 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5485 + 2 -0.0797 + 3 0.5986 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.485269D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.557140 2 H s 3 0.557140 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.967294D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.985543D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.133440 2 H s 3 -1.133440 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.991992333105 0.000000000000 0.000000000000 + 0.000000000000 64.991992333105 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.496148 0.000000 + + 2 2 0 0 -2.031746 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031746 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.669777 -42.849468 64.487379 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.496149 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.477536 0.000000 0.000000 0.083234 + 3 H 0.000000 0.000000 -4.018613 0.000000 0.000000 -0.083234 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5751301451156539 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840610185 3.36D-05 3.11D-05 6.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584061018470 + One-electron energy = -3.412431181188 + Two-electron energy = 0.880390459756 + Nuclear repulsion energy = 0.947979702962 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5924 + 2 -0.0796 + 3 0.7062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.923908D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545317 2 H s 3 0.545317 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956576D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.062265D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.252748 2 H s 3 -1.252748 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.921910786384 0.000000000000 0.000000000000 + 0.000000000000 68.921910786384 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.707901 0.000000 + + 2 2 0 0 -2.019132 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019132 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728368 -45.645470 68.386784 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.707902 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.685795 0.000000 0.000000 -0.005590 + 3 H 0.000000 0.000000 -4.022106 0.000000 0.000000 0.005590 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840610184704869 + neb: sum0a,sum0b,sum0,sum0_old= 8.3537027938493463E-002 7.6075543313233851E-002 7.6075543313233851E-002 8.3537027938493463E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 36 6.4242613383819841E-002 + + neb: Path Energy # 4 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840610187767963 + neb: 3 -1.5751301456237421 + neb: 4 -1.5413193615331471 + neb: 5 -1.4925512826409650 + neb: 6 -1.4388114872296405 + neb: 7 -1.3858625673109251 + neb: 8 -1.3368184367915972 + neb: 9 -1.2931312347852080 + neb: 10 -1.2552422347934016 + neb: 11 -1.2229912113666310 + neb: 12 -1.1958820365537148 + neb: 13 -1.1732741424486672 + neb: 14 -1.1545125673069587 + neb: 15 -1.1389955043691244 + neb: 16 -1.1261915661100079 + neb: 17 -1.1156660747317333 + neb: 18 -1.1070362666646010 + neb: 19 -1.0999834717035721 + neb: 20 -1.0942756024685301 + neb: 21 -1.0898198895236664 + neb: 22 -1.0867856934271307 + neb: 23 -1.2689934504621747 + neb: 24 -1.3102530695372363 + neb: 25 -1.3813531455708397 + neb: 26 -1.4370910419405112 + neb: 27 -1.4925512777751400 + neb: 28 -1.5413193594645764 + neb: 29 -1.5751301451156539 + neb: 30 -1.5840610184704869 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : + neb: : * * + neb: : * * + neb: : + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584061 +H 0.000000 0.000000 2.128406 +H 0.000000 0.000000 1.421261 +H 0.000000 0.000000 -3.549667 + 3 +energy= -1.575130 +H 0.000000 0.000000 2.126557 +H 0.000000 0.000000 1.311055 +H 0.000000 0.000000 -3.437612 + 3 +energy= -1.541319 +H 0.000000 0.000000 2.169013 +H 0.000000 0.000000 1.200436 +H 0.000000 0.000000 -3.369449 + 3 +energy= -1.492551 +H 0.000000 0.000000 2.228366 +H 0.000000 0.000000 1.094312 +H 0.000000 0.000000 -3.322677 + 3 +energy= -1.438811 +H 0.000000 0.000000 2.294506 +H 0.000000 0.000000 0.991748 +H 0.000000 0.000000 -3.286254 + 3 +energy= -1.385863 +H 0.000000 0.000000 2.363415 +H 0.000000 0.000000 0.891314 +H 0.000000 0.000000 -3.254729 + 3 +energy= -1.336818 +H 0.000000 0.000000 2.433150 +H 0.000000 0.000000 0.791998 +H 0.000000 0.000000 -3.225148 + 3 +energy= -1.293131 +H 0.000000 0.000000 2.502611 +H 0.000000 0.000000 0.693191 +H 0.000000 0.000000 -3.195802 + 3 +energy= -1.255242 +H 0.000000 0.000000 2.571117 +H 0.000000 0.000000 0.594520 +H 0.000000 0.000000 -3.165638 + 3 +energy= -1.222991 +H 0.000000 0.000000 2.638249 +H 0.000000 0.000000 0.495758 +H 0.000000 0.000000 -3.134007 + 3 +energy= -1.195882 +H 0.000000 0.000000 2.703781 +H 0.000000 0.000000 0.396794 +H 0.000000 0.000000 -3.100574 + 3 +energy= -1.173274 +H 0.000000 0.000000 2.767645 +H 0.000000 0.000000 0.297597 +H 0.000000 0.000000 -3.065242 + 3 +energy= -1.154513 +H 0.000000 0.000000 2.829876 +H 0.000000 0.000000 0.198187 +H 0.000000 0.000000 -3.028062 + 3 +energy= -1.138996 +H 0.000000 0.000000 2.890567 +H 0.000000 0.000000 0.098593 +H 0.000000 0.000000 -2.989160 + 3 +energy= -1.126192 +H 0.000000 0.000000 2.949879 +H 0.000000 0.000000 -0.001181 +H 0.000000 0.000000 -2.948698 + 3 +energy= -1.115666 +H 0.000000 0.000000 3.007767 +H 0.000000 0.000000 -0.101038 +H 0.000000 0.000000 -2.906729 + 3 +energy= -1.107036 +H 0.000000 0.000000 3.064260 +H 0.000000 0.000000 -0.200950 +H 0.000000 0.000000 -2.863310 + 3 +energy= -1.099983 +H 0.000000 0.000000 3.119438 +H 0.000000 0.000000 -0.300928 +H 0.000000 0.000000 -2.818510 + 3 +energy= -1.094276 +H 0.000000 0.000000 3.173354 +H 0.000000 0.000000 -0.400946 +H 0.000000 0.000000 -2.772409 + 3 +energy= -1.089820 +H 0.000000 0.000000 3.225515 +H 0.000000 0.000000 -0.500962 +H 0.000000 0.000000 -2.724553 + 3 +energy= -1.086786 +H 0.000000 0.000000 3.274779 +H 0.000000 0.000000 -0.600917 +H 0.000000 0.000000 -2.673862 + 3 +energy= -1.268993 +H 0.000000 0.000000 3.313573 +H 0.000000 0.000000 -0.700263 +H 0.000000 0.000000 -2.613310 + 3 +energy= -1.310253 +H 0.000000 0.000000 3.289605 +H 0.000000 0.000000 -0.774341 +H 0.000000 0.000000 -2.515263 + 3 +energy= -1.381353 +H 0.000000 0.000000 3.275484 +H 0.000000 0.000000 -0.894232 +H 0.000000 0.000000 -2.381252 + 3 +energy= -1.437091 +H 0.000000 0.000000 3.290801 +H 0.000000 0.000000 -0.991326 +H 0.000000 0.000000 -2.299475 + 3 +energy= -1.492551 +H 0.000000 0.000000 3.322677 +H 0.000000 0.000000 -1.094312 +H 0.000000 0.000000 -2.228366 + 3 +energy= -1.541319 +H 0.000000 0.000000 3.369449 +H 0.000000 0.000000 -1.200436 +H 0.000000 0.000000 -2.169013 + 3 +energy= -1.575130 +H 0.000000 0.000000 3.437612 +H 0.000000 0.000000 -1.311055 +H 0.000000 0.000000 -2.126557 + 3 +energy= -1.584061 +H 0.000000 0.000000 3.549667 +H 0.000000 0.000000 -1.421261 +H 0.000000 0.000000 -2.128406 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -1.346023 -1.138996 -1.584061 -1.086786 0.06424 0.01651 0.01352 0.04730 6.7 + + + it,converged= 4 F + neb: iteration # 5 + neb: using fixed point + neb: ||,= 0.11770683904745201 0.94585687672725050 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840153980 2.71D-05 2.61D-05 7.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584015397996 + One-electron energy = -3.417666330211 + Two-electron energy = 0.881611292051 + Nuclear repulsion energy = 0.952039640164 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5938 + 2 -0.0796 + 3 0.7098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.937873D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544971 1 H s 2 0.544971 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956624D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.098278D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256966 1 H s 2 -1.256966 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.504414612772 0.000000000000 0.000000000000 + 0.000000000000 68.504414612772 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.687693 -0.000000 + + 2 2 0 0 -2.018731 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018731 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730104 -45.374766 67.972530 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.008928 0.000000 0.000000 -0.009259 + 2 H 0.000000 0.000000 2.678766 0.000000 0.000000 0.009260 + 3 H 0.000000 0.000000 -6.687693 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840153979955622 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5816984217 4.91D-05 4.79D-05 7.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581698421672 + One-electron energy = -3.362333427833 + Two-electron energy = 0.878554345726 + Nuclear repulsion energy = 0.902080660435 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5691 + 2 -0.0796 + 3 0.6479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.691377D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551347 1 H s 2 0.551347 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964648D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.478749D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.186495 1 H s 2 -1.186495 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.531522204927 0.000000000000 0.000000000000 + 0.000000000000 63.531522204927 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.429032 -0.000000 + + 2 2 0 0 -2.025831 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025831 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.698274 -41.981981 63.038248 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.935473 0.000000 0.000000 0.047364 + 2 H 0.000000 0.000000 2.493559 0.000000 0.000000 -0.047364 + 3 H 0.000000 0.000000 -6.429033 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5816984216717538 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5519828088 1.51D-04 1.39D-04 7.0 + 2 -1.5519828155 1.22D-06 1.13D-06 7.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.551982815519 + One-electron energy = -3.189745663111 + Two-electron energy = 0.853038484575 + Nuclear repulsion energy = 0.784724363017 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5083 + 2 -0.0798 + 3 0.5080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.082824D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569745 1 H s 2 0.569745 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.980119D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.079804D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.042926 1 H s 2 -1.042926 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.242892977136 0.000000000000 0.000000000000 + 0.000000000000 61.242892977136 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.283955 0.000000 + + 2 2 0 0 -2.042857 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042857 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609791 -40.137648 60.767388 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.018104 0.000000 0.000000 0.130804 + 2 H 0.000000 0.000000 2.265854 0.000000 0.000000 -0.130804 + 3 H 0.000000 0.000000 -6.283958 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5519828155190052 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5034227327 8.33D-05 7.39D-05 7.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503422732681 + One-electron energy = -3.029336667991 + Two-electron energy = 0.826539970024 + Nuclear repulsion energy = 0.699373965286 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4545 + 2 -0.0799 + 3 0.3973 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.545027D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589230 1 H s 2 0.589230 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994878D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.972516D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.945016 1 H s 2 -0.945017 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.230021159935 0.000000000000 0.000000000000 + 0.000000000000 60.230021159935 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.197075 0.000000 + + 2 2 0 0 -2.055122 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055122 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.524786 -39.053339 59.762381 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.136963 0.000000 0.000000 0.162658 + 2 H 0.000000 0.000000 2.060120 0.000000 0.000000 -0.162658 + 3 H 0.000000 0.000000 -6.197082 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5034227326808023 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4485320100 1.02D-04 8.72D-05 7.1 + 2 -1.4485320141 5.85D-07 4.98D-07 7.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.448532014062 + One-electron energy = -2.888139904949 + Two-electron energy = 0.802574825605 + Nuclear repulsion energy = 0.637033065281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4078 + 2 -0.0801 + 3 0.3105 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.078080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.608162 1 H s 2 0.608162 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007247D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.104840D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.878314 1 H s 2 -0.878315 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.798975411710 0.000000000000 0.000000000000 + 0.000000000000 59.798975411710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.134260 -0.000000 + + 2 2 0 0 -2.060845 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060845 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.454793 -38.278868 59.334682 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.269350 0.000000 0.000000 0.169441 + 2 H 0.000000 0.000000 1.864928 0.000000 0.000000 -0.169441 + 3 H 0.000000 0.000000 -6.134278 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4485320140619460 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3940845478 1.91D-04 1.57D-04 7.1 + 2 -1.3940845634 7.38D-07 5.84D-07 7.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.394084563411 + One-electron energy = -2.767093531546 + Two-electron energy = 0.782568062062 + Nuclear repulsion energy = 0.590440906074 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3672 + 2 -0.0802 + 3 0.2428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.672466D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.625589 1 H s 2 0.625589 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016362D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.427683D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.831940 1 H s 2 -0.831944 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.669990300460 0.000000000000 0.000000000000 + 0.000000000000 59.669990300460 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 6.081500 -0.000000 + + 2 2 0 0 -2.060123 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060123 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405802 -37.634581 59.206698 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.406243 0.000000 0.000000 0.162388 + 2 H 0.000000 0.000000 1.675295 0.000000 0.000000 -0.162388 + 3 H 0.000000 0.000000 -6.081538 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3940845634108239 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3435359883 2.26D-04 1.78D-04 7.2 + 2 -1.3435360120 5.70D-07 3.91D-07 7.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343536012012 + One-electron energy = -2.665047698070 + Two-electron energy = 0.766734045182 + Nuclear repulsion energy = 0.554777640877 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3320 + 2 -0.0802 + 3 0.1899 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.320308D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.641080 1 H s 2 0.641080 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021966D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.899314D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.798893 1 H s 2 -0.798899 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.717368269110 0.000000000000 0.000000000000 + 0.000000000000 59.717368269110 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.032347 -0.000000 + + 2 2 0 0 -2.054148 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054148 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379779 -37.039602 59.253708 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.544032 0.000000 0.000000 0.148181 + 2 H 0.000000 0.000000 1.488393 0.000000 0.000000 -0.148180 + 3 H 0.000000 0.000000 -6.032426 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3435360120117690 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2984819677 2.63D-04 2.01D-04 7.2 + 2 -1.2984820026 7.43D-07 7.40D-07 7.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.298482002603 + One-electron energy = -2.580289083821 + Two-electron energy = 0.754766857512 + Nuclear repulsion energy = 0.527040223706 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3016 + 2 -0.0802 + 3 0.1486 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.016101D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.654479 1 H s 2 0.654480 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024132D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.486082D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.774874 1 H s 2 -0.774886 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.874400820006 0.000000000000 0.000000000000 + 0.000000000000 59.874400820006 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.983361 -0.000000 + + 2 2 0 0 -2.044532 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044532 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376239 -36.451888 59.409521 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.680809 0.000000 0.000000 0.130984 + 2 H 0.000000 0.000000 1.302710 0.000000 0.000000 -0.130982 + 3 H 0.000000 0.000000 -5.983519 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2984820026029542 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2594174018 1.94D-04 1.44D-04 7.2 + 2 -1.2594174220 1.75D-06 1.74D-06 7.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.259417422004 + One-electron energy = -2.510887334829 + Two-electron energy = 0.746175864639 + Nuclear repulsion energy = 0.505294048186 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2755 + 2 -0.0802 + 3 0.1162 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.755095D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665801 1 H s 2 0.665804 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023127D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.161539D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.757172 1 H s 2 -0.757196 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.101129145737 0.000000000000 0.000000000000 + 0.000000000000 60.101129145737 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.932468 0.000000 + + 2 2 0 0 -2.032863 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032863 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392939 -35.847176 59.634489 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.815405 0.000000 0.000000 0.113257 + 2 H 0.000000 0.000000 1.117373 0.000000 0.000000 -0.113253 + 3 H 0.000000 0.000000 -5.932777 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2594174220039189 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2261923290 2.22D-04 1.60D-04 7.3 + 2 -1.2261923569 7.40D-06 7.37D-06 7.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.226192356917 + One-electron energy = -2.454902823288 + Two-electron energy = 0.740463504073 + Nuclear repulsion energy = 0.488246962298 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2533 + 2 -0.0802 + 3 0.0905 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.532568D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.675167 1 H s 2 0.675171 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019329D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.052869D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.744010 1 H s 2 -0.744057 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.372731157780 0.000000000000 0.000000000000 + 0.000000000000 60.372731157780 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000043 5.878340 0.000000 + + 2 2 0 0 -2.020478 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020478 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.426430 -35.211207 59.903982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.947090 0.000000 0.000000 0.096446 + 2 H 0.000000 0.000000 0.931851 0.000000 0.000000 -0.096439 + 3 H 0.000000 0.000000 -5.878940 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2261923569171989 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1982994170 2.49D-04 1.77D-04 7.3 + 2 -1.1982994349 6.51D-07 3.90D-07 7.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.198299434875 + One-electron energy = -2.410506543924 + Two-electron energy = 0.737196168508 + Nuclear repulsion energy = 0.475010940541 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2344 + 2 -0.0801 + 3 0.0702 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.343728D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.682751 1 H s 2 0.682766 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.013011D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999959 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.016639D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.734186 1 H s 2 -0.734266 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.675361988739 0.000000000000 0.000000000000 + 0.000000000000 60.675361988739 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.820164 -0.000000 + + 2 2 0 0 -2.008372 -0.649500 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.008372 -0.649500 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472055 -34.536931 60.204264 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.075459 0.000000 0.000000 0.081317 + 2 H 0.000000 0.000000 0.745854 0.000000 0.000000 -0.081304 + 3 H 0.000000 0.000000 -5.821313 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1982994348753431 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1750758153 2.78D-04 2.00D-04 7.3 + 2 -1.1750758408 4.45D-07 3.26D-07 7.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.175075840762 + One-electron energy = -2.376055453735 + Two-electron energy = 0.736017214729 + Nuclear repulsion energy = 0.464962398244 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2184 + 2 -0.0800 + 3 0.0539 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.183971D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688767 1 H s 2 0.688797 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004483D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999923 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.386922D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.726839 1 H s 2 -0.726988 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.003786979086 0.000000000000 0.000000000000 + 0.000000000000 61.003786979086 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000027 5.757479 -0.000000 + + 2 2 0 0 -1.997206 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.997206 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.525594 -33.822938 60.530139 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.200365 0.000000 0.000000 0.068137 + 2 H 0.000000 0.000000 0.559283 0.000000 0.000000 -0.068115 + 3 H 0.000000 0.000000 -5.759648 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1750758407615041 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1558398047 3.05D-04 2.22D-04 7.4 + 2 -1.1558398361 2.81D-07 2.35D-07 7.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.155839836060 + One-electron energy = -2.350151430623 + Two-electron energy = 0.736651672643 + Nuclear repulsion energy = 0.457659921920 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2049 + 2 -0.0799 + 3 0.0407 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.049167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693432 1 H s 2 0.693487 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.993662D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999860 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.073111D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721342 1 H s 2 -0.721616 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.358678021328 0.000000000000 0.000000000000 + 0.000000000000 61.358678021328 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000099 5.689963 -0.000000 + + 2 2 0 0 -1.987360 -0.649437 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.987360 -0.649437 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.582643 -33.071690 60.882274 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.321848 0.000000 0.000000 0.056862 + 2 H 0.000000 0.000000 0.372158 0.000000 0.000000 -0.056822 + 3 H 0.000000 0.000000 -5.694006 0.000000 0.000000 -0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1558398360601618 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1399630591 3.33D-04 2.43D-04 7.4 + 2 -1.1399630993 9.00D-06 8.97D-06 7.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.139963099338 + One-electron energy = -2.331667387189 + Two-electron energy = 0.738908264707 + Nuclear repulsion energy = 0.452796023144 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1936 + 2 -0.0798 + 3 0.0301 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.935807D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696947 1 H s 2 0.697054 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.979956D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999745 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.007748D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717213 1 H s 2 -0.717707 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.743951990142 0.000000000000 0.000000000000 + 0.000000000000 61.743951990142 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000271 5.617168 0.000000 + + 2 2 0 0 -1.978998 -0.649366 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.978998 -0.649366 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.639468 -32.287839 61.264557 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.440066 0.000000 0.000000 0.047309 + 2 H 0.000000 0.000000 0.184540 0.000000 0.000000 -0.047239 + 3 H 0.000000 0.000000 -5.624606 0.000000 0.000000 -0.000070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1399630993375443 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1268915014 3.58D-04 2.63D-04 7.5 + 2 -1.1268915503 5.94D-07 4.43D-07 7.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.126891550328 + One-electron energy = -2.319735461545 + Two-electron energy = 0.742678836958 + Nuclear repulsion energy = 0.450165074258 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1841 + 2 -0.0796 + 3 0.0214 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.841011D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699498 1 H s 2 0.699682 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962302D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999542 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.141544D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714054 1 H s 2 -0.714955 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.165912726123 0.000000000000 0.000000000000 + 0.000000000000 62.165912726123 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000447 5.538238 -0.000000 + + 2 2 0 0 -1.972135 -0.649244 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972135 -0.649244 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.694293 -31.477606 61.683241 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.555294 0.000000 0.000000 0.039268 + 2 H 0.000000 0.000000 -0.003544 0.000000 0.000000 -0.039148 + 3 H 0.000000 0.000000 -5.551751 0.000000 0.000000 -0.000120 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1268915503284485 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1161666438 3.84D-04 2.82D-04 7.5 + 2 -1.1161667022 8.07D-07 6.27D-07 7.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116166702175 + One-electron energy = -2.313790989621 + Two-electron energy = 0.747957559094 + Nuclear repulsion energy = 0.449666728352 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1763 + 2 -0.0794 + 3 0.0144 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.762695D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701200 1 H s 2 0.701530 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938336D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999184 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.441582D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711538 1 H s 2 -0.713149 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.626490529106 0.000000000000 0.000000000000 + 0.000000000000 62.626490529106 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000744 5.451351 -0.000000 + + 2 2 0 0 -1.966714 -0.649042 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966714 -0.649042 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.745187 -30.646996 62.140243 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.667540 0.000000 0.000000 0.032563 + 2 H 0.000000 0.000000 -0.191922 0.000000 0.000000 -0.032354 + 3 H 0.000000 0.000000 -5.475618 0.000000 0.000000 -0.000209 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1161667021753918 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1074021024 4.15D-04 3.03D-04 7.5 + 2 -1.1074021739 1.15D-06 9.15D-07 7.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107402173947 + One-electron energy = -2.313548902018 + Two-electron energy = 0.754849490532 + Nuclear repulsion energy = 0.451297237539 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1700 + 2 -0.0790 + 3 0.0089 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.699538D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702106 1 H s 2 0.702695 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.904736D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998552 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.889778D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709339 1 H s 2 -0.712192 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.121092060126 0.000000000000 0.000000000000 + 0.000000000000 63.121092060126 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001066 5.352890 -0.000000 + + 2 2 0 0 -1.962648 -0.648716 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962648 -0.648716 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.792305 -29.801304 62.631004 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.776536 0.000000 0.000000 0.027033 + 2 H 0.000000 0.000000 -0.380435 0.000000 0.000000 -0.026667 + 3 H 0.000000 0.000000 -5.396101 0.000000 0.000000 -0.000366 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1074021739467170 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1002569165 4.54D-04 3.29D-04 7.6 + 2 -1.1002570101 1.70D-06 1.38D-06 7.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100257010088 + One-electron energy = -2.318900341930 + Two-electron energy = 0.763551877037 + Nuclear repulsion energy = 0.455091454805 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1651 + 2 -0.0786 + 3 0.0048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.651037D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702163 1 H s 2 0.703219 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.856796D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997422 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.785425D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712102 2 H s 1 0.707078 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.656250887984 0.000000000000 0.000000000000 + 0.000000000000 63.656250887984 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001218 5.236829 0.000000 + + 2 2 0 0 -1.959856 -0.648204 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959856 -0.648204 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.836942 -28.954722 63.162008 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.882610 0.000000 0.000000 0.022512 + 2 H 0.000000 0.000000 -0.569139 0.000000 0.000000 -0.021848 + 3 H 0.000000 0.000000 -5.313472 0.000000 0.000000 -0.000664 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1002570100880971 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0944908612 5.11D-04 3.67D-04 7.6 + 2 -1.0944910016 2.52D-06 2.10D-06 7.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094491001562 + One-electron energy = -2.330099500372 + Two-electron energy = 0.774427498623 + Nuclear repulsion energy = 0.461181000187 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1618 + 2 -0.0779 + 3 0.0023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.618464D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701113 1 H s 2 0.703043 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.789038D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995349 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.280599D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713060 2 H s 1 0.704227 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.233424843832 0.000000000000 0.000000000000 + 0.000000000000 64.233424843832 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000704 5.091361 0.000000 + + 2 2 0 0 -1.958355 -0.647431 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958355 -0.647431 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881488 -28.129283 63.734701 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.985799 0.000000 0.000000 0.018844 + 2 H 0.000000 0.000000 -0.757947 0.000000 0.000000 -0.017588 + 3 H 0.000000 0.000000 -5.227852 0.000000 0.000000 -0.001257 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0944910015616152 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.6s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0900091375 6.13D-04 4.35D-04 7.6 + 2 -1.0900095148 3.43D-06 3.08D-06 7.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090009514762 + One-electron energy = -2.348119464057 + Two-electron energy = 0.788214529339 + Nuclear repulsion energy = 0.469895419956 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1607 + 2 -0.0770 + 3 0.0020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.606588D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701948 2 H s 1 0.698257 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.697102D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991311 3 H s 1 -0.150667 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.978104D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715513 2 H s 1 0.699821 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.827569772466 0.000000000000 0.000000000000 + 0.000000000000 64.827569772466 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001605 4.889921 0.000000 + + 2 2 0 0 -1.958387 -0.646308 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958387 -0.646308 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929108 -27.357630 64.324233 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.084961 0.000000 0.000000 0.015884 + 2 H 0.000000 0.000000 -0.946759 0.000000 0.000000 -0.013346 + 3 H 0.000000 0.000000 -5.138203 0.000000 0.000000 -0.002539 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0900095147617186 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0869930683 8.49D-04 6.07D-04 7.7 + 2 -1.0869940014 4.47D-06 3.45D-06 7.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086994001379 + One-electron energy = -2.375446477990 + Two-electron energy = 0.806596664839 + Nuclear repulsion energy = 0.481855811772 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1630 + 2 -0.0759 + 3 0.0056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.629622D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699313 2 H s 1 0.691430 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.585233D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.982246 3 H s 1 -0.209557 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.568575D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720501 2 H s 1 0.691388 1 H s + 3 0.182748 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.380890295943 0.000000000000 0.000000000000 + 0.000000000000 65.380890295943 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008113 4.559480 0.000000 + + 2 2 0 0 -1.960878 -0.644773 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960878 -0.644773 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981179 -26.729058 64.873257 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.177535 0.000000 0.000000 0.013477 + 2 H 0.000000 0.000000 -1.135520 0.000000 0.000000 -0.007737 + 3 H 0.000000 0.000000 -5.042015 0.000000 0.000000 -0.005740 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0869940013787862 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2737151966 1.14D-04 8.14D-05 7.7 + 2 -1.2737152033 2.46D-08 1.80D-08 7.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.273715203252 + One-electron energy = -2.515057732134 + Two-electron energy = 0.738767522713 + Nuclear repulsion energy = 0.502575006168 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2851 + 2 -0.0801 + 3 0.1277 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.850520D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.661696 2 H s 3 0.661695 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.012119D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.277063D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.763367 2 H s 3 -0.763360 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.755021245296 0.000000000000 0.000000000000 + 0.000000000000 64.755021245296 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.210665 0.000000 + + 2 2 0 0 -2.037492 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037492 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.384344 -39.223031 64.252247 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.210764 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317666 0.000000 0.000000 0.120020 + 3 H 0.000000 0.000000 -4.893098 0.000000 0.000000 -0.120021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2737152032523122 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3135273534 5.61D-05 4.71D-05 7.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.313527353384 + One-electron energy = -2.591949415317 + Two-electron energy = 0.750546293472 + Nuclear repulsion energy = 0.527875768461 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3117 + 2 -0.0801 + 3 0.1619 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.117068D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.650046 2 H s 3 0.650045 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014348D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.618917D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.782429 2 H s 3 -0.782424 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.592134301443 0.000000000000 0.000000000000 + 0.000000000000 63.592134301443 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.205607 -0.000000 + + 2 2 0 0 -2.048195 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048195 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375060 -39.159739 63.098389 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.205665 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.469893 0.000000 0.000000 0.137142 + 3 H 0.000000 0.000000 -4.735771 0.000000 0.000000 -0.137143 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3135273533835599 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3870953548 2.06D-05 1.89D-05 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.387095354769 + One-electron energy = -2.745565317201 + Two-electron energy = 0.776791717047 + Nuclear repulsion energy = 0.581678245385 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3623 + 2 -0.0801 + 3 0.2350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.622737D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.627764 2 H s 3 0.627764 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013326D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.349721D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.826900 2 H s 3 -0.826898 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.354602531355 0.000000000000 0.000000000000 + 0.000000000000 61.354602531355 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.166014 -0.000000 + + 2 2 0 0 -2.059598 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059598 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401016 -38.669583 60.878230 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.166044 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.695924 0.000000 0.000000 0.160800 + 3 H 0.000000 0.000000 -4.470120 0.000000 0.000000 -0.160800 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3870953547687017 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4430112851 6.56D-05 5.53D-05 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.443011285146 + One-electron energy = -2.872132507216 + Two-electron energy = 0.798874575037 + Nuclear repulsion energy = 0.630246647032 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4035 + 2 -0.0801 + 3 0.3030 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.035073D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609976 2 H s 3 0.609976 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006675D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.029578D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.872926 2 H s 3 -0.872925 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.543748943546 0.000000000000 0.000000000000 + 0.000000000000 60.543748943546 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.170027 -0.000000 + + 2 2 0 0 -2.061049 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061049 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.448918 -38.718922 60.073672 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.170042 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.866510 0.000000 0.000000 0.169226 + 3 H 0.000000 0.000000 -4.303532 0.000000 0.000000 -0.169226 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4430112851460442 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5015778149 7.77D-05 6.84D-05 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.501577814934 + One-electron energy = -3.023373158216 + Two-electron energy = 0.825286075952 + Nuclear repulsion energy = 0.696509267329 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4528 + 2 -0.0800 + 3 0.3939 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.527742D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589902 2 H s 3 0.589902 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995012D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.938801D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.942263 2 H s 3 -0.942262 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.401644573898 0.000000000000 0.000000000000 + 0.000000000000 60.401644573898 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.204961 -0.000000 + + 2 2 0 0 -2.055433 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055433 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.522065 -39.151147 59.932671 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.204969 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.058402 0.000000 0.000000 0.163224 + 3 H 0.000000 0.000000 -4.146567 0.000000 0.000000 -0.163224 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5015778149343957 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5519828038 1.51D-04 1.39D-04 7.9 + 2 -1.5519828105 1.22D-06 1.13D-06 7.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.551982810516 + One-electron energy = -3.189745640254 + Two-electron energy = 0.853038480018 + Nuclear repulsion energy = 0.784724349720 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5083 + 2 -0.0798 + 3 0.5080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.082824D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569745 2 H s 3 0.569745 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.980119D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.079804D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042926 2 H s 3 -1.042926 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.242893549520 0.000000000000 0.000000000000 + 0.000000000000 61.242893549520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.283955 -0.000000 + + 2 2 0 0 -2.042857 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042857 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609791 -40.137649 60.767389 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.283958 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.265854 0.000000 0.000000 0.130804 + 3 H 0.000000 0.000000 -4.018104 0.000000 0.000000 -0.130804 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5519828105158280 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5816984209 4.91D-05 4.80D-05 7.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581698420898 + One-electron energy = -3.362333417627 + Two-electron energy = 0.878554344108 + Nuclear repulsion energy = 0.902080652621 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5691 + 2 -0.0796 + 3 0.6479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.691377D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551347 2 H s 3 0.551347 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.964648D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.478749D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.186495 2 H s 3 -1.186495 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.531522219635 0.000000000000 0.000000000000 + 0.000000000000 63.531522219635 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.429032 0.000000 + + 2 2 0 0 -2.025831 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025831 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.698274 -41.981981 63.038248 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.429033 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.493559 0.000000 0.000000 0.047364 + 3 H 0.000000 0.000000 -3.935473 0.000000 0.000000 -0.047364 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5816984208979874 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838272270 3.51D-05 2.97D-05 7.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583827226980 + One-electron energy = -3.426697429906 + Two-electron energy = 0.882950353683 + Nuclear repulsion energy = 0.959919849243 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5970 + 2 -0.0796 + 3 0.7181 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.969663D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544191 2 H s 3 0.544191 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956117D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.180682D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.266674 2 H s 3 -1.266674 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.521184649506 0.000000000000 0.000000000000 + 0.000000000000 68.521184649506 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.689440 0.000000 + + 2 2 0 0 -2.017818 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017818 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.734026 -45.398140 67.989169 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.689441 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.686600 0.000000 0.000000 -0.017838 + 3 H 0.000000 0.000000 -4.002841 0.000000 0.000000 0.017838 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5838272269795033 + neb: sum0a,sum0b,sum0,sum0_old= 7.6075543313233851E-002 4.7784796220839316E-002 4.7784796220839316E-002 7.6075543313233851E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 36 5.6624603208954377E-002 + + neb: Path Energy # 5 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840153979955622 + neb: 3 -1.5816984216717538 + neb: 4 -1.5519828155190052 + neb: 5 -1.5034227326808023 + neb: 6 -1.4485320140619460 + neb: 7 -1.3940845634108239 + neb: 8 -1.3435360120117690 + neb: 9 -1.2984820026029542 + neb: 10 -1.2594174220039189 + neb: 11 -1.2261923569171989 + neb: 12 -1.1982994348753431 + neb: 13 -1.1750758407615041 + neb: 14 -1.1558398360601618 + neb: 15 -1.1399630993375443 + neb: 16 -1.1268915503284485 + neb: 17 -1.1161667021753918 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0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584015 +H 0.000000 0.000000 2.121432 +H 0.000000 0.000000 1.417541 +H 0.000000 0.000000 -3.538974 + 3 +energy= -1.581698 +H 0.000000 0.000000 2.082562 +H 0.000000 0.000000 1.319534 +H 0.000000 0.000000 -3.402096 + 3 +energy= -1.551983 +H 0.000000 0.000000 2.126288 +H 0.000000 0.000000 1.199038 +H 0.000000 0.000000 -3.325326 + 3 +energy= -1.503423 +H 0.000000 0.000000 2.189185 +H 0.000000 0.000000 1.090168 +H 0.000000 0.000000 -3.279353 + 3 +energy= -1.448532 +H 0.000000 0.000000 2.259242 +H 0.000000 0.000000 0.986877 +H 0.000000 0.000000 -3.246119 + 3 +energy= -1.394085 +H 0.000000 0.000000 2.331682 +H 0.000000 0.000000 0.886528 +H 0.000000 0.000000 -3.218210 + 3 +energy= -1.343536 +H 0.000000 0.000000 2.404597 +H 0.000000 0.000000 0.787624 +H 0.000000 0.000000 -3.192221 + 3 +energy= -1.298482 +H 0.000000 0.000000 2.476976 +H 0.000000 0.000000 0.689364 +H 0.000000 0.000000 -3.166340 + 3 +energy= -1.259417 +H 0.000000 0.000000 2.548201 +H 0.000000 0.000000 0.591288 +H 0.000000 0.000000 -3.139489 + 3 +energy= -1.226192 +H 0.000000 0.000000 2.617886 +H 0.000000 0.000000 0.493114 +H 0.000000 0.000000 -3.111000 + 3 +energy= -1.198299 +H 0.000000 0.000000 2.685816 +H 0.000000 0.000000 0.394689 +H 0.000000 0.000000 -3.080505 + 3 +energy= -1.175076 +H 0.000000 0.000000 2.751913 +H 0.000000 0.000000 0.295960 +H 0.000000 0.000000 -3.047873 + 3 +energy= -1.155840 +H 0.000000 0.000000 2.816200 +H 0.000000 0.000000 0.196937 +H 0.000000 0.000000 -3.013137 + 3 +energy= -1.139963 +H 0.000000 0.000000 2.878758 +H 0.000000 0.000000 0.097654 +H 0.000000 0.000000 -2.976412 + 3 +energy= -1.126892 +H 0.000000 0.000000 2.939734 +H 0.000000 0.000000 -0.001875 +H 0.000000 0.000000 -2.937859 + 3 +energy= -1.116167 +H 0.000000 0.000000 2.999132 +H 0.000000 0.000000 -0.101561 +H 0.000000 0.000000 -2.897571 + 3 +energy= -1.107402 +H 0.000000 0.000000 3.056810 +H 0.000000 0.000000 -0.201318 +H 0.000000 0.000000 -2.855492 + 3 +energy= -1.100257 +H 0.000000 0.000000 3.112942 +H 0.000000 0.000000 -0.301175 +H 0.000000 0.000000 -2.811767 + 3 +energy= -1.094491 +H 0.000000 0.000000 3.167547 +H 0.000000 0.000000 -0.401088 +H 0.000000 0.000000 -2.766459 + 3 +energy= -1.090010 +H 0.000000 0.000000 3.220022 +H 0.000000 0.000000 -0.501003 +H 0.000000 0.000000 -2.719019 + 3 +energy= -1.086994 +H 0.000000 0.000000 3.269009 +H 0.000000 0.000000 -0.600891 +H 0.000000 0.000000 -2.668118 + 3 +energy= -1.273715 +H 0.000000 0.000000 3.286594 +H 0.000000 0.000000 -0.697278 +H 0.000000 0.000000 -2.589315 + 3 +energy= -1.313527 +H 0.000000 0.000000 3.283895 +H 0.000000 0.000000 -0.777834 +H 0.000000 0.000000 -2.506061 + 3 +energy= -1.387095 +H 0.000000 0.000000 3.262929 +H 0.000000 0.000000 -0.897444 +H 0.000000 0.000000 -2.365485 + 3 +energy= -1.443011 +H 0.000000 0.000000 3.265044 +H 0.000000 0.000000 -0.987714 +H 0.000000 0.000000 -2.277330 + 3 +energy= -1.501578 +H 0.000000 0.000000 3.283527 +H 0.000000 0.000000 -1.089259 +H 0.000000 0.000000 -2.194268 + 3 +energy= -1.551983 +H 0.000000 0.000000 3.325326 +H 0.000000 0.000000 -1.199038 +H 0.000000 0.000000 -2.126288 + 3 +energy= -1.581698 +H 0.000000 0.000000 3.402096 +H 0.000000 0.000000 -1.319534 +H 0.000000 0.000000 -2.082562 + 3 +energy= -1.583827 +H 0.000000 0.000000 3.539898 +H 0.000000 0.000000 -1.421687 +H 0.000000 0.000000 -2.118211 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -1.354968 -1.139963 -1.584015 -1.086994 0.05662 0.01309 0.02185 0.08314 8.0 + + + it,converged= 5 F + neb: iteration # 6 + neb: using fixed point + neb: ||,= 4.5104895904665224E-002 0.28514896789881045 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840167334 3.02D-05 2.90D-05 8.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584016733364 + One-electron energy = -3.417984263897 + Two-electron energy = 0.881802751055 + Nuclear repulsion energy = 0.952164779478 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5938 + 2 -0.0796 + 3 0.7097 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.937543D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544980 1 H s 2 0.544980 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956717D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.097427D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256866 1 H s 2 -1.256866 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.366376957402 0.000000000000 0.000000000000 + 0.000000000000 68.366376957402 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.680853 -0.000000 + + 2 2 0 0 -2.018740 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018740 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730063 -45.283327 67.835564 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.005580 0.000000 0.000000 -0.009172 + 2 H 0.000000 0.000000 2.675273 0.000000 0.000000 0.009172 + 3 H 0.000000 0.000000 -6.680854 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840167333640987 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829689530 5.94D-05 5.82D-05 8.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582968953011 + One-electron energy = -3.383500851430 + Two-electron energy = 0.882382393535 + Nuclear repulsion energy = 0.918149504885 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5759 + 2 -0.0796 + 3 0.6645 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.758977D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549540 1 H s 2 0.549540 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963771D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.645314D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.205014 1 H s 2 -1.205014 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.069887900000 0.000000000000 0.000000000000 + 0.000000000000 63.069887900000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.407565 -0.000000 + + 2 2 0 0 -2.023882 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023882 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707252 -41.706422 62.580198 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.909066 0.000000 0.000000 0.033462 + 2 H 0.000000 0.000000 2.498500 0.000000 0.000000 -0.033462 + 3 H 0.000000 0.000000 -6.407566 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5829689530106794 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5561426837 2.76D-05 2.54D-05 8.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.556142683736 + One-electron energy = -3.210122250315 + Two-electron energy = 0.857342326794 + Nuclear repulsion energy = 0.796637239784 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5142 + 2 -0.0798 + 3 0.5208 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.141690D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.567792 1 H s 2 0.567792 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.979676D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.207940D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.055177 1 H s 2 -1.055177 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.528834614016 0.000000000000 0.000000000000 + 0.000000000000 60.528834614016 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.249266 0.000000 + + 2 2 0 0 -2.041295 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041295 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.618867 -39.702880 60.058874 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.984527 0.000000 0.000000 0.125364 + 2 H 0.000000 0.000000 2.264742 0.000000 0.000000 -0.125364 + 3 H 0.000000 0.000000 -6.249269 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5561426837364367 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5076174615 1.22D-04 1.09D-04 8.4 + 2 -1.5076174666 9.16D-07 8.17D-07 8.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.507617466599 + One-electron energy = -3.044261209453 + Two-electron energy = 0.830013600852 + Nuclear repulsion energy = 0.706630142002 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4585 + 2 -0.0800 + 3 0.4051 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.584903D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587690 1 H s 2 0.587690 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995093D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.050745D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.951458 1 H s 2 -0.951459 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.534302459434 0.000000000000 0.000000000000 + 0.000000000000 59.534302459434 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.162722 0.000000 + + 2 2 0 0 -2.054379 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054379 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.531079 -38.628758 59.072064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.106838 0.000000 0.000000 0.161253 + 2 H 0.000000 0.000000 2.055893 0.000000 0.000000 -0.161253 + 3 H 0.000000 0.000000 -6.162731 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5076174665987974 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4522627556 4.72D-05 4.01D-05 8.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.452262755571 + One-electron energy = -2.899640187552 + Two-electron energy = 0.805384486374 + Nuclear repulsion energy = 0.641992945607 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4107 + 2 -0.0801 + 3 0.3157 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.107452D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.606929 1 H s 2 0.606929 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007909D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.156704D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.882063 1 H s 2 -0.882065 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.159801222133 0.000000000000 0.000000000000 + 0.000000000000 59.159801222133 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.102578 -0.000000 + + 2 2 0 0 -2.060672 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060672 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458880 -37.891184 58.700470 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.242503 0.000000 0.000000 0.169511 + 2 H 0.000000 0.000000 1.860094 0.000000 0.000000 -0.169511 + 3 H 0.000000 0.000000 -6.102597 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4522627555708307 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3972504360 5.62D-05 4.57D-05 8.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397250435983 + One-electron energy = -2.776227807715 + Two-electron energy = 0.784864085805 + Nuclear repulsion energy = 0.594113285927 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3695 + 2 -0.0802 + 3 0.2464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.695128D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.624599 1 H s 2 0.624600 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017335D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.463579D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.834282 1 H s 2 -0.834285 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.087043785522 0.000000000000 0.000000000000 + 0.000000000000 59.087043785522 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.052629 -0.000000 + + 2 2 0 0 -2.060328 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060328 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408088 -37.284262 58.628278 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.382080 0.000000 0.000000 0.163063 + 2 H 0.000000 0.000000 1.670588 0.000000 0.000000 -0.163063 + 3 H 0.000000 0.000000 -6.052668 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3972504359831721 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3461448065 6.63D-05 5.21D-05 8.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.346144806487 + One-electron energy = -2.672417448519 + Two-electron energy = 0.768630673100 + Nuclear repulsion energy = 0.557641968933 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3338 + 2 -0.0802 + 3 0.1925 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.338133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.640292 1 H s 2 0.640293 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023133D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.924750D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.800423 1 H s 2 -0.800429 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.186692189598 0.000000000000 0.000000000000 + 0.000000000000 59.186692189598 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.006149 -0.000000 + + 2 2 0 0 -2.054581 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054581 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380600 -36.724222 58.727152 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.522157 0.000000 0.000000 0.149057 + 2 H 0.000000 0.000000 1.484071 0.000000 0.000000 -0.149056 + 3 H 0.000000 0.000000 -6.006228 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3461448064867263 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3005849634 7.76D-05 5.91D-05 8.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.300584963407 + One-electron energy = -2.586289294156 + Two-electron energy = 0.756351558570 + Nuclear repulsion energy = 0.529352772178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3030 + 2 -0.0803 + 3 0.1504 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.030193D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.653861 1 H s 2 0.653862 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025392D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.504379D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.775903 1 H s 2 -0.775915 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.392870132992 0.000000000000 0.000000000000 + 0.000000000000 59.392870132992 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.959699 -0.000000 + + 2 2 0 0 -2.045072 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045072 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375913 -36.169312 58.931729 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.660979 0.000000 0.000000 0.131868 + 2 H 0.000000 0.000000 1.298880 0.000000 0.000000 -0.131867 + 3 H 0.000000 0.000000 -5.959859 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3005849634074742 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2610818745 8.99D-05 6.66D-05 8.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261081874491 + One-electron energy = -2.515800174513 + Two-electron energy = 0.747514092066 + Nuclear repulsion energy = 0.507204207955 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2766 + 2 -0.0802 + 3 0.1175 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.766215D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665325 1 H s 2 0.665327 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024394D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.174833D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.757875 1 H s 2 -0.757899 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.666638453646 0.000000000000 0.000000000000 + 0.000000000000 59.666638453646 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000026 5.911240 0.000000 + + 2 2 0 0 -2.033425 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033425 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391777 -35.595801 59.203372 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.797471 0.000000 0.000000 0.114060 + 2 H 0.000000 0.000000 1.114083 0.000000 0.000000 -0.114056 + 3 H 0.000000 0.000000 -5.911553 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2610818744911967 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2274885298 1.04D-04 7.48D-05 8.6 + 2 -1.2274885179 8.64D-06 8.54D-06 8.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.227488517905 + One-electron energy = -2.458940646282 + Two-electron energy = 0.741604598465 + Nuclear repulsion energy = 0.489847529912 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2541 + 2 -0.0802 + 3 0.0915 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.541296D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.674802 1 H s 2 0.674815 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020480D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999977 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.150083D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.744496 1 H s 2 -0.744537 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.983649874164 0.000000000000 0.000000000000 + 0.000000000000 59.983649874164 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 5.859438 0.000000 + + 2 2 0 0 -2.021005 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021005 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.424431 -34.989608 59.517922 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.930956 0.000000 0.000000 0.097127 + 2 H 0.000000 0.000000 0.929108 0.000000 0.000000 -0.097120 + 3 H 0.000000 0.000000 -5.860064 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2274885179047557 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1992939404 1.16D-04 8.25D-05 8.6 + 2 -1.1992939274 1.17D-06 1.14D-06 8.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.199293927444 + One-electron energy = -2.413832011944 + Two-electron energy = 0.738174622438 + Nuclear repulsion energy = 0.476363462062 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2351 + 2 -0.0801 + 3 0.0709 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.350528D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.682485 1 H s 2 0.682500 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014113D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999957 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.087982D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.734514 1 H s 2 -0.734599 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.329944581169 0.000000000000 0.000000000000 + 0.000000000000 60.329944581169 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.803490 -0.000000 + + 2 2 0 0 -2.008831 -0.649499 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.008831 -0.649499 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470118 -34.343556 59.861528 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.061050 0.000000 0.000000 0.081869 + 2 H 0.000000 0.000000 0.743631 0.000000 0.000000 -0.081857 + 3 H 0.000000 0.000000 -5.804681 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1992939274435184 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1758285221 1.30D-04 9.31D-05 8.6 + 2 -1.1758285078 2.97D-06 2.95D-06 8.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.175828507800 + One-electron energy = -2.378801641639 + Two-electron energy = 0.736862066350 + Nuclear repulsion energy = 0.466111067489 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2189 + 2 -0.0801 + 3 0.0544 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.189227D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688576 1 H s 2 0.688604 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005427D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999921 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.439416D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727060 1 H s 2 -0.727216 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.699799865983 0.000000000000 0.000000000000 + 0.000000000000 60.699799865983 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 5.742890 -0.000000 + + 2 2 0 0 -1.997585 -0.649476 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.997585 -0.649476 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.523687 -33.655866 60.228512 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.187601 0.000000 0.000000 0.068571 + 2 H 0.000000 0.000000 0.557525 0.000000 0.000000 -0.068548 + 3 H 0.000000 0.000000 -5.745126 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1758285078003552 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1564023044 1.43D-04 1.04D-04 8.7 + 2 -1.1564022861 4.88D-06 4.88D-06 8.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.156402286079 + One-electron energy = -2.352427133731 + Two-electron energy = 0.737385939020 + Nuclear repulsion energy = 0.458638908632 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2053 + 2 -0.0799 + 3 0.0411 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.053196D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693297 1 H s 2 0.693350 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994413D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999856 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.111860D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721486 1 H s 2 -0.721772 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.093337282475 0.000000000000 0.000000000000 + 0.000000000000 61.093337282475 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000077 5.677283 -0.000000 + + 2 2 0 0 -1.987659 -0.649435 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.987659 -0.649435 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.580942 -32.928667 60.618994 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.310635 0.000000 0.000000 0.057196 + 2 H 0.000000 0.000000 0.370797 0.000000 0.000000 -0.057155 + 3 H 0.000000 0.000000 -5.681432 0.000000 0.000000 -0.000041 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1564022860787615 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1403785063 1.56D-04 1.13D-04 8.7 + 2 -1.1403784857 1.14D-07 1.07D-07 8.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.140378485671 + One-electron energy = -2.333562223787 + Two-electron energy = 0.739550635183 + Nuclear repulsion energy = 0.453633102932 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1939 + 2 -0.0798 + 3 0.0304 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.938878D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696854 1 H s 2 0.696958 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.980504D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999740 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.036513D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717303 1 H s 2 -0.717815 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.514055724289 0.000000000000 0.000000000000 + 0.000000000000 61.514055724289 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000229 5.606197 0.000000 + + 2 2 0 0 -1.979224 -0.649362 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.979224 -0.649362 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.638134 -32.166413 61.036446 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.430291 0.000000 0.000000 0.047560 + 2 H 0.000000 0.000000 0.183505 0.000000 0.000000 -0.047489 + 3 H 0.000000 0.000000 -5.613796 0.000000 0.000000 -0.000071 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1403784856712784 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1271955612 1.68D-04 1.23D-04 8.7 + 2 -1.1271955369 2.11D-07 1.63D-07 8.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.127195536898 + One-electron energy = -2.321325592324 + Two-electron energy = 0.743246035115 + Nuclear repulsion energy = 0.450884020311 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1843 + 2 -0.0796 + 3 0.0216 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.843352D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699430 1 H s 2 0.699617 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962532D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999534 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.163157D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714108 1 H s 2 -0.715029 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.967874234889 0.000000000000 0.000000000000 + 0.000000000000 61.967874234889 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000442 5.528755 -0.000000 + + 2 2 0 0 -1.972302 -0.649239 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972302 -0.649239 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.693056 -31.375210 61.486740 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.546828 0.000000 0.000000 0.039455 + 2 H 0.000000 0.000000 -0.004318 0.000000 0.000000 -0.039333 + 3 H 0.000000 0.000000 -5.542510 0.000000 0.000000 -0.000122 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1271955368980451 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1163858933 1.79D-04 1.31D-04 8.8 + 2 -1.1163858641 3.26D-07 2.33D-07 8.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116385864128 + One-electron energy = -2.315130139469 + Two-electron energy = 0.748459951893 + Nuclear repulsion energy = 0.450284323448 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1764 + 2 -0.0794 + 3 0.0146 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.764478D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701149 1 H s 2 0.701484 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938288D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999171 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.458054D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711564 1 H s 2 -0.713203 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.457662981529 0.000000000000 0.000000000000 + 0.000000000000 62.457662981529 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000736 5.443161 -0.000000 + + 2 2 0 0 -1.966835 -0.649035 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966835 -0.649035 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.744275 -30.561560 61.972726 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.660295 0.000000 0.000000 0.032698 + 2 H 0.000000 0.000000 -0.192505 0.000000 0.000000 -0.032487 + 3 H 0.000000 0.000000 -5.467790 0.000000 0.000000 -0.000211 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1163858641281010 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1075644665 1.94D-04 1.41D-04 8.8 + 2 -1.1075644318 4.85D-07 3.62D-07 8.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107564431778 + One-electron energy = -2.314712183627 + Two-electron energy = 0.755306300173 + Nuclear repulsion energy = 0.451841451675 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1701 + 2 -0.0790 + 3 0.0090 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.700966D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702063 1 H s 2 0.702660 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.904398D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998532 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.023858D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709344 1 H s 2 -0.712238 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.974931329182 0.000000000000 0.000000000000 + 0.000000000000 62.974931329182 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001052 5.345628 -0.000000 + + 2 2 0 0 -1.962738 -0.648706 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962738 -0.648706 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.791675 -29.729226 62.485979 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.770228 0.000000 0.000000 0.027132 + 2 H 0.000000 0.000000 -0.380849 0.000000 0.000000 -0.026761 + 3 H 0.000000 0.000000 -5.389379 0.000000 0.000000 -0.000371 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1075644317783335 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1003799023 2.12D-04 1.53D-04 8.8 + 2 -1.1003798618 7.03D-07 5.35D-07 8.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100379861755 + One-electron energy = -2.319937327594 + Two-electron energy = 0.763976889811 + Nuclear repulsion energy = 0.455580576028 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0786 + 3 0.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652253D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702120 1 H s 2 0.703187 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.856156D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997391 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.903313D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712148 2 H s 1 0.707063 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.528455073355 0.000000000000 0.000000000000 + 0.000000000000 63.528455073355 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001192 5.230183 0.000000 + + 2 2 0 0 -1.959927 -0.648191 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959927 -0.648191 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.836566 -28.893590 63.035205 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.877063 0.000000 0.000000 0.022584 + 2 H 0.000000 0.000000 -0.569418 0.000000 0.000000 -0.021913 + 3 H 0.000000 0.000000 -5.307645 0.000000 0.000000 -0.000671 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1003798617546268 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.9s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0945893930 2.39D-04 1.70D-04 8.9 + 2 -1.0945893504 9.64D-07 7.56D-07 8.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094589350376 + One-electron energy = -2.331064664010 + Two-electron energy = 0.774839095851 + Nuclear repulsion energy = 0.461636217783 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1620 + 2 -0.0779 + 3 0.0024 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619615D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701060 1 H s 2 0.703010 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.788096D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995299 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.397672D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713113 2 H s 1 0.704188 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.118694970753 0.000000000000 0.000000000000 + 0.000000000000 64.118694970753 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000652 5.084890 0.000000 + + 2 2 0 0 -1.958418 -0.647414 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958418 -0.647414 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881336 -28.076565 63.620862 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.980784 0.000000 0.000000 0.018897 + 2 H 0.000000 0.000000 -0.758107 0.000000 0.000000 -0.017626 + 3 H 0.000000 0.000000 -5.222677 0.000000 0.000000 -0.001270 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0945893503757531 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0900975127 2.88D-04 2.05D-04 8.9 + 2 -1.0900975963 8.95D-07 7.79D-07 8.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090097596278 + One-electron energy = -2.349090217939 + Two-electron energy = 0.788645397357 + Nuclear repulsion energy = 0.470347224304 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1608 + 2 -0.0770 + 3 0.0021 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.607884D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701905 2 H s 1 0.698174 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.695894D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991218 3 H s 1 -0.151421 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.117238D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715587 2 H s 1 0.699741 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.718631466697 0.000000000000 0.000000000000 + 0.000000000000 64.718631466697 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001708 4.882787 0.000000 + + 2 2 0 0 -1.958458 -0.646287 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958458 -0.646287 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929151 -27.310483 64.216140 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.080162 0.000000 0.000000 0.015925 + 2 H 0.000000 0.000000 -0.946807 0.000000 0.000000 -0.013357 + 3 H 0.000000 0.000000 -5.133355 0.000000 0.000000 -0.002568 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0900975962775565 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0870903654 4.26D-04 3.04D-04 9.0 + 2 -1.0870906031 1.41D-06 1.39D-06 9.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087090603146 + One-electron energy = -2.376621221010 + Two-electron energy = 0.807154040714 + Nuclear repulsion energy = 0.482376577150 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1632 + 2 -0.0758 + 3 0.0058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.631664D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699234 2 H s 1 0.691234 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.583697D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.981998 3 H s 1 -0.210887 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.797121D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720637 2 H s 1 0.691179 1 H s + 3 0.183898 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.266186354291 0.000000000000 0.000000000000 + 0.000000000000 65.266186354291 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008316 4.548567 0.000000 + + 2 2 0 0 -1.960998 -0.644743 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960998 -0.644743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981350 -26.684267 64.759444 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.172510 0.000000 0.000000 0.013508 + 2 H 0.000000 0.000000 -1.135662 0.000000 0.000000 -0.007678 + 3 H 0.000000 0.000000 -5.036848 0.000000 0.000000 -0.005830 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0870906031461043 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2743619014 4.10D-05 2.98D-05 9.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.274361901370 + One-electron energy = -2.517320410209 + Two-electron energy = 0.739463921570 + Nuclear repulsion energy = 0.503494587269 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2855 + 2 -0.0801 + 3 0.1282 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.854839D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.661509 2 H s 3 0.661508 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.012739D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.282378D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.763654 2 H s 3 -0.763648 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.481926164427 0.000000000000 0.000000000000 + 0.000000000000 64.481926164427 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.197138 0.000000 + + 2 2 0 0 -2.037692 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037692 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.384027 -39.055200 63.981273 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.197238 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.313593 0.000000 0.000000 0.120319 + 3 H 0.000000 0.000000 -4.883645 0.000000 0.000000 -0.120320 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2743619013697418 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3145420800 8.42D-05 6.87D-05 9.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.314542080000 + One-electron energy = -2.594879290013 + Two-electron energy = 0.751325654280 + Nuclear repulsion energy = 0.529011555733 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3124 + 2 -0.0801 + 3 0.1628 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.123897D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.649745 2 H s 3 0.649745 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014895D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.628056D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.782954 2 H s 3 -0.782950 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.334720450351 0.000000000000 0.000000000000 + 0.000000000000 63.334720450351 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.193169 -0.000000 + + 2 2 0 0 -2.048426 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048426 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375070 -39.005531 62.842974 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.193227 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.467369 0.000000 0.000000 0.137543 + 3 H 0.000000 0.000000 -4.725858 0.000000 0.000000 -0.137544 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3145420799997669 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3891231209 1.83D-05 1.77D-05 9.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.389123120881 + One-electron energy = -2.750244153571 + Two-electron energy = 0.777692570847 + Nuclear repulsion energy = 0.583428461843 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3637 + 2 -0.0801 + 3 0.2372 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.637123D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.627134 2 H s 3 0.627134 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013323D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.372159D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.828346 2 H s 3 -0.828343 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.243634831626 0.000000000000 0.000000000000 + 0.000000000000 61.243634831626 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.161945 -0.000000 + + 2 2 0 0 -2.059760 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059760 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.402369 -38.619414 60.768124 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.161975 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.700185 0.000000 0.000000 0.161274 + 3 H 0.000000 0.000000 -4.461789 0.000000 0.000000 -0.161275 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3891231208805035 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4450762966 7.92D-05 6.74D-05 9.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.445076296646 + One-electron energy = -2.877983525054 + Two-electron energy = 0.800196831310 + Nuclear repulsion energy = 0.632710397098 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4051 + 2 -0.0801 + 3 0.3058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.051098D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609299 2 H s 3 0.609299 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006830D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.057527D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.874920 2 H s 3 -0.874919 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.292910869384 0.000000000000 0.000000000000 + 0.000000000000 60.292910869384 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.158171 -0.000000 + + 2 2 0 0 -2.060980 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060980 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451093 -38.572765 59.824782 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.158187 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.866682 0.000000 0.000000 0.169322 + 3 H 0.000000 0.000000 -4.291505 0.000000 0.000000 -0.169322 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4450762966461994 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5041323541 1.06D-04 9.31D-05 9.1 + 2 -1.5041323580 7.95D-07 7.02D-07 9.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.504132357972 + One-electron energy = -3.032578266395 + Two-electron energy = 0.827490051785 + Nuclear repulsion energy = 0.700955856638 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4552 + 2 -0.0800 + 3 0.3986 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.551716D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.588971 2 H s 3 0.588971 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995257D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.985594D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.946089 2 H s 3 -0.946088 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.920987593952 0.000000000000 0.000000000000 + 0.000000000000 59.920987593952 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.181047 -0.000000 + + 2 2 0 0 -2.055000 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055000 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.525838 -38.854951 59.455746 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.181055 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.054289 0.000000 0.000000 0.162432 + 3 H 0.000000 0.000000 -4.126766 0.000000 0.000000 -0.162432 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5041323579723200 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5556614652 2.68D-05 2.45D-05 9.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.555661465213 + One-electron energy = -3.207858680741 + Two-electron energy = 0.856909513400 + Nuclear repulsion energy = 0.795287702128 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5135 + 2 -0.0798 + 3 0.5193 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.134695D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568023 2 H s 3 0.568023 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.979785D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.192639D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053705 2 H s 3 -1.053704 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.571200724406 0.000000000000 0.000000000000 + 0.000000000000 60.571200724406 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.251156 -0.000000 + + 2 2 0 0 -2.041482 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041482 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.617793 -39.726511 60.100911 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.251159 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.263774 0.000000 0.000000 0.126034 + 3 H 0.000000 0.000000 -3.987386 0.000000 0.000000 -0.126035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5556614652131986 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829693998 5.93D-05 5.81D-05 9.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582969399765 + One-electron energy = -3.383502211589 + Two-electron energy = 0.882380180596 + Nuclear repulsion energy = 0.918152631228 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5759 + 2 -0.0796 + 3 0.6645 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.759006D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549539 2 H s 3 0.549539 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963769D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.645386D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.205022 2 H s 3 -1.205022 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.071960440031 0.000000000000 0.000000000000 + 0.000000000000 63.071960440031 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.407673 0.000000 + + 2 2 0 0 -2.023881 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023881 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707256 -41.707806 62.582254 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.407674 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.498561 0.000000 0.000000 0.033455 + 3 H 0.000000 0.000000 -3.909113 0.000000 0.000000 -0.033455 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5829693997651253 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838997796 3.54D-05 2.81D-05 9.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583899779561 + One-electron energy = -3.424146293105 + Two-electron energy = 0.882683112743 + Nuclear repulsion energy = 0.957563400801 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5960 + 2 -0.0796 + 3 0.7154 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.959568D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544438 2 H s 3 0.544438 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956344D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.154452D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.263575 2 H s 3 -1.263575 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.410480850428 0.000000000000 0.000000000000 + 0.000000000000 68.410480850428 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.683675 0.000000 + + 2 2 0 0 -2.018108 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018108 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732785 -45.321035 67.879325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.683675 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681513 0.000000 0.000000 -0.015079 + 3 H 0.000000 0.000000 -4.002162 0.000000 0.000000 0.015079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5838997795613463 + neb: sum0a,sum0b,sum0,sum0_old= 4.7784796220839316E-002 3.9566312592852405E-002 3.9566312592852405E-002 4.7784796220839316E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 36 5.3194936718025859E-002 + + neb: Path Energy # 6 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840167333640987 + neb: 3 -1.5829689530106794 + neb: 4 -1.5561426837364367 + neb: 5 -1.5076174665987974 + neb: 6 -1.4522627555708307 + neb: 7 -1.3972504359831721 + neb: 8 -1.3461448064867263 + neb: 9 -1.3005849634074742 + neb: 10 -1.2610818744911967 + neb: 11 -1.2274885179047557 + neb: 12 -1.1992939274435184 + neb: 13 -1.1758285078003552 + neb: 14 -1.1564022860787615 + neb: 15 -1.1403784856712784 + neb: 16 -1.1271955368980451 + neb: 17 -1.1163858641281010 + neb: 18 -1.1075644317783335 + neb: 19 -1.1003798617546268 + neb: 20 -1.0945893503757531 + neb: 21 -1.0900975962775565 + neb: 22 -1.0870906031461043 + neb: 23 -1.2743619013697418 + neb: 24 -1.3145420799997669 + neb: 25 -1.3891231208805035 + neb: 26 -1.4450762966461994 + neb: 27 -1.5041323579723200 + neb: 28 -1.5556614652131986 + neb: 29 -1.5829693997651253 + neb: 30 -1.5838997795613463 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584017 +H 0.000000 0.000000 2.119661 +H 0.000000 0.000000 1.415693 +H 0.000000 0.000000 -3.535354 + 3 +energy= -1.582969 +H 0.000000 0.000000 2.068588 +H 0.000000 0.000000 1.322149 +H 0.000000 0.000000 -3.390736 + 3 +energy= -1.556143 +H 0.000000 0.000000 2.108520 +H 0.000000 0.000000 1.198450 +H 0.000000 0.000000 -3.306969 + 3 +energy= -1.507617 +H 0.000000 0.000000 2.173244 +H 0.000000 0.000000 1.087931 +H 0.000000 0.000000 -3.261175 + 3 +energy= -1.452263 +H 0.000000 0.000000 2.245035 +H 0.000000 0.000000 0.984319 +H 0.000000 0.000000 -3.229354 + 3 +energy= -1.397250 +H 0.000000 0.000000 2.318896 +H 0.000000 0.000000 0.884037 +H 0.000000 0.000000 -3.202933 + 3 +energy= -1.346145 +H 0.000000 0.000000 2.393022 +H 0.000000 0.000000 0.785336 +H 0.000000 0.000000 -3.178358 + 3 +energy= -1.300585 +H 0.000000 0.000000 2.466483 +H 0.000000 0.000000 0.687337 +H 0.000000 0.000000 -3.153820 + 3 +energy= -1.261082 +H 0.000000 0.000000 2.538711 +H 0.000000 0.000000 0.589547 +H 0.000000 0.000000 -3.128258 + 3 +energy= -1.227489 +H 0.000000 0.000000 2.609349 +H 0.000000 0.000000 0.491662 +H 0.000000 0.000000 -3.101011 + 3 +energy= -1.199294 +H 0.000000 0.000000 2.678191 +H 0.000000 0.000000 0.393512 +H 0.000000 0.000000 -3.071703 + 3 +energy= -1.175829 +H 0.000000 0.000000 2.745159 +H 0.000000 0.000000 0.295030 +H 0.000000 0.000000 -3.040189 + 3 +energy= -1.156402 +H 0.000000 0.000000 2.810266 +H 0.000000 0.000000 0.196217 +H 0.000000 0.000000 -3.006483 + 3 +energy= -1.140378 +H 0.000000 0.000000 2.873585 +H 0.000000 0.000000 0.097107 +H 0.000000 0.000000 -2.970692 + 3 +energy= -1.127196 +H 0.000000 0.000000 2.935254 +H 0.000000 0.000000 -0.002285 +H 0.000000 0.000000 -2.932969 + 3 +energy= -1.116386 +H 0.000000 0.000000 2.995298 +H 0.000000 0.000000 -0.101869 +H 0.000000 0.000000 -2.893429 + 3 +energy= -1.107564 +H 0.000000 0.000000 3.053472 +H 0.000000 0.000000 -0.201537 +H 0.000000 0.000000 -2.851935 + 3 +energy= -1.100380 +H 0.000000 0.000000 3.110007 +H 0.000000 0.000000 -0.301323 +H 0.000000 0.000000 -2.808684 + 3 +energy= -1.094589 +H 0.000000 0.000000 3.164893 +H 0.000000 0.000000 -0.401173 +H 0.000000 0.000000 -2.763721 + 3 +energy= -1.090098 +H 0.000000 0.000000 3.217482 +H 0.000000 0.000000 -0.501028 +H 0.000000 0.000000 -2.716453 + 3 +energy= -1.087091 +H 0.000000 0.000000 3.266350 +H 0.000000 0.000000 -0.600966 +H 0.000000 0.000000 -2.665384 + 3 +energy= -1.274362 +H 0.000000 0.000000 3.279436 +H 0.000000 0.000000 -0.695123 +H 0.000000 0.000000 -2.584312 + 3 +energy= -1.314542 +H 0.000000 0.000000 3.277313 +H 0.000000 0.000000 -0.776498 +H 0.000000 0.000000 -2.500816 + 3 +energy= -1.389123 +H 0.000000 0.000000 3.260775 +H 0.000000 0.000000 -0.899699 +H 0.000000 0.000000 -2.361076 + 3 +energy= -1.445076 +H 0.000000 0.000000 3.258771 +H 0.000000 0.000000 -0.987805 +H 0.000000 0.000000 -2.270966 + 3 +energy= -1.504132 +H 0.000000 0.000000 3.270872 +H 0.000000 0.000000 -1.087082 +H 0.000000 0.000000 -2.183790 + 3 +energy= -1.555661 +H 0.000000 0.000000 3.307970 +H 0.000000 0.000000 -1.197937 +H 0.000000 0.000000 -2.110033 + 3 +energy= -1.582969 +H 0.000000 0.000000 3.390794 +H 0.000000 0.000000 -1.322181 +H 0.000000 0.000000 -2.068613 + 3 +energy= -1.583900 +H 0.000000 0.000000 3.536847 +H 0.000000 0.000000 -1.418995 +H 0.000000 0.000000 -2.117852 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 6 -1.358221 -1.140378 -1.584017 -1.087091 0.05319 0.01191 0.00837 0.03072 9.3 + + + it,converged= 6 F + neb: iteration # 7 + neb: using fixed point + neb: ||,= 4.4694122916160657E-002 0.25813108477127716 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840210985 3.28D-05 3.14D-05 9.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584021098530 + One-electron energy = -3.417991702041 + Two-electron energy = 0.881916022354 + Nuclear repulsion energy = 0.952054581157 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5936 + 2 -0.0796 + 3 0.7095 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.936443D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545007 1 H s 2 0.545007 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956804D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.094587D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256533 1 H s 2 -1.256533 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.258846704634 0.000000000000 0.000000000000 + 0.000000000000 68.258846704634 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.675496 -0.000000 + + 2 2 0 0 -2.018772 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018772 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729927 -45.211768 67.728868 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.003143 0.000000 0.000000 -0.008881 + 2 H 0.000000 0.000000 2.672353 0.000000 0.000000 0.008881 + 3 H 0.000000 0.000000 -6.675496 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840210985295982 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836760185 6.71D-05 6.58D-05 9.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583676018457 + One-electron energy = -3.401118833948 + Two-electron energy = 0.885507938647 + Nuclear repulsion energy = 0.931934876845 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5816 + 2 -0.0796 + 3 0.6787 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.815850D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.548054 1 H s 2 0.548054 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963006D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.787371D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.221054 1 H s 2 -1.221054 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.718381890469 0.000000000000 0.000000000000 + 0.000000000000 62.718381890469 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.391287 -0.000000 + + 2 2 0 0 -2.022242 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022242 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.714660 -41.498086 62.231421 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.887950 0.000000 0.000000 0.020852 + 2 H 0.000000 0.000000 2.503338 0.000000 0.000000 -0.020852 + 3 H 0.000000 0.000000 -6.391288 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5836760184569258 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5602930341 5.79D-05 5.39D-05 9.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560293034073 + One-electron energy = -3.231720742327 + Two-electron energy = 0.861877361175 + Nuclear repulsion energy = 0.809550347079 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5204 + 2 -0.0798 + 3 0.5346 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.204358D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565755 1 H s 2 0.565755 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.979173D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.345922D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.068577 1 H s 2 -1.068577 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.787232424541 0.000000000000 0.000000000000 + 0.000000000000 59.787232424541 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.212994 0.000000 + + 2 2 0 0 -2.039603 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039603 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.628429 -39.250852 59.323030 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.949418 0.000000 0.000000 0.119058 + 2 H 0.000000 0.000000 2.263579 0.000000 0.000000 -0.119057 + 3 H 0.000000 0.000000 -6.212997 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5602930340731536 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5117694056 4.36D-05 3.84D-05 9.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.511769405591 + One-electron energy = -3.059477852304 + Two-electron energy = 0.833589314018 + Nuclear repulsion energy = 0.714119132695 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4625 + 2 -0.0800 + 3 0.4130 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.625217D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.586148 1 H s 2 0.586148 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995343D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.130469D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.958097 1 H s 2 -0.958098 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.807236262619 0.000000000000 0.000000000000 + 0.000000000000 58.807236262619 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.126446 0.000000 + + 2 2 0 0 -2.053595 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053595 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.537466 -38.182961 58.350642 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.075764 0.000000 0.000000 0.159692 + 2 H 0.000000 0.000000 2.050691 0.000000 0.000000 -0.159692 + 3 H 0.000000 0.000000 -6.126455 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5117694055911610 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4559286760 1.01D-04 8.56D-05 9.7 + 2 -1.4559286799 6.14D-07 5.22D-07 9.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.455928679871 + One-electron energy = -2.911224826230 + Two-electron energy = 0.808261207873 + Nuclear repulsion energy = 0.647034938486 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4137 + 2 -0.0801 + 3 0.3208 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.136571D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.605711 1 H s 2 0.605711 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008652D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.208494D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.885836 1 H s 2 -0.885838 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.492661165464 0.000000000000 0.000000000000 + 0.000000000000 58.492661165464 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.069128 -0.000000 + + 2 2 0 0 -2.060472 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060472 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.462985 -37.484063 58.038510 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.214967 0.000000 0.000000 0.169517 + 2 H 0.000000 0.000000 1.854183 0.000000 0.000000 -0.169517 + 3 H 0.000000 0.000000 -6.069149 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4559286798712043 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4003744128 1.20D-04 9.78D-05 9.7 + 2 -1.4003744188 4.88D-07 3.95D-07 9.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400374418842 + One-electron energy = -2.785462260941 + Two-electron energy = 0.787230908882 + Nuclear repulsion energy = 0.597856933217 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3718 + 2 -0.0802 + 3 0.2499 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.717581D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.623621 1 H s 2 0.623621 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018407D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.499370D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.836629 1 H s 2 -0.836633 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.476242700711 0.000000000000 0.000000000000 + 0.000000000000 58.476242700711 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 6.022014 -0.000000 + + 2 2 0 0 -2.060512 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060512 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410408 -36.914656 58.022219 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.357215 0.000000 0.000000 0.163701 + 2 H 0.000000 0.000000 1.664843 0.000000 0.000000 -0.163700 + 3 H 0.000000 0.000000 -6.022059 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4003744188421114 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3487401898 1.42D-04 1.11D-04 9.7 + 2 -1.3487401991 3.03D-07 2.29D-07 9.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.348740199130 + One-electron energy = -2.679936829829 + Two-electron energy = 0.770607915427 + Nuclear repulsion energy = 0.560588715273 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3356 + 2 -0.0802 + 3 0.1950 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.355896D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.639508 1 H s 2 0.639509 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024414D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.950237D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.801962 1 H s 2 -0.801969 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.626865146676 0.000000000000 0.000000000000 + 0.000000000000 58.626865146676 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.978165 -0.000000 + + 2 2 0 0 -2.054998 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054998 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381467 -36.388954 58.171672 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.499489 0.000000 0.000000 0.149914 + 2 H 0.000000 0.000000 1.478765 0.000000 0.000000 -0.149913 + 3 H 0.000000 0.000000 -5.978254 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3487401991298882 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.8s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3026985330 1.66D-04 1.26D-04 9.8 + 2 -1.3026985468 7.58D-08 5.08D-08 9.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.302698546799 + One-electron energy = -2.592484450128 + Two-electron energy = 0.758025563697 + Nuclear repulsion energy = 0.531760339632 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3044 + 2 -0.0803 + 3 0.1523 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.044364D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.653239 1 H s 2 0.653241 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026780D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.522863D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.776944 1 H s 2 -0.776958 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.880702697402 0.000000000000 0.000000000000 + 0.000000000000 58.880702697402 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.934201 -0.000000 + + 2 2 0 0 -2.045606 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045606 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375618 -35.866220 58.423539 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.640251 0.000000 0.000000 0.132750 + 2 H 0.000000 0.000000 1.294127 0.000000 0.000000 -0.132747 + 3 H 0.000000 0.000000 -5.934378 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3026985467986394 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.8s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2627742694 1.93D-04 1.43D-04 9.8 + 2 -1.2627742893 6.37D-07 6.16D-07 9.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.262774289334 + One-electron energy = -2.520941168665 + Two-electron energy = 0.748947681419 + Nuclear repulsion energy = 0.509219197912 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2778 + 2 -0.0803 + 3 0.1188 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.777523D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.664838 1 H s 2 0.664843 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025795D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.188402D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.758593 1 H s 2 -0.758618 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.200416135206 0.000000000000 0.000000000000 + 0.000000000000 59.200416135206 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000022 5.888145 0.000000 + + 2 2 0 0 -2.033990 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033990 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390589 -35.323607 58.740770 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.778546 0.000000 0.000000 0.114872 + 2 H 0.000000 0.000000 1.109942 0.000000 0.000000 -0.114868 + 3 H 0.000000 0.000000 -5.888488 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2627742893341745 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2288232905 1.20D-04 8.63D-05 9.8 + 2 -1.2288232789 1.15D-07 8.21D-08 9.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.228823278884 + One-electron energy = -2.463224184202 + Two-electron energy = 0.742841955173 + Nuclear repulsion energy = 0.491558950144 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2550 + 2 -0.0802 + 3 0.0925 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.550281D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.674432 1 H s 2 0.674441 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021848D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.250448D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.744992 1 H s 2 -0.745040 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.562419224924 0.000000000000 0.000000000000 + 0.000000000000 59.562419224924 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.838708 0.000000 + + 2 2 0 0 -2.021544 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021544 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.422876 -34.747422 59.099962 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.913761 0.000000 0.000000 0.097827 + 2 H 0.000000 0.000000 0.925603 0.000000 0.000000 -0.097820 + 3 H 0.000000 0.000000 -5.839364 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2288232788839268 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2003316956 1.35D-04 9.54D-05 9.9 + 2 -1.2003316835 3.48D-07 2.11D-07 9.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.200331683475 + One-electron energy = -2.417410645660 + Two-electron energy = 0.739250152252 + Nuclear repulsion energy = 0.477828809933 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2358 + 2 -0.0802 + 3 0.0716 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.357621D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.682205 1 H s 2 0.682222 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015309D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.162570D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.734859 1 H s 2 -0.734947 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.952764099082 0.000000000000 0.000000000000 + 0.000000000000 59.952764099082 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.785046 -0.000000 + + 2 2 0 0 -2.009308 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.009308 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.468088 -34.130341 59.487276 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.045539 0.000000 0.000000 0.082445 + 2 H 0.000000 0.000000 0.740748 0.000000 0.000000 -0.082432 + 3 H 0.000000 0.000000 -5.786286 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2003316834751070 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1766243385 1.51D-04 1.08D-04 9.9 + 2 -1.1766243258 2.35D-06 2.32D-06 9.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.176624325847 + One-electron energy = -2.381796682441 + Two-electron energy = 0.737801540588 + Nuclear repulsion energy = 0.467370816006 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2195 + 2 -0.0801 + 3 0.0550 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.194781D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688370 1 H s 2 0.688402 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006416D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999918 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.495009D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727296 1 H s 2 -0.727456 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.365202349257 0.000000000000 0.000000000000 + 0.000000000000 60.365202349257 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000029 5.726626 -0.000000 + + 2 2 0 0 -1.997984 -0.649474 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.997984 -0.649474 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.521512 -33.470174 59.896512 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.173729 0.000000 0.000000 0.069030 + 2 H 0.000000 0.000000 0.555214 0.000000 0.000000 -0.069006 + 3 H 0.000000 0.000000 -5.728942 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1766243258470896 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1570045064 1.66D-04 1.21D-04 10.0 + 2 -1.1570044906 5.70D-06 5.69D-06 10.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.157004490623 + One-electron energy = -2.354939530163 + Two-electron energy = 0.738210757256 + Nuclear repulsion energy = 0.459724282284 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2058 + 2 -0.0800 + 3 0.0415 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.057511D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693147 1 H s 2 0.693208 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995140D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999851 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.153414D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721645 1 H s 2 -0.721935 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.799161024122 0.000000000000 0.000000000000 + 0.000000000000 60.799161024122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000115 5.663051 -0.000000 + + 2 2 0 0 -1.987978 -0.649432 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.987978 -0.649432 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.578775 -32.768587 60.327101 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.298338 0.000000 0.000000 0.057552 + 2 H 0.000000 0.000000 0.368986 0.000000 0.000000 -0.057510 + 3 H 0.000000 0.000000 -5.667324 0.000000 0.000000 -0.000042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1570044906231416 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1408284665 1.81D-04 1.32D-04 10.0 + 2 -1.1408284493 9.20D-06 9.18D-06 10.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.140828449293 + One-electron energy = -2.335675472968 + Two-electron energy = 0.740277077836 + Nuclear repulsion energy = 0.454569945839 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1942 + 2 -0.0798 + 3 0.0307 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.942208D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696752 1 H s 2 0.696853 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981093D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999733 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.067734D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717400 1 H s 2 -0.717933 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.257519321191 0.000000000000 0.000000000000 + 0.000000000000 61.257519321191 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000187 5.593810 -0.000000 + + 2 2 0 0 -1.979470 -0.649358 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.979470 -0.649358 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.636686 -32.029680 60.781901 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.419486 0.000000 0.000000 0.047832 + 2 H 0.000000 0.000000 0.182113 0.000000 0.000000 -0.047760 + 3 H 0.000000 0.000000 -5.601599 0.000000 0.000000 -0.000072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1408284492927132 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1275280289 1.95D-04 1.43D-04 10.0 + 2 -1.1275280094 2.69D-07 2.00D-07 10.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.127528009413 + One-electron energy = -2.323113983394 + Two-electron energy = 0.743891275823 + Nuclear repulsion energy = 0.451694698159 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1846 + 2 -0.0796 + 3 0.0219 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.845916D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699354 1 H s 2 0.699546 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962770D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999523 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.186868D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714167 1 H s 2 -0.715110 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.745730493347 0.000000000000 0.000000000000 + 0.000000000000 61.745730493347 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000437 5.517993 -0.000000 + + 2 2 0 0 -1.972486 -0.649233 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972486 -0.649233 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.691712 -31.259355 61.266322 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.537406 0.000000 0.000000 0.039659 + 2 H 0.000000 0.000000 -0.005371 0.000000 0.000000 -0.039535 + 3 H 0.000000 0.000000 -5.532036 0.000000 0.000000 -0.000124 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1275280094129652 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1166277074 2.09D-04 1.53D-04 10.1 + 2 -1.1166276844 4.07D-07 2.96D-07 10.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116627684410 + One-electron energy = -2.316646000834 + Two-electron energy = 0.749033702212 + Nuclear repulsion energy = 0.450984614212 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1766 + 2 -0.0794 + 3 0.0148 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.766452D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701092 1 H s 2 0.701433 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938207D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999156 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.476315D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711593 1 H s 2 -0.713264 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.267528262673 0.000000000000 0.000000000000 + 0.000000000000 62.267528262673 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000729 5.433837 -0.000000 + + 2 2 0 0 -1.966969 -0.649027 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966969 -0.649027 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.743278 -30.464591 61.784068 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.652187 0.000000 0.000000 0.032847 + 2 H 0.000000 0.000000 -0.193297 0.000000 0.000000 -0.032633 + 3 H 0.000000 0.000000 -5.458891 0.000000 0.000000 -0.000214 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1166276844096683 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1077456633 2.26D-04 1.65D-04 10.1 + 2 -1.1077456365 6.09D-07 4.60D-07 10.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107745636542 + One-electron energy = -2.316040196275 + Two-electron energy = 0.755831223263 + Nuclear repulsion energy = 0.452463336470 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1703 + 2 -0.0790 + 3 0.0092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.702571D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702014 1 H s 2 0.702620 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.903980D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998509 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.174597D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709348 1 H s 2 -0.712291 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.809195049098 0.000000000000 0.000000000000 + 0.000000000000 62.809195049098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001038 5.337308 -0.000000 + + 2 2 0 0 -1.962840 -0.648694 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962840 -0.648694 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.790980 -29.646949 62.321529 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.763109 0.000000 0.000000 0.027241 + 2 H 0.000000 0.000000 -0.381416 0.000000 0.000000 -0.026866 + 3 H 0.000000 0.000000 -5.381693 0.000000 0.000000 -0.000376 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1077456365417895 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1005187260 2.47D-04 1.79D-04 10.1 + 2 -1.1005186961 9.12D-07 7.02D-07 10.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100518696117 + One-electron energy = -2.321129186096 + Two-electron energy = 0.764467540621 + Nuclear repulsion energy = 0.456142949359 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1654 + 2 -0.0786 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.653637D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702069 1 H s 2 0.703151 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.855377D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997356 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.037614D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712201 2 H s 1 0.707045 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.382654067768 0.000000000000 0.000000000000 + 0.000000000000 63.382654067768 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001165 5.222530 0.000000 + + 2 2 0 0 -1.960009 -0.648176 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960009 -0.648176 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.836150 -28.823489 62.890536 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.870754 0.000000 0.000000 0.022664 + 2 H 0.000000 0.000000 -0.569801 0.000000 0.000000 -0.021985 + 3 H 0.000000 0.000000 -5.300953 0.000000 0.000000 -0.000680 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1005186961166351 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0947021874 2.79D-04 2.00D-04 10.2 + 2 -1.0947021605 1.36D-06 1.07D-06 10.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094702160484 + One-electron energy = -2.332182148685 + Two-electron energy = 0.775316784541 + Nuclear repulsion energy = 0.462163203659 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1621 + 2 -0.0779 + 3 0.0025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.620947D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700998 1 H s 2 0.702971 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.786944D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995241 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.532849D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713176 2 H s 1 0.704142 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.986738616186 0.000000000000 0.000000000000 + 0.000000000000 63.986738616186 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000599 5.077391 0.000000 + + 2 2 0 0 -1.958492 -0.647394 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958492 -0.647394 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881167 -28.015761 63.489930 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.975024 0.000000 0.000000 0.018957 + 2 H 0.000000 0.000000 -0.758325 0.000000 0.000000 -0.017671 + 3 H 0.000000 0.000000 -5.216700 0.000000 0.000000 -0.001287 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0947021604839189 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0901997127 3.38D-04 2.39D-04 10.2 + 2 -1.0901998279 1.76D-06 1.47D-06 10.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090199827858 + One-electron energy = -2.350223981114 + Two-electron energy = 0.789149527654 + Nuclear repulsion energy = 0.470874625602 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1609 + 2 -0.0769 + 3 0.0023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.609403D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701854 2 H s 1 0.698076 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.694366D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991110 3 H s 1 -0.152307 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.279618D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715675 2 H s 1 0.699646 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.592275725201 0.000000000000 0.000000000000 + 0.000000000000 64.592275725201 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001813 4.874443 0.000000 + + 2 2 0 0 -1.958541 -0.646261 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958541 -0.646261 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929203 -27.255699 64.090765 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.074599 0.000000 0.000000 0.015972 + 2 H 0.000000 0.000000 -0.946888 0.000000 0.000000 -0.013369 + 3 H 0.000000 0.000000 -5.127711 0.000000 0.000000 -0.002604 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0901998278584346 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0872061033 4.77D-04 3.41D-04 10.2 + 2 -1.0872064037 1.52D-06 1.30D-06 10.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087206403734 + One-electron energy = -2.377974301497 + Two-electron energy = 0.807791052261 + Nuclear repulsion energy = 0.482976845502 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1634 + 2 -0.0758 + 3 0.0061 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.634031D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699144 2 H s 1 0.691010 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.582033D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.981716 3 H s 1 -0.212387 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.061656D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720793 2 H s 1 0.690943 1 H s + 3 0.185197 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.131395647493 0.000000000000 0.000000000000 + 0.000000000000 65.131395647493 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008555 4.536098 0.000000 + + 2 2 0 0 -1.961137 -0.644709 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961137 -0.644709 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981512 -26.632290 64.625700 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.166543 0.000000 0.000000 0.013546 + 2 H 0.000000 0.000000 -1.135668 0.000000 0.000000 -0.007614 + 3 H 0.000000 0.000000 -5.030875 0.000000 0.000000 -0.005933 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0872064037339653 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2748420477 7.40D-05 5.37D-05 10.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.274842047710 + One-electron energy = -2.519045321902 + Two-electron energy = 0.740003315045 + Nuclear repulsion energy = 0.504199959147 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2858 + 2 -0.0801 + 3 0.1286 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.858045D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.661370 2 H s 3 0.661369 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013225D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.286329D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.763868 2 H s 3 -0.763861 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.269489884185 0.000000000000 0.000000000000 + 0.000000000000 64.269489884185 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.186556 0.000000 + + 2 2 0 0 -2.037839 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037839 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383796 -38.924160 63.770486 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.186656 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.310296 0.000000 0.000000 0.120540 + 3 H 0.000000 0.000000 -4.876361 0.000000 0.000000 -0.120541 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2748420477097713 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3158390715 1.07D-04 8.66D-05 10.3 + 2 -1.3158390770 3.29D-07 3.17D-07 10.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.315839077031 + One-electron energy = -2.598291988633 + Two-electron energy = 0.752156400987 + Nuclear repulsion energy = 0.530296510616 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3133 + 2 -0.0802 + 3 0.1640 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.132629D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.649361 2 H s 3 0.649360 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015414D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.639770D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.783628 2 H s 3 -0.783624 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.090031179554 0.000000000000 0.000000000000 + 0.000000000000 63.090031179554 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.181733 -0.000000 + + 2 2 0 0 -2.048718 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048718 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375078 -38.864079 62.600185 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.181798 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.466360 0.000000 0.000000 0.138053 + 3 H 0.000000 0.000000 -4.715438 0.000000 0.000000 -0.138054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3158390770308264 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3904794681 2.62D-05 2.49D-05 10.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.390479468123 + One-electron energy = -2.753697602391 + Two-electron energy = 0.778454312546 + Nuclear repulsion energy = 0.584763821722 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3647 + 2 -0.0801 + 3 0.2387 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.646764D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.626712 2 H s 3 0.626712 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013498D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.387248D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.829321 2 H s 3 -0.829318 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.090992071543 0.000000000000 0.000000000000 + 0.000000000000 61.090992071543 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.155001 -0.000000 + + 2 2 0 0 -2.059864 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059864 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403290 -38.533888 60.616667 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.155031 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.700914 0.000000 0.000000 0.161585 + 3 H 0.000000 0.000000 -4.454117 0.000000 0.000000 -0.161586 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3904794681227324 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4471779653 8.00D-05 6.91D-05 10.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.447177965270 + One-electron energy = -2.883478713353 + Two-electron energy = 0.801306496983 + Nuclear repulsion energy = 0.634994251100 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4067 + 2 -0.0801 + 3 0.3086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.067482D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.608608 2 H s 3 0.608608 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006725D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.086218D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.876976 2 H s 3 -0.876975 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.161220092938 0.000000000000 0.000000000000 + 0.000000000000 60.161220092938 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.152721 -0.000000 + + 2 2 0 0 -2.060901 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060901 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.453336 -38.505662 59.694114 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.152736 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.870161 0.000000 0.000000 0.169401 + 3 H 0.000000 0.000000 -4.282575 0.000000 0.000000 -0.169401 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4471779652704067 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5061351384 1.93D-05 1.68D-05 10.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.506135138371 + One-electron energy = -3.039722381223 + Two-electron energy = 0.829161339419 + Nuclear repulsion energy = 0.704425903433 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4571 + 2 -0.0800 + 3 0.4023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.570718D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.588237 2 H s 3 0.588237 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995372D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.022844D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.949153 2 H s 3 -0.949152 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.582249824092 0.000000000000 0.000000000000 + 0.000000000000 59.582249824092 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.164275 -0.000000 + + 2 2 0 0 -2.054647 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054647 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.528837 -38.647899 59.119639 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.164283 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.052081 0.000000 0.000000 0.161769 + 3 H 0.000000 0.000000 -4.112203 0.000000 0.000000 -0.161769 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5061351383710577 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5585914471 5.36D-05 4.94D-05 10.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558591447105 + One-electron energy = -3.223190104534 + Two-electron energy = 0.860232865517 + Nuclear repulsion energy = 0.804365791912 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5178 + 2 -0.0798 + 3 0.5288 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.178130D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.566602 2 H s 3 0.566602 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.979566D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.287973D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.062923 2 H s 3 -1.062923 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.962300502874 0.000000000000 0.000000000000 + 0.000000000000 59.962300502874 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.221025 -0.000000 + + 2 2 0 0 -2.040314 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040314 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.624440 -39.350710 59.496739 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.221028 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.260529 0.000000 0.000000 0.121764 + 3 H 0.000000 0.000000 -3.960499 0.000000 0.000000 -0.121764 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5585914471054341 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836652469 6.71D-05 6.58D-05 10.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583665246867 + One-electron energy = -3.400777603446 + Two-electron energy = 0.885450537412 + Nuclear repulsion energy = 0.931661819166 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5815 + 2 -0.0796 + 3 0.6785 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.814717D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.548084 2 H s 3 0.548084 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963024D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.784523D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.220730 2 H s 3 -1.220730 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.722706206549 0.000000000000 0.000000000000 + 0.000000000000 62.722706206549 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.391474 0.000000 + + 2 2 0 0 -2.022275 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022275 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.714514 -41.500472 62.235712 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.391475 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503175 0.000000 0.000000 0.021112 + 3 H 0.000000 0.000000 -3.888300 0.000000 0.000000 -0.021112 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5836652468674233 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839550757 3.61D-05 2.63D-05 10.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583955075692 + One-electron energy = -3.421938651259 + Two-electron energy = 0.882490532034 + Nuclear repulsion energy = 0.955493043533 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5950 + 2 -0.0796 + 3 0.7131 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.950445D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544662 2 H s 3 0.544662 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956572D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.130795D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.260787 2 H s 3 -1.260787 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.277323108522 0.000000000000 0.000000000000 + 0.000000000000 68.277323108522 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.676818 0.000000 + + 2 2 0 0 -2.018370 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018370 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731660 -45.229430 67.747201 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.676819 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.676087 0.000000 0.000000 -0.012614 + 3 H 0.000000 0.000000 -4.000731 0.000000 0.000000 0.012614 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5839550756919176 + neb: sum0a,sum0b,sum0,sum0_old= 3.9566312592852405E-002 3.3068815168081474E-002 3.3068815168081474E-002 3.9566312592852405E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 4.9795889132483610E-002 + + neb: Path Energy # 7 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840210985295982 + neb: 3 -1.5836760184569258 + neb: 4 -1.5602930340731536 + neb: 5 -1.5117694055911610 + neb: 6 -1.4559286798712043 + neb: 7 -1.4003744188421114 + neb: 8 -1.3487401991298882 + neb: 9 -1.3026985467986394 + neb: 10 -1.2627742893341745 + neb: 11 -1.2288232788839268 + neb: 12 -1.2003316834751070 + neb: 13 -1.1766243258470896 + neb: 14 -1.1570044906231416 + neb: 15 -1.1408284492927132 + neb: 16 -1.1275280094129652 + neb: 17 -1.1166276844096683 + neb: 18 -1.1077456365417895 + neb: 19 -1.1005186961166351 + neb: 20 -1.0947021604839189 + neb: 21 -1.0901998278584346 + neb: 22 -1.0872064037339653 + neb: 23 -1.2748420477097713 + neb: 24 -1.3158390770308264 + neb: 25 -1.3904794681227324 + neb: 26 -1.4471779652704067 + neb: 27 -1.5061351383710577 + neb: 28 -1.5585914471054341 + neb: 29 -1.5836652468674233 + neb: 30 -1.5839550756919176 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584021 +H 0.000000 0.000000 2.118371 +H 0.000000 0.000000 1.414148 +H 0.000000 0.000000 -3.532519 + 3 +energy= -1.583676 +H 0.000000 0.000000 2.057414 +H 0.000000 0.000000 1.324709 +H 0.000000 0.000000 -3.382123 + 3 +energy= -1.560293 +H 0.000000 0.000000 2.089941 +H 0.000000 0.000000 1.197834 +H 0.000000 0.000000 -3.287775 + 3 +energy= -1.511769 +H 0.000000 0.000000 2.156801 +H 0.000000 0.000000 1.085178 +H 0.000000 0.000000 -3.241979 + 3 +energy= -1.455929 +H 0.000000 0.000000 2.230463 +H 0.000000 0.000000 0.981191 +H 0.000000 0.000000 -3.211654 + 3 +energy= -1.400374 +H 0.000000 0.000000 2.305738 +H 0.000000 0.000000 0.880997 +H 0.000000 0.000000 -3.186735 + 3 +energy= -1.348740 +H 0.000000 0.000000 2.381026 +H 0.000000 0.000000 0.782529 +H 0.000000 0.000000 -3.163555 + 3 +energy= -1.302699 +H 0.000000 0.000000 2.455514 +H 0.000000 0.000000 0.684822 +H 0.000000 0.000000 -3.140336 + 3 +energy= -1.262774 +H 0.000000 0.000000 2.528697 +H 0.000000 0.000000 0.587356 +H 0.000000 0.000000 -3.116053 + 3 +energy= -1.228823 +H 0.000000 0.000000 2.600249 +H 0.000000 0.000000 0.489808 +H 0.000000 0.000000 -3.090057 + 3 +energy= -1.200332 +H 0.000000 0.000000 2.669983 +H 0.000000 0.000000 0.391987 +H 0.000000 0.000000 -3.061970 + 3 +energy= -1.176624 +H 0.000000 0.000000 2.737818 +H 0.000000 0.000000 0.293806 +H 0.000000 0.000000 -3.031625 + 3 +energy= -1.157004 +H 0.000000 0.000000 2.803759 +H 0.000000 0.000000 0.195259 +H 0.000000 0.000000 -2.999017 + 3 +energy= -1.140828 +H 0.000000 0.000000 2.867867 +H 0.000000 0.000000 0.096370 +H 0.000000 0.000000 -2.964237 + 3 +energy= -1.127528 +H 0.000000 0.000000 2.930268 +H 0.000000 0.000000 -0.002842 +H 0.000000 0.000000 -2.927426 + 3 +energy= -1.116628 +H 0.000000 0.000000 2.991007 +H 0.000000 0.000000 -0.102288 +H 0.000000 0.000000 -2.888719 + 3 +energy= -1.107746 +H 0.000000 0.000000 3.049705 +H 0.000000 0.000000 -0.201837 +H 0.000000 0.000000 -2.847868 + 3 +energy= -1.100519 +H 0.000000 0.000000 3.106668 +H 0.000000 0.000000 -0.301526 +H 0.000000 0.000000 -2.805143 + 3 +energy= -1.094702 +H 0.000000 0.000000 3.161846 +H 0.000000 0.000000 -0.401288 +H 0.000000 0.000000 -2.760558 + 3 +energy= -1.090200 +H 0.000000 0.000000 3.214538 +H 0.000000 0.000000 -0.501071 +H 0.000000 0.000000 -2.713467 + 3 +energy= -1.087206 +H 0.000000 0.000000 3.263193 +H 0.000000 0.000000 -0.600969 +H 0.000000 0.000000 -2.662224 + 3 +energy= -1.274842 +H 0.000000 0.000000 3.273836 +H 0.000000 0.000000 -0.693378 +H 0.000000 0.000000 -2.580458 + 3 +energy= -1.315839 +H 0.000000 0.000000 3.271265 +H 0.000000 0.000000 -0.775964 +H 0.000000 0.000000 -2.495301 + 3 +energy= -1.390479 +H 0.000000 0.000000 3.257101 +H 0.000000 0.000000 -0.900085 +H 0.000000 0.000000 -2.357016 + 3 +energy= -1.447178 +H 0.000000 0.000000 3.255886 +H 0.000000 0.000000 -0.989646 +H 0.000000 0.000000 -2.266240 + 3 +energy= -1.506135 +H 0.000000 0.000000 3.261997 +H 0.000000 0.000000 -1.085914 +H 0.000000 0.000000 -2.176083 + 3 +energy= -1.558591 +H 0.000000 0.000000 3.292025 +H 0.000000 0.000000 -1.196220 +H 0.000000 0.000000 -2.095805 + 3 +energy= -1.583665 +H 0.000000 0.000000 3.382221 +H 0.000000 0.000000 -1.324622 +H 0.000000 0.000000 -2.057599 + 3 +energy= -1.583955 +H 0.000000 0.000000 3.533219 +H 0.000000 0.000000 -1.416124 +H 0.000000 0.000000 -2.117095 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 7 -1.361267 -1.140828 -1.584021 -1.087206 0.04980 0.01089 0.00829 0.03013 10.5 + + + it,converged= 7 F + neb: iteration # 8 + neb: using fixed point + neb: ||,= 4.7845689681536525E-002 0.25354095617293815 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840457833 3.57D-05 3.39D-05 10.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584045783282 + One-electron energy = -3.416283145771 + Two-electron energy = 0.881766283539 + Nuclear repulsion energy = 0.950471078950 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5929 + 2 -0.0796 + 3 0.7076 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.929389D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545181 1 H s 2 0.545181 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956982D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.076387D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.254400 1 H s 2 -1.254400 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.155752229619 0.000000000000 0.000000000000 + 0.000000000000 68.155752229619 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.670179 -0.000000 + + 2 2 0 0 -2.018974 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018974 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729050 -45.140814 67.626574 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.002037 0.000000 0.000000 -0.007023 + 2 H 0.000000 0.000000 2.668142 0.000000 0.000000 0.007023 + 3 H 0.000000 0.000000 -6.670179 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840457832822317 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840095355 7.26D-05 7.14D-05 10.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584009535526 + One-electron energy = -3.416104035554 + Two-electron energy = 0.888112840786 + Nuclear repulsion energy = 0.943981659242 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5865 + 2 -0.0796 + 3 0.6911 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.864761D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546802 1 H s 2 0.546802 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962323D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.910980D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.235197 1 H s 2 -1.235197 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.450503881086 0.000000000000 0.000000000000 + 0.000000000000 62.450503881086 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.378991 -0.000000 + + 2 2 0 0 -2.020833 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020833 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.720924 -41.341054 61.965623 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.870790 0.000000 0.000000 0.009300 + 2 H 0.000000 0.000000 2.508201 0.000000 0.000000 -0.009300 + 3 H 0.000000 0.000000 -6.378991 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840095355263593 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5646428613 9.27D-05 8.69D-05 10.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.564642861319 + One-electron energy = -3.256061137430 + Two-electron energy = 0.866941986053 + Nuclear repulsion energy = 0.824476290059 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5275 + 2 -0.0798 + 3 0.5504 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.275445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.563495 1 H s 2 0.563495 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.978546D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.504461D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.084235 1 H s 2 -1.084235 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.978732401473 0.000000000000 0.000000000000 + 0.000000000000 58.978732401473 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.173203 0.000000 + + 2 2 0 0 -2.037651 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037651 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.639139 -38.757994 58.520807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.910645 0.000000 0.000000 0.111215 + 2 H 0.000000 0.000000 2.262561 0.000000 0.000000 -0.111215 + 3 H 0.000000 0.000000 -6.173206 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5646428613185646 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5161444873 9.53D-05 8.46D-05 10.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.516144487347 + One-electron energy = -3.075996458012 + Two-electron energy = 0.837499567078 + Nuclear repulsion energy = 0.722352403587 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4669 + 2 -0.0800 + 3 0.4217 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.668693D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.584501 1 H s 2 0.584501 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995641D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.217160D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.965402 1 H s 2 -0.965403 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.006687080840 0.000000000000 0.000000000000 + 0.000000000000 58.006687080840 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.086110 -0.000000 + + 2 2 0 0 -2.052715 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052715 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.544372 -37.690351 57.556309 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.041820 0.000000 0.000000 0.157845 + 2 H 0.000000 0.000000 2.044299 0.000000 0.000000 -0.157845 + 3 H 0.000000 0.000000 -6.086119 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5161444873466901 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4597766815 6.35D-05 5.38D-05 10.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.459776681495 + One-electron energy = -2.923677788801 + Two-electron energy = 0.811397748640 + Nuclear repulsion energy = 0.652503358667 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4167 + 2 -0.0801 + 3 0.3264 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.167428D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.604426 1 H s 2 0.604426 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009507D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.263773D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.889895 1 H s 2 -0.889897 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.756378235636 0.000000000000 0.000000000000 + 0.000000000000 57.756378235636 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.031818 -0.000000 + + 2 2 0 0 -2.060231 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060231 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467393 -37.032579 57.307944 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.184960 0.000000 0.000000 0.169455 + 2 H 0.000000 0.000000 1.846879 0.000000 0.000000 -0.169455 + 3 H 0.000000 0.000000 -6.031840 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4597766814949937 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4036711410 7.59D-05 6.18D-05 11.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.403671140998 + One-electron energy = -2.795432161933 + Two-electron energy = 0.789830425182 + Nuclear repulsion energy = 0.601930595753 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3741 + 2 -0.0802 + 3 0.2538 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.741374D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.622585 1 H s 2 0.622585 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019626D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.537547D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.839147 1 H s 2 -0.839151 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.798531767495 0.000000000000 0.000000000000 + 0.000000000000 57.798531767495 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.987678 -0.000000 + + 2 2 0 0 -2.060684 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060684 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.412939 -36.502299 57.349770 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.329998 0.000000 0.000000 0.164343 + 2 H 0.000000 0.000000 1.657725 0.000000 0.000000 -0.164342 + 3 H 0.000000 0.000000 -5.987723 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4036711409983262 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3515006179 9.01D-05 7.07D-05 11.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.351500617916 + One-electron energy = -2.688123821154 + Two-electron energy = 0.772801541271 + Nuclear repulsion energy = 0.563821661967 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3375 + 2 -0.0803 + 3 0.1978 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.374823D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.638672 1 H s 2 0.638673 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025864D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.977543D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.803617 1 H s 2 -0.803625 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.001616014410 0.000000000000 0.000000000000 + 0.000000000000 58.001616014410 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.946570 -0.000000 + + 2 2 0 0 -2.055427 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055427 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382466 -36.012217 57.551277 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.474514 0.000000 0.000000 0.150810 + 2 H 0.000000 0.000000 1.472148 0.000000 0.000000 -0.150809 + 3 H 0.000000 0.000000 -5.946662 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3515006179163094 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3049662779 1.06D-04 8.07D-05 11.0 + 2 -1.3049662835 3.87D-07 3.84D-07 11.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.304966283535 + One-electron energy = -2.599297596456 + Two-electron energy = 0.759903234486 + Nuclear repulsion energy = 0.534428078435 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3060 + 2 -0.0803 + 3 0.1543 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.059578D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.652571 1 H s 2 0.652573 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.028364D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.542798D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.778071 1 H s 2 -0.778086 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.304655094498 0.000000000000 0.000000000000 + 0.000000000000 58.304655094498 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.905204 -0.000000 + + 2 2 0 0 -2.046169 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046169 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375380 -35.523037 57.851963 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.617248 0.000000 0.000000 0.133686 + 2 H 0.000000 0.000000 1.288145 0.000000 0.000000 -0.133684 + 3 H 0.000000 0.000000 -5.905393 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3049662835354097 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2646074951 1.24D-04 9.17D-05 11.1 + 2 -1.2646075033 1.42D-06 1.41D-06 11.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.264607503314 + One-electron energy = -2.526656638407 + Two-electron energy = 0.750573344001 + Nuclear repulsion energy = 0.511475791092 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2790 + 2 -0.0803 + 3 0.1203 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.789770D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.664312 1 H s 2 0.664315 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027405D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999986 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.203153D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.759375 1 H s 2 -0.759404 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.672264019911 0.000000000000 0.000000000000 + 0.000000000000 58.672264019911 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.861693 0.000000 + + 2 2 0 0 -2.034596 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034596 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389436 -35.013024 58.216718 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.757382 0.000000 0.000000 0.115746 + 2 H 0.000000 0.000000 1.104676 0.000000 0.000000 -0.115742 + 3 H 0.000000 0.000000 -5.862058 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2646075033142470 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2302839376 1.44D-04 1.03D-04 11.1 + 2 -1.2302839271 1.46D-06 1.44D-06 11.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.230283927055 + One-electron energy = -2.468041475517 + Two-electron energy = 0.744261174230 + Nuclear repulsion energy = 0.493496374233 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2560 + 2 -0.0802 + 3 0.0936 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.560109D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.674025 1 H s 2 0.674033 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023388D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.360579D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.745540 1 H s 2 -0.745592 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.081810433560 0.000000000000 0.000000000000 + 0.000000000000 59.081810433560 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.814778 0.000000 + + 2 2 0 0 -2.022129 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022129 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.421068 -34.468956 58.623085 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.894380 0.000000 0.000000 0.098591 + 2 H 0.000000 0.000000 0.921093 0.000000 0.000000 -0.098583 + 3 H 0.000000 0.000000 -5.815473 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2302839270547135 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2014796327 1.63D-04 1.16D-04 11.1 + 2 -1.2014796231 2.26D-06 2.23D-06 11.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.201479623143 + One-electron energy = -2.421480851461 + Two-electron energy = 0.740495885461 + Nuclear repulsion energy = 0.479505342857 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2365 + 2 -0.0802 + 3 0.0725 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.365463D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.681897 1 H s 2 0.681912 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016708D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999953 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.245249D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.735241 1 H s 2 -0.735335 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.519389937759 0.000000000000 0.000000000000 + 0.000000000000 59.519389937759 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.763606 -0.000000 + + 2 2 0 0 -2.009834 -0.649496 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.009834 -0.649496 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.465938 -33.883389 59.057267 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.027917 0.000000 0.000000 0.083081 + 2 H 0.000000 0.000000 0.736992 0.000000 0.000000 -0.083067 + 3 H 0.000000 0.000000 -5.764908 0.000000 0.000000 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2014796231430842 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1775143263 1.83D-04 1.32D-04 11.2 + 2 -1.1775143178 8.83D-06 8.79D-06 11.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.177514317826 + One-electron energy = -2.385239726051 + Two-electron energy = 0.738898835676 + Nuclear repulsion energy = 0.468826572549 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2201 + 2 -0.0801 + 3 0.0556 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.200991D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688143 1 H s 2 0.688171 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007656D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999914 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.557287D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727556 1 H s 2 -0.727730 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.978186686975 0.000000000000 0.000000000000 + 0.000000000000 59.978186686975 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 5.707598 -0.000000 + + 2 2 0 0 -1.998430 -0.649472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.998430 -0.649472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.519466 -33.253642 59.512501 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.157845 0.000000 0.000000 0.069542 + 2 H 0.000000 0.000000 0.552168 0.000000 0.000000 -0.069517 + 3 H 0.000000 0.000000 -5.710013 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1775143178263994 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1576851785 2.03D-04 1.47D-04 11.2 + 2 -1.1576851710 3.62D-07 2.68D-07 11.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.157685171037 + One-electron energy = -2.357856605999 + Two-electron energy = 0.739181496955 + Nuclear repulsion energy = 0.460989938007 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2062 + 2 -0.0800 + 3 0.0420 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.062388D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692981 1 H s 2 0.693042 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996091D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999846 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.200465D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721821 1 H s 2 -0.722126 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.456789333824 0.000000000000 0.000000000000 + 0.000000000000 60.456789333824 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000088 5.646301 -0.000000 + + 2 2 0 0 -1.988338 -0.649428 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.988338 -0.649428 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.576744 -32.580780 59.987388 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.284154 0.000000 0.000000 0.057955 + 2 H 0.000000 0.000000 0.366574 0.000000 0.000000 -0.057912 + 3 H 0.000000 0.000000 -5.650728 0.000000 0.000000 -0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1576851710367841 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1413421002 2.21D-04 1.62D-04 11.3 + 2 -1.1413420911 2.17D-07 1.81D-07 11.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.141342091125 + One-electron energy = -2.338153142205 + Two-electron energy = 0.741139994544 + Nuclear repulsion energy = 0.455671056536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1946 + 2 -0.0798 + 3 0.0310 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.946010D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696629 1 H s 2 0.696739 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981640D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999724 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.103452D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717516 1 H s 2 -0.718063 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.957287282801 0.000000000000 0.000000000000 + 0.000000000000 60.957287282801 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000221 5.579153 -0.000000 + + 2 2 0 0 -1.979750 -0.649353 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.979750 -0.649353 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.634578 -31.868409 60.484000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.406936 0.000000 0.000000 0.048143 + 2 H 0.000000 0.000000 0.180242 0.000000 0.000000 -0.048069 + 3 H 0.000000 0.000000 -5.587178 0.000000 0.000000 -0.000074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1413420911246157 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1279106138 2.38D-04 1.75D-04 11.3 + 2 -1.1279106046 3.55D-07 2.55D-07 11.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.127910604597 + One-electron energy = -2.325224375957 + Two-electron energy = 0.744660316683 + Nuclear repulsion energy = 0.452653454676 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1849 + 2 -0.0796 + 3 0.0221 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.848870D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699267 1 H s 2 0.699463 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963029D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999511 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.214241D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714235 1 H s 2 -0.715205 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.484596085770 0.000000000000 0.000000000000 + 0.000000000000 61.484596085770 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000431 5.505208 -0.000000 + + 2 2 0 0 -1.972698 -0.649226 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972698 -0.649226 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.690176 -31.122145 61.007215 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.526403 0.000000 0.000000 0.039894 + 2 H 0.000000 0.000000 -0.006799 0.000000 0.000000 -0.039767 + 3 H 0.000000 0.000000 -5.519605 0.000000 0.000000 -0.000126 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1279106045972860 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1169084320 2.54D-04 1.86D-04 11.3 + 2 -1.1169084217 5.18D-07 3.85D-07 11.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116908421668 + One-electron energy = -2.318445765963 + Two-electron energy = 0.749720110701 + Nuclear repulsion energy = 0.451817233594 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1769 + 2 -0.0794 + 3 0.0150 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.768751D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701025 1 H s 2 0.701373 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938086D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999137 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.497616D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711625 1 H s 2 -0.713336 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.043094607324 0.000000000000 0.000000000000 + 0.000000000000 62.043094607324 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000719 5.422720 -0.000000 + + 2 2 0 0 -1.967126 -0.649016 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967126 -0.649016 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.742130 -30.349369 61.561377 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.642666 0.000000 0.000000 0.033019 + 2 H 0.000000 0.000000 -0.194370 0.000000 0.000000 -0.032801 + 3 H 0.000000 0.000000 -5.448295 0.000000 0.000000 -0.000218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1169084216684160 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1079583626 2.76D-04 2.01D-04 11.4 + 2 -1.1079583522 7.63D-07 5.85D-07 11.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107958352154 + One-electron energy = -2.317629054604 + Two-electron energy = 0.756462770143 + Nuclear repulsion energy = 0.453207932307 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1704 + 2 -0.0790 + 3 0.0094 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704462D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701956 1 H s 2 0.702572 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.903454D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998480 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.352756D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709352 1 H s 2 -0.712354 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.612310082319 0.000000000000 0.000000000000 + 0.000000000000 62.612310082319 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001021 5.327329 -0.000000 + + 2 2 0 0 -1.962960 -0.648680 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962960 -0.648680 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.790176 -29.548658 62.126173 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.754685 0.000000 0.000000 0.027370 + 2 H 0.000000 0.000000 -0.382189 0.000000 0.000000 -0.026988 + 3 H 0.000000 0.000000 -5.372496 0.000000 0.000000 -0.000382 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1079583521537240 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1006834609 3.02D-04 2.19D-04 11.4 + 2 -1.1006834525 1.13D-06 8.81D-07 11.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100683452527 + One-electron energy = -2.322563756478 + Two-electron energy = 0.765060318241 + Nuclear repulsion energy = 0.456819985710 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1655 + 2 -0.0785 + 3 0.0052 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.655290D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702009 1 H s 2 0.703108 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.854419D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997312 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.198347D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712265 2 H s 1 0.707021 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.208473893219 0.000000000000 0.000000000000 + 0.000000000000 63.208473893219 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001131 5.213306 0.000000 + + 2 2 0 0 -1.960107 -0.648157 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960107 -0.648157 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.835666 -28.739391 62.717708 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.863235 0.000000 0.000000 0.022760 + 2 H 0.000000 0.000000 -0.570324 0.000000 0.000000 -0.022070 + 3 H 0.000000 0.000000 -5.292911 0.000000 0.000000 -0.000691 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1006834525268525 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0948378022 3.41D-04 2.44D-04 11.4 + 2 -1.0948378062 1.65D-06 1.32D-06 11.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094837806217 + One-electron energy = -2.333536238101 + Two-electron energy = 0.775896818758 + Nuclear repulsion energy = 0.462801613127 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1623 + 2 -0.0779 + 3 0.0027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.622558D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700921 1 H s 2 0.702925 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.785539D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995169 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.696758D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713253 2 H s 1 0.704085 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.827937304366 0.000000000000 0.000000000000 + 0.000000000000 63.827937304366 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000533 5.068296 0.000000 + + 2 2 0 0 -1.958582 -0.647370 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958582 -0.647370 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880972 -27.942421 63.332362 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.968099 0.000000 0.000000 0.019030 + 2 H 0.000000 0.000000 -0.758622 0.000000 0.000000 -0.017723 + 3 H 0.000000 0.000000 -5.209477 0.000000 0.000000 -0.001307 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0948378062166988 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0903242904 4.13D-04 2.92D-04 11.5 + 2 -1.0903244634 1.99D-06 1.72D-06 11.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090324463366 + One-electron energy = -2.351606203704 + Two-electron energy = 0.789764552899 + Nuclear repulsion energy = 0.471517187439 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1611 + 2 -0.0769 + 3 0.0025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.611261D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701792 2 H s 1 0.697956 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.692529D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990975 3 H s 1 -0.153393 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.478728D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715784 2 H s 1 0.699529 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.439014660688 0.000000000000 0.000000000000 + 0.000000000000 64.439014660688 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001948 4.864256 0.000000 + + 2 2 0 0 -1.958643 -0.646229 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958643 -0.646229 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929269 -27.189271 63.938694 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.067846 0.000000 0.000000 0.016029 + 2 H 0.000000 0.000000 -0.946993 0.000000 0.000000 -0.013382 + 3 H 0.000000 0.000000 -5.120853 0.000000 0.000000 -0.002647 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0903244633660987 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0873506686 5.65D-04 4.04D-04 11.5 + 2 -1.0873510929 2.15D-06 1.76D-06 11.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087351092927 + One-electron energy = -2.379606069631 + Two-electron energy = 0.808554493480 + Nuclear repulsion energy = 0.483700483223 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1637 + 2 -0.0758 + 3 0.0064 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.636914D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699036 2 H s 1 0.690742 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.580101D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.981377 3 H s 1 -0.214174 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.382983D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720979 2 H s 1 0.690660 1 H s + 3 0.186744 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.966209318518 0.000000000000 0.000000000000 + 0.000000000000 64.966209318518 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008840 4.521119 0.000000 + + 2 2 0 0 -1.961305 -0.644668 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961305 -0.644668 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981650 -26.569394 64.461796 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.159161 0.000000 0.000000 0.013595 + 2 H 0.000000 0.000000 -1.135501 0.000000 0.000000 -0.007539 + 3 H 0.000000 0.000000 -5.023661 0.000000 0.000000 -0.006056 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0873510929274004 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2753925463 1.06D-04 7.68D-05 11.5 + 2 -1.2753925521 3.32D-07 3.29D-07 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.275392552138 + One-electron energy = -2.520890182754 + Two-electron energy = 0.740555789961 + Nuclear repulsion energy = 0.504941840655 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2862 + 2 -0.0801 + 3 0.1291 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.861723D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.661211 2 H s 3 0.661209 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013723D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.290864D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.764114 2 H s 3 -0.764106 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.059232254516 0.000000000000 0.000000000000 + 0.000000000000 64.059232254516 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.176174 0.000000 + + 2 2 0 0 -2.038008 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038008 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383537 -38.795905 63.561861 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.176283 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.307390 0.000000 0.000000 0.120793 + 3 H 0.000000 0.000000 -4.868893 0.000000 0.000000 -0.120795 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2753925521381779 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3173989382 1.65D-05 1.34D-05 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.317398938191 + One-electron energy = -2.602127532184 + Two-electron energy = 0.753021219869 + Nuclear repulsion energy = 0.531707374124 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3143 + 2 -0.0802 + 3 0.1654 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.143136D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.648898 2 H s 3 0.648897 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015871D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.653907D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.784444 2 H s 3 -0.784439 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.864090404237 0.000000000000 0.000000000000 + 0.000000000000 62.864090404237 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.171608 0.000000 + + 2 2 0 0 -2.049064 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049064 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375137 -38.738999 62.375998 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.171673 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.466935 0.000000 0.000000 0.138662 + 3 H 0.000000 0.000000 -4.704738 0.000000 0.000000 -0.138663 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3173989381913560 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3916325445 3.74D-05 3.45D-05 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.391632544468 + One-electron energy = -2.756775923890 + Two-electron energy = 0.779171528535 + Nuclear repulsion energy = 0.585971850887 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3655 + 2 -0.0801 + 3 0.2400 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.654972D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.626353 2 H s 3 0.626353 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013722D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.400128D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.830154 2 H s 3 -0.830152 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.927564141350 0.000000000000 0.000000000000 + 0.000000000000 60.927564141350 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.147276 -0.000000 + + 2 2 0 0 -2.059949 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059949 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404084 -38.438852 60.454508 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.147306 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.700617 0.000000 0.000000 0.161846 + 3 H 0.000000 0.000000 -4.446689 0.000000 0.000000 -0.161846 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3916325444676407 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4493092675 8.60D-05 7.51D-05 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.449309267549 + One-electron energy = -2.889267056897 + Two-electron energy = 0.802531189359 + Nuclear repulsion energy = 0.637426599989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4084 + 2 -0.0801 + 3 0.3116 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.084178D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607906 2 H s 3 0.607906 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006712D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.115575D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.879089 2 H s 3 -0.879088 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.980719520793 0.000000000000 0.000000000000 + 0.000000000000 59.980719520793 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.144652 -0.000000 + + 2 2 0 0 -2.060812 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060812 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.455640 -38.406441 59.515015 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.144668 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.872416 0.000000 0.000000 0.169461 + 3 H 0.000000 0.000000 -4.272251 0.000000 0.000000 -0.169461 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4493092675490071 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5080374863 2.91D-05 2.59D-05 11.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.508037486340 + One-electron energy = -3.046172230349 + Two-electron energy = 0.830564217254 + Nuclear repulsion energy = 0.707570526755 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4589 + 2 -0.0800 + 3 0.4059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.588942D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.587535 2 H s 3 0.587535 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995294D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.058703D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.952118 2 H s 3 -0.952117 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.362021316086 0.000000000000 0.000000000000 + 0.000000000000 59.362021316086 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.153758 -0.000000 + + 2 2 0 0 -2.054302 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054302 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.531719 -38.518357 58.901120 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.153767 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.052714 0.000000 0.000000 0.161103 + 3 H 0.000000 0.000000 -4.101053 0.000000 0.000000 -0.161103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5080374863398154 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5609566341 7.92D-05 7.31D-05 11.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560956634092 + One-electron energy = -3.236236104969 + Two-electron energy = 0.863088832037 + Nuclear repulsion energy = 0.812190638840 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5215 + 2 -0.0798 + 3 0.5369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.214808D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565419 2 H s 3 0.565419 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.979411D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.369093D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.070848 2 H s 3 -1.070848 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.421027303628 0.000000000000 0.000000000000 + 0.000000000000 59.421027303628 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.193976 -0.000000 + + 2 2 0 0 -2.039318 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039318 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.630013 -39.014894 58.959668 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.193979 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.256870 0.000000 0.000000 0.117952 + 3 H 0.000000 0.000000 -3.937109 0.000000 0.000000 -0.117952 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5609566340919581 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839914030 7.30D-05 7.18D-05 11.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583991402953 + One-electron energy = -3.414916460582 + Two-electron energy = 0.887931826126 + Nuclear repulsion energy = 0.942993231502 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5861 + 2 -0.0796 + 3 0.6900 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.860630D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546907 2 H s 3 0.546907 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962399D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.900486D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.233990 2 H s 3 -1.233989 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.450907269647 0.000000000000 0.000000000000 + 0.000000000000 62.450907269647 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.378880 0.000000 + + 2 2 0 0 -2.020952 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020952 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.720399 -41.339640 61.966023 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.378881 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.507221 0.000000 0.000000 0.010302 + 3 H 0.000000 0.000000 -3.871660 0.000000 0.000000 -0.010302 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5839914029533368 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839930283 3.72D-05 2.80D-05 11.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583993028277 + One-electron energy = -3.420210096354 + Two-electron energy = 0.882370111187 + Nuclear repulsion energy = 0.953846956889 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5943 + 2 -0.0796 + 3 0.7112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.942996D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544845 2 H s 3 0.544845 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956775D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.111518D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.258520 2 H s 3 -1.258520 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.143963037036 0.000000000000 0.000000000000 + 0.000000000000 68.143963037036 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.669992 0.000000 + + 2 2 0 0 -2.018584 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018584 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730739 -45.138325 67.614877 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.669993 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.671041 0.000000 0.000000 -0.010621 + 3 H 0.000000 0.000000 -3.998952 0.000000 0.000000 0.010621 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5839930282774963 + neb: sum0a,sum0b,sum0,sum0_old= 3.3068815168081474E-002 2.7908519492328619E-002 2.7908519492328619E-002 3.3068815168081474E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 4.6333108735491055E-002 + + neb: Path Energy # 8 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840457832822317 + neb: 3 -1.5840095355263593 + neb: 4 -1.5646428613185646 + neb: 5 -1.5161444873466901 + neb: 6 -1.4597766814949937 + neb: 7 -1.4036711409983262 + neb: 8 -1.3515006179163094 + neb: 9 -1.3049662835354097 + neb: 10 -1.2646075033142470 + neb: 11 -1.2302839270547135 + neb: 12 -1.2014796231430842 + neb: 13 -1.1775143178263994 + neb: 14 -1.1576851710367841 + neb: 15 -1.1413420911246157 + neb: 16 -1.1279106045972860 + neb: 17 -1.1169084216684160 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0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584046 +H 0.000000 0.000000 2.117786 +H 0.000000 0.000000 1.411919 +H 0.000000 0.000000 -3.529705 + 3 +energy= -1.584010 +H 0.000000 0.000000 2.048333 +H 0.000000 0.000000 1.327282 +H 0.000000 0.000000 -3.375616 + 3 +energy= -1.564643 +H 0.000000 0.000000 2.069424 +H 0.000000 0.000000 1.197295 +H 0.000000 0.000000 -3.266719 + 3 +energy= -1.516144 +H 0.000000 0.000000 2.138838 +H 0.000000 0.000000 1.081796 +H 0.000000 0.000000 -3.220634 + 3 +energy= -1.459777 +H 0.000000 0.000000 2.214585 +H 0.000000 0.000000 0.977326 +H 0.000000 0.000000 -3.191911 + 3 +energy= -1.403671 +H 0.000000 0.000000 2.291336 +H 0.000000 0.000000 0.877230 +H 0.000000 0.000000 -3.168566 + 3 +energy= -1.351501 +H 0.000000 0.000000 2.367810 +H 0.000000 0.000000 0.779027 +H 0.000000 0.000000 -3.146837 + 3 +energy= -1.304966 +H 0.000000 0.000000 2.443341 +H 0.000000 0.000000 0.681657 +H 0.000000 0.000000 -3.124998 + 3 +energy= -1.264608 +H 0.000000 0.000000 2.517497 +H 0.000000 0.000000 0.584569 +H 0.000000 0.000000 -3.102066 + 3 +energy= -1.230284 +H 0.000000 0.000000 2.589993 +H 0.000000 0.000000 0.487421 +H 0.000000 0.000000 -3.077414 + 3 +energy= -1.201480 +H 0.000000 0.000000 2.660658 +H 0.000000 0.000000 0.389999 +H 0.000000 0.000000 -3.050657 + 3 +energy= -1.177514 +H 0.000000 0.000000 2.729413 +H 0.000000 0.000000 0.292195 +H 0.000000 0.000000 -3.021607 + 3 +energy= -1.157685 +H 0.000000 0.000000 2.796253 +H 0.000000 0.000000 0.193982 +H 0.000000 0.000000 -2.990235 + 3 +energy= -1.141342 +H 0.000000 0.000000 2.861226 +H 0.000000 0.000000 0.095380 +H 0.000000 0.000000 -2.956606 + 3 +energy= -1.127911 +H 0.000000 0.000000 2.924446 +H 0.000000 0.000000 -0.003598 +H 0.000000 0.000000 -2.920848 + 3 +energy= -1.116908 +H 0.000000 0.000000 2.985969 +H 0.000000 0.000000 -0.102856 +H 0.000000 0.000000 -2.883113 + 3 +energy= -1.107958 +H 0.000000 0.000000 3.045247 +H 0.000000 0.000000 -0.202246 +H 0.000000 0.000000 -2.843001 + 3 +energy= -1.100683 +H 0.000000 0.000000 3.102689 +H 0.000000 0.000000 -0.301802 +H 0.000000 0.000000 -2.800887 + 3 +energy= -1.094838 +H 0.000000 0.000000 3.158181 +H 0.000000 0.000000 -0.401445 +H 0.000000 0.000000 -2.756735 + 3 +energy= -1.090324 +H 0.000000 0.000000 3.210965 +H 0.000000 0.000000 -0.501127 +H 0.000000 0.000000 -2.709838 + 3 +energy= -1.087351 +H 0.000000 0.000000 3.259287 +H 0.000000 0.000000 -0.600881 +H 0.000000 0.000000 -2.658406 + 3 +energy= -1.275393 +H 0.000000 0.000000 3.268347 +H 0.000000 0.000000 -0.691841 +H 0.000000 0.000000 -2.576506 + 3 +energy= -1.317399 +H 0.000000 0.000000 3.265907 +H 0.000000 0.000000 -0.776268 +H 0.000000 0.000000 -2.489639 + 3 +energy= -1.391633 +H 0.000000 0.000000 3.253013 +H 0.000000 0.000000 -0.899927 +H 0.000000 0.000000 -2.353086 + 3 +energy= -1.449309 +H 0.000000 0.000000 3.251617 +H 0.000000 0.000000 -0.990840 +H 0.000000 0.000000 -2.260777 + 3 +energy= -1.508037 +H 0.000000 0.000000 3.256432 +H 0.000000 0.000000 -1.086249 +H 0.000000 0.000000 -2.170183 + 3 +energy= -1.560957 +H 0.000000 0.000000 3.277711 +H 0.000000 0.000000 -1.194284 +H 0.000000 0.000000 -2.083428 + 3 +energy= -1.583991 +H 0.000000 0.000000 3.375557 +H 0.000000 0.000000 -1.326764 +H 0.000000 0.000000 -2.048793 + 3 +energy= -1.583993 +H 0.000000 0.000000 3.529607 +H 0.000000 0.000000 -1.413453 +H 0.000000 0.000000 -2.116153 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 8 -1.364302 -1.141342 -1.584046 -1.087351 0.04633 0.01000 0.00888 0.02705 11.8 + + + it,converged= 8 F + neb: iteration # 9 + neb: using fixed point + neb: ||,= 5.3036226804887815E-002 0.25897465500094219 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840581223 3.80D-05 3.60D-05 12.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584058122323 + One-electron energy = -3.415307904761 + Two-electron energy = 0.881711725290 + Nuclear repulsion energy = 0.949538057149 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5925 + 2 -0.0796 + 3 0.7065 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.925052D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545289 1 H s 2 0.545289 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957109D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.065212D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.253092 1 H s 2 -1.253092 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.067367437386 0.000000000000 0.000000000000 + 0.000000000000 68.067367437386 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.665667 -0.000000 + + 2 2 0 0 -2.019099 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019099 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728511 -45.080648 67.538876 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.000737 0.000000 0.000000 -0.005889 + 2 H 0.000000 0.000000 2.664931 0.000000 0.000000 0.005889 + 3 H 0.000000 0.000000 -6.665668 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840581223226979 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840874393 7.67D-05 7.55D-05 12.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087439281 + One-electron energy = -3.426827213991 + Two-electron energy = 0.889965848997 + Nuclear repulsion energy = 0.952773925713 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5900 + 2 -0.0796 + 3 0.7001 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.899871D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545917 1 H s 2 0.545917 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961833D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.000544D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245555 1 H s 2 -1.245555 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.259885444000 0.000000000000 0.000000000000 + 0.000000000000 62.259885444000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.370209 -0.000000 + + 2 2 0 0 -2.019823 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019823 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725360 -41.229092 61.776484 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.858577 0.000000 0.000000 0.000586 + 2 H 0.000000 0.000000 2.511633 0.000000 0.000000 -0.000586 + 3 H 0.000000 0.000000 -6.370210 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840874392812343 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5692245902 1.33D-04 1.25D-04 12.2 + 2 -1.5692245521 1.10D-06 1.03D-06 12.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.569224552095 + One-electron energy = -3.284216478761 + Two-electron energy = 0.872719654825 + Nuclear repulsion energy = 0.842272271841 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5358 + 2 -0.0798 + 3 0.5692 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.358486D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.560923 1 H s 2 0.560923 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.977727D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.692459D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.103162 1 H s 2 -1.103163 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.091431552485 0.000000000000 0.000000000000 + 0.000000000000 58.091431552485 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.129294 0.000000 + + 2 2 0 0 -2.035336 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035336 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.651442 -38.217810 57.640395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.867130 0.000000 0.000000 0.101053 + 2 H 0.000000 0.000000 2.262168 0.000000 0.000000 -0.101053 + 3 H 0.000000 0.000000 -6.129298 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5692245520948296 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5208786477 1.58D-04 1.40D-04 12.2 + 2 -1.5208786559 1.29D-06 1.15D-06 12.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.520878655875 + One-electron energy = -3.094426742474 + Two-electron energy = 0.841881500807 + Nuclear repulsion energy = 0.731666585792 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4717 + 2 -0.0800 + 3 0.4314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.717008D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.582692 1 H s 2 0.582692 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995991D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.314366D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.973699 1 H s 2 -0.973700 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.112451619709 0.000000000000 0.000000000000 + 0.000000000000 57.112451619709 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.040620 -0.000000 + + 2 2 0 0 -2.051695 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051695 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.552055 -37.138735 56.669017 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.003974 0.000000 0.000000 0.155590 + 2 H 0.000000 0.000000 2.036658 0.000000 0.000000 -0.155590 + 3 H 0.000000 0.000000 -6.040632 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5208786558751528 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4639277815 1.41D-04 1.20D-04 12.2 + 2 -1.4639277889 9.18D-07 7.81D-07 12.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463927788883 + One-electron energy = -2.937424178095 + Two-electron energy = 0.814901910638 + Nuclear repulsion energy = 0.658594478574 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4201 + 2 -0.0801 + 3 0.3325 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.201069D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.603032 1 H s 2 0.603032 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010521D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.324506D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.894394 1 H s 2 -0.894397 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.930257096728 0.000000000000 0.000000000000 + 0.000000000000 56.930257096728 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 5.989516 -0.000000 + + 2 2 0 0 -2.059936 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059936 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472257 -36.524099 56.488237 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.151558 0.000000 0.000000 0.169306 + 2 H 0.000000 0.000000 1.837984 0.000000 0.000000 -0.169306 + 3 H 0.000000 0.000000 -5.989542 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4639277888828433 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4072444844 1.68D-04 1.37D-04 12.3 + 2 -1.4072444963 7.61D-07 6.01D-07 12.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.407244496263 + One-electron energy = -2.806474745774 + Two-electron energy = 0.792753574677 + Nuclear repulsion energy = 0.606476674835 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3767 + 2 -0.0802 + 3 0.2579 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.767286D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.621459 1 H s 2 0.621460 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021070D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.579413D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.841924 1 H s 2 -0.841929 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.033730395868 0.000000000000 0.000000000000 + 0.000000000000 57.033730395868 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.948511 -0.000000 + + 2 2 0 0 -2.060847 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060847 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.415762 -36.034879 56.590907 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.299570 0.000000 0.000000 0.165002 + 2 H 0.000000 0.000000 1.648995 0.000000 0.000000 -0.165001 + 3 H 0.000000 0.000000 -5.948565 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4072444962625303 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3545129403 2.00D-04 1.57D-04 12.3 + 2 -1.3545129587 6.27D-07 4.27D-07 12.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.354512958705 + One-electron energy = -2.697256195044 + Two-electron energy = 0.775289892606 + Nuclear repulsion energy = 0.567453343732 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3396 + 2 -0.0803 + 3 0.2008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.395520D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.637759 1 H s 2 0.637760 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027587D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.007585D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.805446 1 H s 2 -0.805455 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.291722566980 0.000000000000 0.000000000000 + 0.000000000000 57.291722566980 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.910302 -0.000000 + + 2 2 0 0 -2.055878 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055878 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383626 -35.582333 56.846896 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.446431 0.000000 0.000000 0.151768 + 2 H 0.000000 0.000000 1.463976 0.000000 0.000000 -0.151767 + 3 H 0.000000 0.000000 -5.910408 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3545129587052434 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3074587912 1.30D-04 9.85D-05 12.3 + 2 -1.3074587996 2.43D-07 2.32D-07 12.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.307458799604 + One-electron energy = -2.606959880300 + Two-electron energy = 0.762052272879 + Nuclear repulsion energy = 0.537448807816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3076 + 2 -0.0803 + 3 0.1565 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.076312D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.651835 1 H s 2 0.651838 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030215D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.564834D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.779321 1 H s 2 -0.779338 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.646646522872 0.000000000000 0.000000000000 + 0.000000000000 57.646646522872 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.871719 -0.000000 + + 2 2 0 0 -2.046776 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046776 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375179 -35.128865 57.199064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.591227 0.000000 0.000000 0.134706 + 2 H 0.000000 0.000000 1.280698 0.000000 0.000000 -0.134704 + 3 H 0.000000 0.000000 -5.871925 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3074587996043838 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2666377030 1.52D-04 1.12D-04 12.4 + 2 -1.2666377154 4.37D-07 4.22D-07 12.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.266637715362 + One-electron energy = -2.533141422389 + Two-electron energy = 0.752450967529 + Nuclear repulsion energy = 0.514052739498 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2803 + 2 -0.0803 + 3 0.1220 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.803333D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.663727 1 H s 2 0.663732 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029276D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.219557D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.760249 1 H s 2 -0.760279 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.065318185701 0.000000000000 0.000000000000 + 0.000000000000 58.065318185701 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000029 5.830958 0.000000 + + 2 2 0 0 -2.035259 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035259 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.388151 -34.653952 57.614485 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.733296 0.000000 0.000000 0.116709 + 2 H 0.000000 0.000000 1.098056 0.000000 0.000000 -0.116705 + 3 H 0.000000 0.000000 -5.831352 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2666377153620023 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2319148720 1.76D-04 1.26D-04 12.4 + 2 -1.2319148642 2.93D-07 2.08D-07 12.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.231914864178 + One-electron energy = -2.473558171770 + Two-electron energy = 0.745914979016 + Nuclear repulsion energy = 0.495728328577 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2571 + 2 -0.0803 + 3 0.0948 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.571080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673568 1 H s 2 0.673577 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025182D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999972 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.483927D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.746155 1 H s 2 -0.746210 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.526137187335 0.000000000000 0.000000000000 + 0.000000000000 58.526137187335 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.786804 -0.000000 + + 2 2 0 0 -2.022778 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022778 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.419043 -34.144902 58.071726 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.872182 0.000000 0.000000 0.099441 + 2 H 0.000000 0.000000 0.915364 0.000000 0.000000 -0.099433 + 3 H 0.000000 0.000000 -5.787545 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2319148641779969 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2027727943 2.01D-04 1.42D-04 12.4 + 2 -1.2027727896 5.74D-07 3.70D-07 12.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.202772789600 + One-electron energy = -2.426186605296 + Two-electron energy = 0.741960025880 + Nuclear repulsion energy = 0.481453789816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2374 + 2 -0.0802 + 3 0.0734 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.374293D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.681546 1 H s 2 0.681565 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018328D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999950 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.338607D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.735674 1 H s 2 -0.735774 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.015285440277 0.000000000000 0.000000000000 + 0.000000000000 59.015285440277 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.738389 -0.000000 + + 2 2 0 0 -2.010424 -0.649495 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.010424 -0.649495 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.463458 -33.594159 58.557076 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.007600 0.000000 0.000000 0.083795 + 2 H 0.000000 0.000000 0.732169 0.000000 0.000000 -0.083781 + 3 H 0.000000 0.000000 -5.739769 0.000000 0.000000 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2027727895996470 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1785262306 2.26D-04 1.62D-04 12.5 + 2 -1.1785262297 3.68D-07 2.70D-07 12.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.178526229743 + One-electron energy = -2.389258676913 + Two-electron energy = 0.740199599300 + Nuclear repulsion energy = 0.470532847870 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2208 + 2 -0.0801 + 3 0.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.208049D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687879 1 H s 2 0.687913 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008995D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999910 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.628236D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727859 1 H s 2 -0.728038 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.525341836188 0.000000000000 0.000000000000 + 0.000000000000 59.525341836188 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 5.685087 -0.000000 + + 2 2 0 0 -1.998936 -0.649469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.998936 -0.649469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.516714 -32.998488 59.063173 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.139411 0.000000 0.000000 0.070123 + 2 H 0.000000 0.000000 0.548215 0.000000 0.000000 -0.070097 + 3 H 0.000000 0.000000 -5.687626 0.000000 0.000000 -0.000025 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1785262297430097 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1584662867 2.49D-04 1.81D-04 12.5 + 2 -1.1584662895 8.94D-06 8.90D-06 12.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.158466289547 + One-electron energy = -2.361290368468 + Two-electron energy = 0.740338959567 + Nuclear repulsion energy = 0.462485119354 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2068 + 2 -0.0800 + 3 0.0425 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.067983D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692791 1 H s 2 0.692849 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997219D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999839 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.254562D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722021 1 H s 2 -0.722347 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.053930184499 0.000000000000 0.000000000000 + 0.000000000000 60.053930184499 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000048 5.626378 -0.000000 + + 2 2 0 0 -1.988752 -0.649424 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.988752 -0.649424 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.574487 -32.358226 59.587657 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.267585 0.000000 0.000000 0.058416 + 2 H 0.000000 0.000000 0.363412 0.000000 0.000000 -0.058372 + 3 H 0.000000 0.000000 -5.630998 0.000000 0.000000 -0.000044 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1584662895469631 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1419366105 2.71D-04 1.99D-04 12.5 + 2 -1.1419366147 3.02D-07 2.38D-07 12.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.141936614661 + One-electron energy = -2.341091738638 + Two-electron energy = 0.742174249145 + Nuclear repulsion energy = 0.456980874831 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1950 + 2 -0.0798 + 3 0.0314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.950414D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696489 1 H s 2 0.696602 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982346D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999713 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.144891D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717648 1 H s 2 -0.718217 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.602217167868 0.000000000000 0.000000000000 + 0.000000000000 60.602217167868 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000214 5.561634 -0.000000 + + 2 2 0 0 -1.980075 -0.649346 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980075 -0.649346 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.632408 -31.676352 60.131687 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.392188 0.000000 0.000000 0.048502 + 2 H 0.000000 0.000000 0.177767 0.000000 0.000000 -0.048426 + 3 H 0.000000 0.000000 -5.569955 0.000000 0.000000 -0.000076 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1419366146609295 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1283566720 2.93D-04 2.15D-04 12.6 + 2 -1.1283566799 4.68D-07 3.35D-07 12.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.128356679877 + One-electron energy = -2.327743746577 + Two-electron energy = 0.745586802504 + Nuclear repulsion energy = 0.453800264195 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1852 + 2 -0.0796 + 3 0.0225 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.852321D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699163 1 H s 2 0.699365 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963316D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999495 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.246264D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714312 1 H s 2 -0.715317 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.174491375055 0.000000000000 0.000000000000 + 0.000000000000 61.174491375055 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000424 5.489866 -0.000000 + + 2 2 0 0 -1.972945 -0.649216 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972945 -0.649216 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.688400 -30.958106 60.699518 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.513408 0.000000 0.000000 0.040167 + 2 H 0.000000 0.000000 -0.008704 0.000000 0.000000 -0.040038 + 3 H 0.000000 0.000000 -5.504704 0.000000 0.000000 -0.000129 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1283566798773710 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1172387154 3.13D-04 2.29D-04 12.6 + 2 -1.1172387259 6.64D-07 5.04D-07 12.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117238725933 + One-electron energy = -2.320607472323 + Two-electron energy = 0.750550245522 + Nuclear repulsion energy = 0.452818500868 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1771 + 2 -0.0794 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.771463D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700945 1 H s 2 0.701302 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937914D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999114 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.522803D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711661 1 H s 2 -0.713422 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.775375864094 0.000000000000 0.000000000000 + 0.000000000000 61.775375864094 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000707 5.409327 -0.000000 + + 2 2 0 0 -1.967311 -0.649003 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967311 -0.649003 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.740793 -30.211112 61.295737 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.631355 0.000000 0.000000 0.033222 + 2 H 0.000000 0.000000 -0.195802 0.000000 0.000000 -0.033000 + 3 H 0.000000 0.000000 -5.435553 0.000000 0.000000 -0.000223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1172387259326357 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1082113083 3.39D-04 2.48D-04 12.7 + 2 -1.1082113247 9.65D-07 7.53D-07 12.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108211324734 + One-electron energy = -2.319551456816 + Two-electron energy = 0.757230755347 + Nuclear repulsion energy = 0.454109376735 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1707 + 2 -0.0790 + 3 0.0096 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.706723D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701884 1 H s 2 0.702514 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.902789D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998445 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.566117D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709355 1 H s 2 -0.712430 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.375970074907 0.000000000000 0.000000000000 + 0.000000000000 62.375970074907 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000999 5.315238 0.000000 + + 2 2 0 0 -1.963104 -0.648663 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963104 -0.648663 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.789232 -29.430081 61.891668 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.744602 0.000000 0.000000 0.027523 + 2 H 0.000000 0.000000 -0.383225 0.000000 0.000000 -0.027134 + 3 H 0.000000 0.000000 -5.361376 0.000000 0.000000 -0.000390 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1082113247337435 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1008814248 3.72D-04 2.70D-04 12.7 + 2 -1.1008814515 1.41D-06 1.12D-06 12.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100881451516 + One-electron energy = -2.324309434523 + Two-electron energy = 0.765784068093 + Nuclear repulsion energy = 0.457643914914 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1657 + 2 -0.0785 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.657289D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701934 1 H s 2 0.703055 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.853226D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997257 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.393168D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712344 2 H s 1 0.706991 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.998233677290 0.000000000000 0.000000000000 + 0.000000000000 62.998233677290 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001088 5.202072 0.000000 + + 2 2 0 0 -1.960225 -0.648134 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960225 -0.648134 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.835099 -28.637514 62.509100 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.854175 0.000000 0.000000 0.022875 + 2 H 0.000000 0.000000 -0.571027 0.000000 0.000000 -0.022171 + 3 H 0.000000 0.000000 -5.283149 0.000000 0.000000 -0.000704 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1008814515160292 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0950028608 4.21D-04 3.02D-04 12.7 + 2 -1.0950030177 1.98D-06 1.62D-06 12.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095003017672 + One-electron energy = -2.335194582264 + Two-electron energy = 0.776608379880 + Nuclear repulsion energy = 0.463583184713 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1625 + 2 -0.0778 + 3 0.0029 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.624531D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700826 1 H s 2 0.702867 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.783811D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995079 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.897976D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713349 2 H s 1 0.704013 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.634886554440 0.000000000000 0.000000000000 + 0.000000000000 63.634886554440 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000449 5.057149 0.000000 + + 2 2 0 0 -1.958692 -0.647340 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958692 -0.647340 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880745 -27.853111 63.140810 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.959682 0.000000 0.000000 0.019118 + 2 H 0.000000 0.000000 -0.759020 0.000000 0.000000 -0.017786 + 3 H 0.000000 0.000000 -5.200662 0.000000 0.000000 -0.001332 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0950030176716450 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0904782166 5.10D-04 3.60D-04 12.8 + 2 -1.0904784806 2.49D-06 2.23D-06 12.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090478480604 + One-electron energy = -2.353307037124 + Two-electron energy = 0.790521339451 + Nuclear repulsion energy = 0.472307217069 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1614 + 2 -0.0769 + 3 0.0027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.613561D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701715 2 H s 1 0.697806 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.690272D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990807 3 H s 1 -0.154736 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.725477D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715918 2 H s 1 0.699384 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.251266877913 0.000000000000 0.000000000000 + 0.000000000000 64.251266877913 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002116 4.851709 0.000000 + + 2 2 0 0 -1.958769 -0.646191 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958769 -0.646191 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929347 -27.108040 63.752404 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.059559 0.000000 0.000000 0.016100 + 2 H 0.000000 0.000000 -0.947112 0.000000 0.000000 -0.013399 + 3 H 0.000000 0.000000 -5.112448 0.000000 0.000000 -0.002702 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0904784806041397 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0875324451 6.82D-04 4.88D-04 12.8 + 2 -1.0875330703 3.18D-06 2.26D-06 12.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087533070268 + One-electron energy = -2.381603007394 + Two-electron energy = 0.809484810326 + Nuclear repulsion energy = 0.484585126800 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1640 + 2 -0.0758 + 3 0.0068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640481D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698903 2 H s 1 0.690412 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.577858D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.980960 3 H s 1 -0.216348 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.779960D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721207 2 H s 1 0.690313 1 H s + 3 0.188625 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.762185332034 0.000000000000 0.000000000000 + 0.000000000000 64.762185332034 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009192 4.502797 0.000000 + + 2 2 0 0 -1.961512 -0.644620 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961512 -0.644620 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981762 -26.492528 64.259356 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.149977 0.000000 0.000000 0.013658 + 2 H 0.000000 0.000000 -1.135138 0.000000 0.000000 -0.007449 + 3 H 0.000000 0.000000 -5.014839 0.000000 0.000000 -0.006208 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0875330702684822 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2761235171 3.39D-05 2.49D-05 12.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276123517142 + One-electron energy = -2.523165109612 + Two-electron energy = 0.741202357026 + Nuclear repulsion energy = 0.505839235444 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2867 + 2 -0.0801 + 3 0.1297 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.866604D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.660999 2 H s 3 0.660998 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014275D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.296893D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.764441 2 H s 3 -0.764433 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.823401766652 0.000000000000 0.000000000000 + 0.000000000000 63.823401766652 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.164694 0.000000 + + 2 2 0 0 -2.038232 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038232 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383196 -38.654242 63.327861 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.164804 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.304672 0.000000 0.000000 0.121129 + 3 H 0.000000 0.000000 -4.860132 0.000000 0.000000 -0.121130 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2761235171423126 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3192148904 3.09D-05 2.55D-05 12.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.319214890375 + One-electron energy = -2.606478766991 + Two-electron energy = 0.753970575118 + Nuclear repulsion energy = 0.533293301498 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3155 + 2 -0.0802 + 3 0.1670 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.155375D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.648359 2 H s 3 0.648358 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016331D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.670433D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.785399 2 H s 3 -0.785395 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.631644993321 0.000000000000 0.000000000000 + 0.000000000000 62.631644993321 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.161422 0.000000 + + 2 2 0 0 -2.049462 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049462 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375237 -38.613379 62.145358 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.161487 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.468373 0.000000 0.000000 0.139366 + 3 H 0.000000 0.000000 -4.693114 0.000000 0.000000 -0.139366 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3192148903752043 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3927680613 4.84D-05 4.39D-05 12.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.392768061334 + One-electron energy = -2.759805498694 + Two-electron energy = 0.779875818779 + Nuclear repulsion energy = 0.587161618581 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3663 + 2 -0.0801 + 3 0.2413 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.663067D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.626000 2 H s 3 0.625999 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013937D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.412859D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.830980 2 H s 3 -0.830978 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.768776598324 0.000000000000 0.000000000000 + 0.000000000000 60.768776598324 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.139770 -0.000000 + + 2 2 0 0 -2.060031 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060031 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404876 -38.346634 60.296953 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.139800 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.700369 0.000000 0.000000 0.162099 + 3 H 0.000000 0.000000 -4.439431 0.000000 0.000000 -0.162099 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3927680613341713 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4515306431 9.32D-05 8.21D-05 12.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.451530643143 + One-electron energy = -2.895364839476 + Two-electron energy = 0.803831159393 + Nuclear repulsion energy = 0.640003036941 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4102 + 2 -0.0801 + 3 0.3146 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.101667D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607171 2 H s 3 0.607171 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006710D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.146458D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.881322 2 H s 3 -0.881320 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.784602477998 0.000000000000 0.000000000000 + 0.000000000000 59.784602477998 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.135791 -0.000000 + + 2 2 0 0 -2.060708 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060708 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458075 -38.297623 59.320420 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.135807 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.874539 0.000000 0.000000 0.169502 + 3 H 0.000000 0.000000 -4.261268 0.000000 0.000000 -0.169502 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4515306431425605 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5102300478 4.01D-05 3.63D-05 13.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.510230047771 + One-electron energy = -3.053656719074 + Two-electron energy = 0.832184441282 + Nuclear repulsion energy = 0.711242230021 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4610 + 2 -0.0800 + 3 0.4101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.610168D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.586722 2 H s 3 0.586722 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995187D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.100633D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.955604 2 H s 3 -0.955604 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.113305291218 0.000000000000 0.000000000000 + 0.000000000000 59.113305291218 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.141888 -0.000000 + + 2 2 0 0 -2.053892 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053892 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.535080 -38.372403 58.654335 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.141897 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.053601 0.000000 0.000000 0.160292 + 3 H 0.000000 0.000000 -4.088296 0.000000 0.000000 -0.160292 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5102300477710633 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5629992951 1.01D-04 9.32D-05 13.0 + 2 -1.5629992587 8.91D-07 8.16D-07 13.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.562999258672 + One-electron energy = -3.247843951854 + Two-electron energy = 0.865591243420 + Nuclear repulsion energy = 0.819253449763 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5248 + 2 -0.0798 + 3 0.5443 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.247833D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564366 2 H s 3 0.564366 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.979222D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.442624D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.078095 2 H s 3 -1.078094 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.969796666631 0.000000000000 0.000000000000 + 0.000000000000 58.969796666631 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.171421 -0.000000 + + 2 2 0 0 -2.038413 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038413 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.634994 -38.736000 58.511941 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.171425 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.254385 0.000000 0.000000 0.114351 + 3 H 0.000000 0.000000 -3.917040 0.000000 0.000000 -0.114352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5629992586720107 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840852322 7.77D-05 7.65D-05 13.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085232174 + One-electron energy = -3.425626893290 + Two-electron energy = 0.889801945198 + Nuclear repulsion energy = 0.951739715917 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5896 + 2 -0.0796 + 3 0.6989 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.895504D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546026 2 H s 3 0.546026 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961926D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.989366D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.244257 2 H s 3 -1.244257 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.245326449566 0.000000000000 0.000000000000 + 0.000000000000 62.245326449566 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.369316 0.000000 + + 2 2 0 0 -2.019949 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019949 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724811 -41.217719 61.762038 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.369317 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.510217 0.000000 0.000000 0.001690 + 3 H 0.000000 0.000000 -3.859100 0.000000 0.000000 -0.001690 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840852321743937 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840190056 3.84D-05 3.08D-05 13.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584019005556 + One-electron energy = -3.418834928924 + Two-electron energy = 0.882283758194 + Nuclear repulsion energy = 0.952532165174 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5937 + 2 -0.0796 + 3 0.7096 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.936975D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544994 2 H s 3 0.544994 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956945D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.095960D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.256694 2 H s 3 -1.256694 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.028902137360 0.000000000000 0.000000000000 + 0.000000000000 68.028902137360 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.664108 0.000000 + + 2 2 0 0 -2.018757 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018757 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729993 -45.059869 67.500709 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.664109 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.666776 0.000000 0.000000 -0.009022 + 3 H 0.000000 0.000000 -3.997333 0.000000 0.000000 0.009022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840190055558634 + neb: sum0a,sum0b,sum0,sum0_old= 2.7908519492328619E-002 2.3861435577951579E-002 2.3861435577951579E-002 2.7908519492328619E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 4.2582107806017143E-002 + + neb: Path Energy # 9 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840581223226979 + neb: 3 -1.5840874392812343 + neb: 4 -1.5692245520948296 + neb: 5 -1.5208786558751528 + neb: 6 -1.4639277888828433 + neb: 7 -1.4072444962625303 + neb: 8 -1.3545129587052434 + neb: 9 -1.3074587996043838 + neb: 10 -1.2666377153620023 + neb: 11 -1.2319148641779969 + neb: 12 -1.2027727895996470 + neb: 13 -1.1785262297430097 + neb: 14 -1.1584662895469631 + neb: 15 -1.1419366146609295 + neb: 16 -1.1283566798773710 + neb: 17 -1.1172387259326357 + neb: 18 -1.1082113247337435 + neb: 19 -1.1008814515160292 + neb: 20 -1.0950030176716450 + neb: 21 -1.0904784806041397 + neb: 22 -1.0875330702684822 + neb: 23 -1.2761235171423126 + neb: 24 -1.3192148903752043 + neb: 25 -1.3927680613341713 + neb: 26 -1.4515306431425605 + neb: 27 -1.5102300477710633 + neb: 28 -1.5629992586720107 + neb: 29 -1.5840852321743937 + neb: 30 -1.5840190055558634 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : + neb: : * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * * + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584058 +H 0.000000 0.000000 2.117098 +H 0.000000 0.000000 1.410220 +H 0.000000 0.000000 -3.527318 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.041870 +H 0.000000 0.000000 1.329098 +H 0.000000 0.000000 -3.370968 + 3 +energy= -1.569225 +H 0.000000 0.000000 2.046396 +H 0.000000 0.000000 1.197087 +H 0.000000 0.000000 -3.243484 + 3 +energy= -1.520879 +H 0.000000 0.000000 2.118811 +H 0.000000 0.000000 1.077753 +H 0.000000 0.000000 -3.196563 + 3 +energy= -1.463928 +H 0.000000 0.000000 2.196909 +H 0.000000 0.000000 0.972619 +H 0.000000 0.000000 -3.169528 + 3 +energy= -1.407244 +H 0.000000 0.000000 2.275233 +H 0.000000 0.000000 0.872610 +H 0.000000 0.000000 -3.147844 + 3 +energy= -1.354513 +H 0.000000 0.000000 2.352949 +H 0.000000 0.000000 0.774703 +H 0.000000 0.000000 -3.127652 + 3 +energy= -1.307459 +H 0.000000 0.000000 2.429572 +H 0.000000 0.000000 0.677716 +H 0.000000 0.000000 -3.107288 + 3 +energy= -1.266638 +H 0.000000 0.000000 2.504752 +H 0.000000 0.000000 0.581066 +H 0.000000 0.000000 -3.085817 + 3 +energy= -1.231915 +H 0.000000 0.000000 2.578246 +H 0.000000 0.000000 0.484389 +H 0.000000 0.000000 -3.062636 + 3 +energy= -1.202773 +H 0.000000 0.000000 2.649907 +H 0.000000 0.000000 0.387447 +H 0.000000 0.000000 -3.037354 + 3 +energy= -1.178526 +H 0.000000 0.000000 2.719658 +H 0.000000 0.000000 0.290103 +H 0.000000 0.000000 -3.009761 + 3 +energy= -1.158466 +H 0.000000 0.000000 2.787485 +H 0.000000 0.000000 0.192309 +H 0.000000 0.000000 -2.979794 + 3 +energy= -1.141937 +H 0.000000 0.000000 2.853422 +H 0.000000 0.000000 0.094070 +H 0.000000 0.000000 -2.947492 + 3 +energy= -1.128357 +H 0.000000 0.000000 2.917569 +H 0.000000 0.000000 -0.004606 +H 0.000000 0.000000 -2.912963 + 3 +energy= -1.117239 +H 0.000000 0.000000 2.979984 +H 0.000000 0.000000 -0.103614 +H 0.000000 0.000000 -2.876370 + 3 +energy= -1.108211 +H 0.000000 0.000000 3.039911 +H 0.000000 0.000000 -0.202794 +H 0.000000 0.000000 -2.837117 + 3 +energy= -1.100881 +H 0.000000 0.000000 3.097895 +H 0.000000 0.000000 -0.302174 +H 0.000000 0.000000 -2.795721 + 3 +energy= -1.095003 +H 0.000000 0.000000 3.153727 +H 0.000000 0.000000 -0.401656 +H 0.000000 0.000000 -2.752071 + 3 +energy= -1.090478 +H 0.000000 0.000000 3.206580 +H 0.000000 0.000000 -0.501190 +H 0.000000 0.000000 -2.705390 + 3 +energy= -1.087533 +H 0.000000 0.000000 3.254426 +H 0.000000 0.000000 -0.600689 +H 0.000000 0.000000 -2.653737 + 3 +energy= -1.276124 +H 0.000000 0.000000 3.262273 +H 0.000000 0.000000 -0.690402 +H 0.000000 0.000000 -2.571870 + 3 +energy= -1.319215 +H 0.000000 0.000000 3.260517 +H 0.000000 0.000000 -0.777029 +H 0.000000 0.000000 -2.483488 + 3 +energy= -1.392768 +H 0.000000 0.000000 3.249041 +H 0.000000 0.000000 -0.899796 +H 0.000000 0.000000 -2.349245 + 3 +energy= -1.451531 +H 0.000000 0.000000 3.246928 +H 0.000000 0.000000 -0.991963 +H 0.000000 0.000000 -2.254965 + 3 +energy= -1.510230 +H 0.000000 0.000000 3.250150 +H 0.000000 0.000000 -1.086718 +H 0.000000 0.000000 -2.163432 + 3 +energy= -1.562999 +H 0.000000 0.000000 3.265776 +H 0.000000 0.000000 -1.192968 +H 0.000000 0.000000 -2.072808 + 3 +energy= -1.584085 +H 0.000000 0.000000 3.370496 +H 0.000000 0.000000 -1.328349 +H 0.000000 0.000000 -2.042147 + 3 +energy= -1.584019 +H 0.000000 0.000000 3.526493 +H 0.000000 0.000000 -1.411197 +H 0.000000 0.000000 -2.115296 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 9 -1.367427 -1.141937 -1.584087 -1.087533 0.04258 0.00925 0.00984 0.04352 13.1 + + + it,converged= 9 F + neb: iteration # 10 + neb: using fixed point + neb: ||,= 6.1160383663365153E-002 0.27646556643584341 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840659991 3.99D-05 3.77D-05 13.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584065999118 + One-electron energy = -3.414576977958 + Two-electron energy = 0.881672641650 + Nuclear repulsion energy = 0.948838337189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5922 + 2 -0.0796 + 3 0.7057 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.921783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545370 1 H s 2 0.545370 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957206D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.056797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.252109 1 H s 2 -1.252109 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.999442176767 0.000000000000 0.000000000000 + 0.000000000000 67.999442176767 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.662200 -0.000000 + + 2 2 0 0 -2.019193 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019193 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728103 -45.034431 67.471478 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.999724 0.000000 0.000000 -0.005038 + 2 H 0.000000 0.000000 2.662476 0.000000 0.000000 0.005038 + 3 H 0.000000 0.000000 -6.662200 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840659991184793 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840775070 8.11D-05 7.99D-05 13.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584077506955 + One-electron energy = -3.431858160182 + Two-electron energy = 0.890905362173 + Nuclear repulsion energy = 0.956875291054 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915639D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545523 1 H s 2 0.545523 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961668D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.040997D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250264 1 H s 2 -1.250264 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.109956712183 0.000000000000 0.000000000000 + 0.000000000000 62.109956712183 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.362911 -0.000000 + + 2 2 0 0 -2.019370 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019370 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727335 -41.136169 61.627720 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.851437 0.000000 0.000000 -0.003446 + 2 H 0.000000 0.000000 2.511475 0.000000 0.000000 0.003446 + 3 H 0.000000 0.000000 -6.362912 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840775069554849 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5740324456 4.61D-05 4.40D-05 13.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.574032445551 + One-electron energy = -3.317939094006 + Two-electron energy = 0.879502501665 + Nuclear repulsion energy = 0.864404146791 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5459 + 2 -0.0798 + 3 0.5925 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.459327D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.557900 1 H s 2 0.557900 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.976601D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.924965D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.127105 1 H s 2 -1.127105 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.107131861180 0.000000000000 0.000000000000 + 0.000000000000 57.107131861180 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.080365 -0.000000 + + 2 2 0 0 -2.032485 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032485 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.666067 -37.620406 56.663738 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.817166 0.000000 0.000000 0.087122 + 2 H 0.000000 0.000000 2.263203 0.000000 0.000000 -0.087122 + 3 H 0.000000 0.000000 -6.080369 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5740324455508690 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5261907032 7.65D-05 6.81D-05 13.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526190703193 + One-electron energy = -3.115790403121 + Two-electron energy = 0.846963517241 + Nuclear repulsion energy = 0.742636182687 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4773 + 2 -0.0800 + 3 0.4428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.772988D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.580623 1 H s 2 0.580623 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996360D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.428125D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.983552 1 H s 2 -0.983553 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.090988798474 0.000000000000 0.000000000000 + 0.000000000000 56.090988798474 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 5.988171 -0.000000 + + 2 2 0 0 -2.050463 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050463 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560965 -36.507841 55.655485 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.960522 0.000000 0.000000 0.152702 + 2 H 0.000000 0.000000 2.027661 0.000000 0.000000 -0.152702 + 3 H 0.000000 0.000000 -5.988183 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5261907031927417 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4685681913 9.56D-05 8.12D-05 13.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.468568191324 + One-electron energy = -2.953135289686 + Two-electron energy = 0.818944601577 + Nuclear repulsion energy = 0.665622496785 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4239 + 2 -0.0801 + 3 0.3394 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.239138D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.601463 1 H s 2 0.601463 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011711D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.393816D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.899579 1 H s 2 -0.899581 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.981383437756 0.000000000000 0.000000000000 + 0.000000000000 55.981383437756 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 5.940428 -0.000000 + + 2 2 0 0 -2.059560 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059560 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.477840 -35.938484 55.546730 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.113300 0.000000 0.000000 0.169033 + 2 H 0.000000 0.000000 1.827154 0.000000 0.000000 -0.169033 + 3 H 0.000000 0.000000 -5.940454 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4685681913238708 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4112517043 1.15D-04 9.37D-05 13.5 + 2 -1.4112517098 5.34D-07 4.30D-07 13.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.411251709811 + One-electron energy = -2.819111249840 + Two-electron energy = 0.796141918221 + Nuclear repulsion energy = 0.611717621808 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3797 + 2 -0.0802 + 3 0.2627 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.796501D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.620193 1 H s 2 0.620193 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022789D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.626978D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.845101 1 H s 2 -0.845106 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.150286334688 0.000000000000 0.000000000000 + 0.000000000000 56.150286334688 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.902792 -0.000000 + + 2 2 0 0 -2.060999 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060999 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.419035 -35.493109 55.714322 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.264596 0.000000 0.000000 0.165694 + 2 H 0.000000 0.000000 1.638256 0.000000 0.000000 -0.165693 + 3 H 0.000000 0.000000 -5.902852 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4112517098107289 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3579089698 1.37D-04 1.08D-04 13.6 + 2 -1.3579089784 3.54D-07 2.64D-07 13.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.357908978398 + One-electron energy = -2.707762342614 + Two-electron energy = 0.778194309794 + Nuclear repulsion energy = 0.571659054423 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3419 + 2 -0.0803 + 3 0.2042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.418908D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.636727 1 H s 2 0.636728 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029635D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.041759D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.807537 1 H s 2 -0.807547 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.467165267652 0.000000000000 0.000000000000 + 0.000000000000 56.467165267652 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.867731 -0.000000 + + 2 2 0 0 -2.056364 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056364 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385022 -35.081054 56.028740 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.414003 0.000000 0.000000 0.152826 + 2 H 0.000000 0.000000 1.453846 0.000000 0.000000 -0.152825 + 3 H 0.000000 0.000000 -5.867849 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3579089783975493 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3102841096 1.62D-04 1.23D-04 13.6 + 2 -1.3102841226 5.25D-07 5.14D-07 13.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.310284122649 + One-electron energy = -2.615830957376 + Two-electron energy = 0.764578975681 + Nuclear repulsion energy = 0.540967859046 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3095 + 2 -0.0803 + 3 0.1590 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.095295D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.651001 1 H s 2 0.651003 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.032440D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.589976D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.780753 1 H s 2 -0.780772 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.878307261180 0.000000000000 0.000000000000 + 0.000000000000 56.878307261180 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000030 5.832200 -0.000000 + + 2 2 0 0 -2.047449 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047449 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375042 -34.666549 56.436690 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.561036 0.000000 0.000000 0.135848 + 2 H 0.000000 0.000000 1.271391 0.000000 0.000000 -0.135846 + 3 H 0.000000 0.000000 -5.832427 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3102841226487634 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2689521671 1.90D-04 1.40D-04 13.7 + 2 -1.2689521864 1.73D-06 1.72D-06 13.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.268952186445 + One-electron energy = -2.540701496354 + Two-electron energy = 0.754674602037 + Nuclear repulsion energy = 0.517074707872 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2819 + 2 -0.0803 + 3 0.1238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.818795D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.663061 1 H s 2 0.663065 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031542D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999983 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.238346D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.761251 1 H s 2 -0.761285 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.352869603049 0.000000000000 0.000000000000 + 0.000000000000 57.352869603049 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000040 5.794489 -0.000000 + + 2 2 0 0 -2.036005 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036005 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386832 -34.230360 56.907568 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.705211 0.000000 0.000000 0.117800 + 2 H 0.000000 0.000000 1.089708 0.000000 0.000000 -0.117795 + 3 H 0.000000 0.000000 -5.794919 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2689521864447217 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2337859642 2.21D-04 1.59D-04 13.7 + 2 -1.2337859621 2.43D-06 2.40D-06 13.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.233785962068 + One-electron energy = -2.480038242406 + Two-electron energy = 0.747887975677 + Nuclear repulsion energy = 0.498364304662 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2584 + 2 -0.0803 + 3 0.0963 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.583660D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673044 1 H s 2 0.673052 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027361D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999970 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.625933D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.746865 1 H s 2 -0.746927 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.870369624799 0.000000000000 0.000000000000 + 0.000000000000 57.870369624799 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.753427 -0.000000 + + 2 2 0 0 -2.023516 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023516 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.416861 -33.760368 57.421050 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.846163 0.000000 0.000000 0.100411 + 2 H 0.000000 0.000000 0.908067 0.000000 0.000000 -0.100403 + 3 H 0.000000 0.000000 -5.754230 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2337859620678511 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2042669939 2.52D-04 1.79D-04 13.7 + 2 -1.2042669986 4.76D-06 4.73D-06 13.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.204266998592 + One-electron energy = -2.431758146898 + Two-electron energy = 0.743719210893 + Nuclear repulsion energy = 0.483771937413 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2384 + 2 -0.0802 + 3 0.0745 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.384490D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.681143 1 H s 2 0.681159 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020321D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.446769D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736175 1 H s 2 -0.736286 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.417113884484 0.000000000000 0.000000000000 + 0.000000000000 58.417113884484 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.708135 -0.000000 + + 2 2 0 0 -2.011101 -0.649492 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011101 -0.649492 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.460807 -33.248916 57.963549 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.983655 0.000000 0.000000 0.084619 + 2 H 0.000000 0.000000 0.725961 0.000000 0.000000 -0.084604 + 3 H 0.000000 0.000000 -5.709616 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2042669985921362 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1797046456 2.83D-04 2.04D-04 13.8 + 2 -1.1797046584 7.03D-06 6.99D-06 13.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.179704658403 + One-electron energy = -2.394055231364 + Two-electron energy = 0.741772663337 + Nuclear repulsion energy = 0.472577909623 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2216 + 2 -0.0801 + 3 0.0571 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.216263D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687575 1 H s 2 0.687607 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010704D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999904 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.711047D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728208 1 H s 2 -0.728404 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.985038372934 0.000000000000 0.000000000000 + 0.000000000000 58.985038372934 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000022 5.657932 -0.000000 + + 2 2 0 0 -1.999523 -0.649465 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.999523 -0.649465 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.513915 -32.692151 58.527064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.117557 0.000000 0.000000 0.070798 + 2 H 0.000000 0.000000 0.543074 0.000000 0.000000 -0.070772 + 3 H 0.000000 0.000000 -5.660631 0.000000 0.000000 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1797046584034105 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1593833011 3.13D-04 2.28D-04 13.8 + 2 -1.1593833231 9.07D-06 9.02D-06 13.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.159383323076 + One-electron energy = -2.365423216167 + Two-electron energy = 0.741750101047 + Nuclear repulsion energy = 0.464289792045 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2075 + 2 -0.0800 + 3 0.0432 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.074552D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692559 1 H s 2 0.692630 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998401D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999829 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.318215D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722265 1 H s 2 -0.722601 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.570711410101 0.000000000000 0.000000000000 + 0.000000000000 59.570711410101 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000111 5.602218 -0.000000 + + 2 2 0 0 -1.989237 -0.649418 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.989237 -0.649418 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.571235 -32.089570 59.108190 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.247828 0.000000 0.000000 0.058957 + 2 H 0.000000 0.000000 0.359259 0.000000 0.000000 -0.058911 + 3 H 0.000000 0.000000 -5.607087 0.000000 0.000000 -0.000045 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1593833230757400 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1426399096 3.41D-04 2.50D-04 13.8 + 2 -1.1426399381 4.23D-07 3.18D-07 13.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.142639938103 + One-electron energy = -2.344651989979 + Two-electron energy = 0.743440312058 + Nuclear repulsion energy = 0.458571739818 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1956 + 2 -0.0798 + 3 0.0319 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.955626D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696321 1 H s 2 0.696439 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.983184D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999700 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.194046D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717803 1 H s 2 -0.718402 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.174254734838 0.000000000000 0.000000000000 + 0.000000000000 60.174254734838 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000206 5.540291 -0.000000 + + 2 2 0 0 -1.980460 -0.649338 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980460 -0.649338 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.629865 -31.443384 59.707047 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.374506 0.000000 0.000000 0.048926 + 2 H 0.000000 0.000000 0.174485 0.000000 0.000000 -0.048848 + 3 H 0.000000 0.000000 -5.548990 0.000000 0.000000 -0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1426399381032286 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1288880288 3.68D-04 2.70D-04 13.9 + 2 -1.1288880673 6.26D-07 4.63D-07 13.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.128888067297 + One-electron energy = -2.330814208942 + Two-electron energy = 0.746725708137 + Nuclear repulsion energy = 0.455200433508 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1856 + 2 -0.0796 + 3 0.0228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.856439D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699038 1 H s 2 0.699248 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963638D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999474 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.284559D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714404 1 H s 2 -0.715453 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.799181677845 0.000000000000 0.000000000000 + 0.000000000000 60.799181677845 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000413 5.471098 -0.000000 + + 2 2 0 0 -1.973241 -0.649204 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973241 -0.649204 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.686303 -30.758333 60.327122 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.497753 0.000000 0.000000 0.040492 + 2 H 0.000000 0.000000 -0.011251 0.000000 0.000000 -0.040359 + 3 H 0.000000 0.000000 -5.486502 0.000000 0.000000 -0.000133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1288880672968684 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1176359407 3.93D-04 2.88D-04 13.9 + 2 -1.1176359883 8.69D-07 6.74D-07 13.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117635988269 + One-electron energy = -2.323258726125 + Two-electron energy = 0.751574937536 + Nuclear repulsion energy = 0.454047800319 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1775 + 2 -0.0794 + 3 0.0155 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.774735D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700847 1 H s 2 0.701215 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937669D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999084 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.553261D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711703 1 H s 2 -0.713528 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.449742635907 0.000000000000 0.000000000000 + 0.000000000000 61.449742635907 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000691 5.392872 -0.000000 + + 2 2 0 0 -1.967535 -0.648987 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967535 -0.648987 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.739202 -30.042035 60.972632 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.617644 0.000000 0.000000 0.033466 + 2 H 0.000000 0.000000 -0.197717 0.000000 0.000000 -0.033238 + 3 H 0.000000 0.000000 -5.419927 0.000000 0.000000 -0.000228 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1176359882689857 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1085187873 4.27D-04 3.12D-04 13.9 + 2 -1.1085188511 1.25D-06 9.94D-07 13.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108518851123 + One-electron energy = -2.321926418835 + Two-electron energy = 0.758184019854 + Nuclear repulsion energy = 0.455223547858 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1709 + 2 -0.0790 + 3 0.0098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.709484D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701795 1 H s 2 0.702443 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.901930D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998400 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.827447D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709357 1 H s 2 -0.712526 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.086640602757 0.000000000000 0.000000000000 + 0.000000000000 62.086640602757 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000970 5.300289 0.000000 + + 2 2 0 0 -1.963281 -0.648641 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963281 -0.648641 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.788103 -29.284259 61.604585 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.732287 0.000000 0.000000 0.027709 + 2 H 0.000000 0.000000 -0.384620 0.000000 0.000000 -0.027310 + 3 H 0.000000 0.000000 -5.347667 0.000000 0.000000 -0.000399 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1085188511229451 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1011246041 4.69D-04 3.39D-04 14.0 + 2 -1.1011246927 1.81D-06 1.47D-06 14.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101124692689 + One-electron energy = -2.326478357734 + Two-electron energy = 0.766686103044 + Nuclear repulsion energy = 0.458667562001 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1660 + 2 -0.0785 + 3 0.0056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.659760D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701840 1 H s 2 0.702988 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.851711D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997187 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.634688D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712444 2 H s 1 0.706952 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.739399753959 0.000000000000 0.000000000000 + 0.000000000000 62.739399753959 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001033 5.188112 0.000000 + + 2 2 0 0 -1.960372 -0.648105 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960372 -0.648105 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.834417 -28.511688 62.252276 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.843033 0.000000 0.000000 0.023016 + 2 H 0.000000 0.000000 -0.571972 0.000000 0.000000 -0.022295 + 3 H 0.000000 0.000000 -5.271061 0.000000 0.000000 -0.000721 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1011246926891547 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0952082819 5.31D-04 3.80D-04 14.0 + 2 -1.0952085327 2.54D-06 2.14D-06 14.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095208532712 + One-electron energy = -2.337268160835 + Two-electron energy = 0.777499671601 + Nuclear repulsion energy = 0.464559956522 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1627 + 2 -0.0778 + 3 0.0032 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.627002D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700706 1 H s 2 0.702793 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.781617D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994965 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.150510D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713470 2 H s 1 0.703921 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.395479111787 0.000000000000 0.000000000000 + 0.000000000000 63.395479111787 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000341 5.043206 0.000000 + + 2 2 0 0 -1.958831 -0.647302 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958831 -0.647302 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880474 -27.742222 62.903261 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.949241 0.000000 0.000000 0.019228 + 2 H 0.000000 0.000000 -0.759551 0.000000 0.000000 -0.017863 + 3 H 0.000000 0.000000 -5.189689 0.000000 0.000000 -0.001365 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0952085327118142 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0906728201 6.41D-04 4.53D-04 14.1 + 2 -1.0906732395 3.16D-06 2.94D-06 14.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090673239480 + One-electron energy = -2.355442646989 + Two-electron energy = 0.791471218564 + Nuclear repulsion energy = 0.473298188945 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1616 + 2 -0.0769 + 3 0.0030 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.616474D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701617 2 H s 1 0.697615 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.687460D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990593 3 H s 1 -0.156429 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.038197D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716089 2 H s 1 0.699198 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.016651643493 0.000000000000 0.000000000000 + 0.000000000000 64.016651643493 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002332 4.835941 0.000000 + + 2 2 0 0 -1.958930 -0.646142 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958930 -0.646142 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929437 -27.006809 63.519611 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.049176 0.000000 0.000000 0.016190 + 2 H 0.000000 0.000000 -0.947233 0.000000 0.000000 -0.013418 + 3 H 0.000000 0.000000 -5.101944 0.000000 0.000000 -0.002771 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0906732394801382 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0877651609 8.50D-04 6.09D-04 14.1 + 2 -1.0877661452 5.12D-06 3.88D-06 14.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087766145169 + One-electron energy = -2.384110969867 + Two-electron energy = 0.810650855851 + Nuclear repulsion energy = 0.485693968847 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1645 + 2 -0.0758 + 3 0.0073 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.645018D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698735 2 H s 1 0.689991 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.575156D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.980428 3 H s 1 -0.219082 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.284419D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721495 2 H s 1 0.689872 1 H s + 3 0.190988 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.505506394288 0.000000000000 0.000000000000 + 0.000000000000 64.505506394288 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009638 4.479706 0.000000 + + 2 2 0 0 -1.961776 -0.644560 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961776 -0.644560 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981839 -26.396680 64.004670 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.138357 0.000000 0.000000 0.013738 + 2 H 0.000000 0.000000 -1.134555 0.000000 0.000000 -0.007335 + 3 H 0.000000 0.000000 -5.003802 0.000000 0.000000 -0.006403 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0877661451687353 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2770657583 7.21D-05 5.31D-05 14.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.277065758287 + One-electron energy = -2.525974956691 + Two-electron energy = 0.741974803359 + Nuclear repulsion energy = 0.506934395044 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2873 + 2 -0.0801 + 3 0.1305 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.872897D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.660726 2 H s 3 0.660725 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014921D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.304679D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.764864 2 H s 3 -0.764856 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.550583150058 0.000000000000 0.000000000000 + 0.000000000000 63.550583150058 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.151534 0.000000 + + 2 2 0 0 -2.038518 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038518 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382769 -38.492161 63.057161 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.151644 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.301975 0.000000 0.000000 0.121560 + 3 H 0.000000 0.000000 -4.849670 0.000000 0.000000 -0.121562 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2770657582873191 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3213148270 4.94D-05 4.08D-05 14.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.321314826974 + One-electron energy = -2.611556081583 + Two-electron energy = 0.755090000704 + Nuclear repulsion energy = 0.535151253905 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3170 + 2 -0.0802 + 3 0.1690 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.169540D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.647734 2 H s 3 0.647733 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016881D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.689637D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.786513 2 H s 3 -0.786508 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.355285099522 0.000000000000 0.000000000000 + 0.000000000000 62.355285099522 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.149190 0.000000 + + 2 2 0 0 -2.049913 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049913 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375397 -38.462794 61.871143 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.149255 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.469769 0.000000 0.000000 0.140171 + 3 H 0.000000 0.000000 -4.679486 0.000000 0.000000 -0.140172 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3213148269743824 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3940101320 6.00D-05 5.37D-05 14.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.394010131992 + One-electron energy = -2.763106684067 + Two-electron energy = 0.780638655310 + Nuclear repulsion energy = 0.588457896765 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3672 + 2 -0.0801 + 3 0.2427 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.671933D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.625612 2 H s 3 0.625612 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014161D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.426837D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.831889 2 H s 3 -0.831886 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.600120163642 0.000000000000 0.000000000000 + 0.000000000000 60.600120163642 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.131816 -0.000000 + + 2 2 0 0 -2.060117 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060117 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405752 -38.249030 60.129606 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131847 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.700221 0.000000 0.000000 0.162372 + 3 H 0.000000 0.000000 -4.431626 0.000000 0.000000 -0.162372 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3940101319919818 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4539586004 9.92D-05 8.81D-05 14.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.453958600417 + One-electron energy = -2.901991431990 + Two-electron energy = 0.805222478843 + Nuclear repulsion energy = 0.642810352730 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4121 + 2 -0.0801 + 3 0.3181 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.120889D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606366 2 H s 3 0.606366 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006659D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.180555D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.883799 2 H s 3 -0.883797 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.589665832941 0.000000000000 0.000000000000 + 0.000000000000 59.589665832941 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.127129 -0.000000 + + 2 2 0 0 -2.060583 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060583 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.460773 -38.191396 59.126997 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.127144 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.877369 0.000000 0.000000 0.169522 + 3 H 0.000000 0.000000 -4.249775 0.000000 0.000000 -0.169522 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4539586004168290 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5127576132 5.12D-05 4.69D-05 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.512757613236 + One-electron energy = -3.062299265905 + Two-electron energy = 0.834028932129 + Nuclear repulsion energy = 0.715512720540 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4635 + 2 -0.0800 + 3 0.4150 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.634944D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585778 2 H s 3 0.585778 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995014D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.149800D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.959719 2 H s 3 -0.959718 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.847632942691 0.000000000000 0.000000000000 + 0.000000000000 58.847632942691 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.129308 -0.000000 + + 2 2 0 0 -2.053402 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053402 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.539011 -38.218036 58.390726 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129317 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.055220 0.000000 0.000000 0.159293 + 3 H 0.000000 0.000000 -4.074097 0.000000 0.000000 -0.159293 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5127576132362073 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5652764177 2.01D-05 1.87D-05 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.565276417654 + One-electron energy = -3.261047415607 + Two-electron energy = 0.868341646408 + Nuclear repulsion energy = 0.827429351545 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5286 + 2 -0.0798 + 3 0.5529 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.286363D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.563152 2 H s 3 0.563152 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.978887D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.529005D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.086684 2 H s 3 -1.086684 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.529764220131 0.000000000000 0.000000000000 + 0.000000000000 58.529764220131 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.149611 -0.000000 + + 2 2 0 0 -2.037348 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037348 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.640767 -38.467287 58.075325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.149616 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.253630 0.000000 0.000000 0.109942 + 3 H 0.000000 0.000000 -3.895985 0.000000 0.000000 -0.109942 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5652764176540190 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840719020 8.15D-05 8.03D-05 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584071902034 + One-electron energy = -3.432853858455 + Two-electron energy = 0.891075584802 + Nuclear repulsion energy = 0.957706371620 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5919 + 2 -0.0796 + 3 0.7049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.918918D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545441 2 H s 3 0.545441 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961621D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.049426D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.251248 2 H s 3 -1.251248 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.093178936565 0.000000000000 0.000000000000 + 0.000000000000 62.093178936565 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.362140 0.000000 + + 2 2 0 0 -2.019275 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019275 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727745 -41.126364 61.611072 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.362141 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.511814 0.000000 0.000000 -0.004294 + 3 H 0.000000 0.000000 -3.850327 0.000000 0.000000 0.004294 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840719020337142 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840373176 3.95D-05 3.29D-05 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584037317603 + One-electron energy = -3.417672760606 + Two-electron energy = 0.882199605622 + Nuclear repulsion energy = 0.951435837381 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5932 + 2 -0.0796 + 3 0.7083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.931999D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545117 2 H s 3 0.545117 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957080D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.083117D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.255188 2 H s 3 -1.255188 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.942346737151 0.000000000000 0.000000000000 + 0.000000000000 67.942346737151 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.659665 0.000000 + + 2 2 0 0 -2.018899 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018899 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729375 -45.000670 67.414826 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.659666 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.663460 0.000000 0.000000 -0.007709 + 3 H 0.000000 0.000000 -3.996206 0.000000 0.000000 0.007709 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840373176027205 + neb: sum0a,sum0b,sum0,sum0_old= 2.3861435577951579E-002 2.0199761861038740E-002 2.0199761861038740E-002 2.3861435577951579E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 3.8482315822222127E-002 + + neb: Path Energy # 10 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840659991184793 + neb: 3 -1.5840775069554849 + neb: 4 -1.5740324455508690 + neb: 5 -1.5261907031927417 + neb: 6 -1.4685681913238708 + neb: 7 -1.4112517098107289 + neb: 8 -1.3579089783975493 + neb: 9 -1.3102841226487634 + neb: 10 -1.2689521864447217 + neb: 11 -1.2337859620678511 + neb: 12 -1.2042669985921362 + neb: 13 -1.1797046584034105 + neb: 14 -1.1593833230757400 + neb: 15 -1.1426399381032286 + neb: 16 -1.1288880672968684 + neb: 17 -1.1176359882689857 + neb: 18 -1.1085188511229451 + neb: 19 -1.1011246926891547 + neb: 20 -1.0952085327118142 + neb: 21 -1.0906732394801382 + neb: 22 -1.0877661451687353 + neb: 23 -1.2770657582873191 + neb: 24 -1.3213148269743824 + neb: 25 -1.3940101319919818 + neb: 26 -1.4539586004168290 + neb: 27 -1.5127576132362073 + neb: 28 -1.5652764176540190 + neb: 29 -1.5840719020337142 + neb: 30 -1.5840373176027205 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584066 +H 0.000000 0.000000 2.116562 +H 0.000000 0.000000 1.408921 +H 0.000000 0.000000 -3.525483 + 3 +energy= -1.584078 +H 0.000000 0.000000 2.038092 +H 0.000000 0.000000 1.329015 +H 0.000000 0.000000 -3.367107 + 3 +energy= -1.574032 +H 0.000000 0.000000 2.019956 +H 0.000000 0.000000 1.197635 +H 0.000000 0.000000 -3.217592 + 3 +energy= -1.526191 +H 0.000000 0.000000 2.095817 +H 0.000000 0.000000 1.072992 +H 0.000000 0.000000 -3.168809 + 3 +energy= -1.468568 +H 0.000000 0.000000 2.176664 +H 0.000000 0.000000 0.966888 +H 0.000000 0.000000 -3.143552 + 3 +energy= -1.411252 +H 0.000000 0.000000 2.256726 +H 0.000000 0.000000 0.866927 +H 0.000000 0.000000 -3.123653 + 3 +energy= -1.357909 +H 0.000000 0.000000 2.335789 +H 0.000000 0.000000 0.769342 +H 0.000000 0.000000 -3.105131 + 3 +energy= -1.310284 +H 0.000000 0.000000 2.413595 +H 0.000000 0.000000 0.672791 +H 0.000000 0.000000 -3.086386 + 3 +energy= -1.268952 +H 0.000000 0.000000 2.489890 +H 0.000000 0.000000 0.576648 +H 0.000000 0.000000 -3.066538 + 3 +energy= -1.233786 +H 0.000000 0.000000 2.564478 +H 0.000000 0.000000 0.480528 +H 0.000000 0.000000 -3.045006 + 3 +energy= -1.204267 +H 0.000000 0.000000 2.637235 +H 0.000000 0.000000 0.384162 +H 0.000000 0.000000 -3.021398 + 3 +energy= -1.179705 +H 0.000000 0.000000 2.708093 +H 0.000000 0.000000 0.287382 +H 0.000000 0.000000 -2.995476 + 3 +energy= -1.159383 +H 0.000000 0.000000 2.777030 +H 0.000000 0.000000 0.190112 +H 0.000000 0.000000 -2.967142 + 3 +energy= -1.142640 +H 0.000000 0.000000 2.844065 +H 0.000000 0.000000 0.092333 +H 0.000000 0.000000 -2.936398 + 3 +energy= -1.128888 +H 0.000000 0.000000 2.909284 +H 0.000000 0.000000 -0.005954 +H 0.000000 0.000000 -2.903331 + 3 +energy= -1.117636 +H 0.000000 0.000000 2.972728 +H 0.000000 0.000000 -0.104627 +H 0.000000 0.000000 -2.868101 + 3 +energy= -1.108519 +H 0.000000 0.000000 3.033394 +H 0.000000 0.000000 -0.203532 +H 0.000000 0.000000 -2.829862 + 3 +energy= -1.101125 +H 0.000000 0.000000 3.091999 +H 0.000000 0.000000 -0.302675 +H 0.000000 0.000000 -2.789324 + 3 +energy= -1.095209 +H 0.000000 0.000000 3.148201 +H 0.000000 0.000000 -0.401937 +H 0.000000 0.000000 -2.746264 + 3 +energy= -1.090673 +H 0.000000 0.000000 3.201085 +H 0.000000 0.000000 -0.501254 +H 0.000000 0.000000 -2.699831 + 3 +energy= -1.087766 +H 0.000000 0.000000 3.248277 +H 0.000000 0.000000 -0.600380 +H 0.000000 0.000000 -2.647897 + 3 +energy= -1.277066 +H 0.000000 0.000000 3.255309 +H 0.000000 0.000000 -0.688975 +H 0.000000 0.000000 -2.566334 + 3 +energy= -1.321315 +H 0.000000 0.000000 3.254044 +H 0.000000 0.000000 -0.777768 +H 0.000000 0.000000 -2.476276 + 3 +energy= -1.394010 +H 0.000000 0.000000 3.244832 +H 0.000000 0.000000 -0.899718 +H 0.000000 0.000000 -2.345115 + 3 +energy= -1.453959 +H 0.000000 0.000000 3.242344 +H 0.000000 0.000000 -0.993461 +H 0.000000 0.000000 -2.248883 + 3 +energy= -1.512758 +H 0.000000 0.000000 3.243494 +H 0.000000 0.000000 -1.087575 +H 0.000000 0.000000 -2.155919 + 3 +energy= -1.565276 +H 0.000000 0.000000 3.254235 +H 0.000000 0.000000 -1.192569 +H 0.000000 0.000000 -2.061666 + 3 +energy= -1.584072 +H 0.000000 0.000000 3.366699 +H 0.000000 0.000000 -1.329194 +H 0.000000 0.000000 -2.037505 + 3 +energy= -1.584037 +H 0.000000 0.000000 3.524142 +H 0.000000 0.000000 -1.409442 +H 0.000000 0.000000 -2.114700 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 10 -1.370880 -1.142640 -1.584078 -1.087766 0.03848 0.00851 0.01135 0.04996 14.4 + + + it,converged= 10 F + neb: iteration # 11 + neb: using fixed point + neb: ||,= 6.6207370496599985E-002 0.27501334080921352 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840720700 4.11D-05 3.88D-05 14.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584072070016 + One-electron energy = -3.413865060464 + Two-electron energy = 0.881611793878 + Nuclear repulsion energy = 0.948181196570 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5919 + 2 -0.0796 + 3 0.7049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.918829D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545443 1 H s 2 0.545443 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957282D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.049194D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.251221 1 H s 2 -1.251221 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.955002175764 0.000000000000 0.000000000000 + 0.000000000000 67.955002175764 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.659906 -0.000000 + + 2 2 0 0 -2.019278 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019278 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727735 -45.003871 67.427383 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.999229 0.000000 0.000000 -0.004271 + 2 H 0.000000 0.000000 2.660677 0.000000 0.000000 0.004271 + 3 H 0.000000 0.000000 -6.659906 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840720700155715 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840764358 8.81D-05 8.65D-05 14.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584076435831 + One-electron energy = -3.432648602741 + Two-electron energy = 0.891231380389 + Nuclear repulsion energy = 0.957340786522 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.916325D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545506 1 H s 2 0.545506 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961798D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.042759D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250470 1 H s 2 -1.250470 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.938844961321 0.000000000000 0.000000000000 + 0.000000000000 61.938844961321 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.354032 -0.000000 + + 2 2 0 0 -2.019350 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019350 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727421 -41.023251 61.457937 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.846846 0.000000 0.000000 -0.003623 + 2 H 0.000000 0.000000 2.507187 0.000000 0.000000 0.003623 + 3 H 0.000000 0.000000 -6.354033 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840764358305519 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5784575818 9.45D-05 9.12D-05 14.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578457581843 + One-electron energy = -3.355823452396 + Two-electron energy = 0.886923206560 + Nuclear repulsion energy = 0.890442663993 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5575 + 2 -0.0798 + 3 0.6197 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.574615D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.554575 1 H s 2 0.554575 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.975130D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.196722D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.155832 1 H s 2 -1.155832 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.108553013496 0.000000000000 0.000000000000 + 0.000000000000 56.108553013496 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.030573 -0.000000 + + 2 2 0 0 -2.029190 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029190 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.682328 -37.017382 55.672912 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.763991 0.000000 0.000000 0.068815 + 2 H 0.000000 0.000000 2.266587 0.000000 0.000000 -0.068815 + 3 H 0.000000 0.000000 -6.030578 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5784575818431670 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5318181517 1.65D-04 1.48D-04 14.8 + 2 -1.5318181435 1.43D-06 1.28D-06 14.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.531818143488 + One-electron energy = -3.139235162570 + Two-electron energy = 0.852520715484 + Nuclear repulsion energy = 0.754896303599 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4835 + 2 -0.0800 + 3 0.4555 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.834624D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.578381 1 H s 2 0.578381 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996707D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.554783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994701 1 H s 2 -0.994703 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.003889105256 0.000000000000 0.000000000000 + 0.000000000000 55.003889105256 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 5.931831 -0.000000 + + 2 2 0 0 -2.049050 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049050 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.570761 -35.836296 54.576825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.913716 0.000000 0.000000 0.149168 + 2 H 0.000000 0.000000 2.018130 0.000000 0.000000 -0.149168 + 3 H 0.000000 0.000000 -5.931846 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5318181434880425 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4734541456 2.07D-04 1.77D-04 14.8 + 2 -1.4734541615 1.46D-06 1.24D-06 14.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.473454161485 + One-electron energy = -2.970038623605 + Two-electron energy = 0.823324792339 + Nuclear repulsion energy = 0.673259669781 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4280 + 2 -0.0801 + 3 0.3469 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.279789D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.599798 1 H s 2 0.599798 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.013044D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.468505D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.905225 1 H s 2 -0.905229 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.965764985407 0.000000000000 0.000000000000 + 0.000000000000 54.965764985407 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.887326 -0.000000 + + 2 2 0 0 -2.059112 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059112 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.483872 -35.310477 54.538997 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.072283 0.000000 0.000000 0.168618 + 2 H 0.000000 0.000000 1.815076 0.000000 0.000000 -0.168618 + 3 H 0.000000 0.000000 -5.887360 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4734541614847443 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4154729266 1.34D-04 1.10D-04 14.8 + 2 -1.4154729341 6.63D-07 5.26D-07 14.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.415472934074 + One-electron energy = -2.832683003280 + Two-electron energy = 0.799821945251 + Nuclear repulsion energy = 0.617388123955 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3827 + 2 -0.0802 + 3 0.2678 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.827467D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.618853 1 H s 2 0.618854 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024706D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.677811D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.848520 1 H s 2 -0.848527 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.199680336683 0.000000000000 0.000000000000 + 0.000000000000 55.199680336683 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.853063 -0.000000 + + 2 2 0 0 -2.061124 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061124 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.422604 -34.908581 54.771097 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.227024 0.000000 0.000000 0.166368 + 2 H 0.000000 0.000000 1.626107 0.000000 0.000000 -0.166367 + 3 H 0.000000 0.000000 -5.853131 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4154729340741401 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3614993578 1.60D-04 1.26D-04 14.9 + 2 -1.3614993695 5.55D-07 3.67D-07 14.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.361499369513 + One-electron energy = -2.719086366971 + Two-electron energy = 0.781365963146 + Nuclear repulsion energy = 0.576221034313 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3444 + 2 -0.0803 + 3 0.2078 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.443701D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.635633 1 H s 2 0.635634 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031930D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.078251D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.809782 1 H s 2 -0.809794 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.575458593052 0.000000000000 0.000000000000 + 0.000000000000 55.575458593052 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.821191 -0.000000 + + 2 2 0 0 -2.056854 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056854 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386611 -34.537200 55.143957 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.379036 0.000000 0.000000 0.153915 + 2 H 0.000000 0.000000 1.442288 0.000000 0.000000 -0.153914 + 3 H 0.000000 0.000000 -5.821324 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3614993695133246 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3132833931 1.90D-04 1.44D-04 14.9 + 2 -1.3132834109 4.90D-07 4.68D-07 14.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.313283410893 + One-electron energy = -2.625440550755 + Two-electron energy = 0.767354855491 + Nuclear repulsion energy = 0.544802284371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3115 + 2 -0.0803 + 3 0.1617 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.115468D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.650113 1 H s 2 0.650115 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034934D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.616857D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.782290 1 H s 2 -0.782311 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.043362545721 0.000000000000 0.000000000000 + 0.000000000000 56.043362545721 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000034 5.788783 -0.000000 + + 2 2 0 0 -2.048146 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048146 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374987 -34.162267 55.608228 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.528350 0.000000 0.000000 0.137045 + 2 H 0.000000 0.000000 1.260686 0.000000 0.000000 -0.137043 + 3 H 0.000000 0.000000 -5.789036 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3132834108928384 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2714199327 2.23D-04 1.65D-04 14.9 + 2 -1.2714199591 1.68D-07 1.04D-07 14.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.271419959051 + One-electron energy = -2.548938275255 + Two-electron energy = 0.757133005997 + Nuclear repulsion energy = 0.520385310208 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2835 + 2 -0.0803 + 3 0.1258 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.835282D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.662347 1 H s 2 0.662353 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034072D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.258485D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.762330 1 H s 2 -0.762368 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.574891851113 0.000000000000 0.000000000000 + 0.000000000000 56.574891851113 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000041 5.754224 -0.000000 + + 2 2 0 0 -2.036788 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036788 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385446 -33.765812 56.135631 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.674679 0.000000 0.000000 0.118954 + 2 H 0.000000 0.000000 1.080020 0.000000 0.000000 -0.118949 + 3 H 0.000000 0.000000 -5.754699 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2714199590505704 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2357911066 2.58D-04 1.86D-04 15.0 + 2 -1.2357911089 4.34D-07 2.95D-07 15.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.235791108884 + One-electron energy = -2.487144241869 + Two-electron energy = 0.750083556410 + Nuclear repulsion energy = 0.501269576575 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2597 + 2 -0.0803 + 3 0.0978 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.597136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.672479 1 H s 2 0.672490 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029788D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999967 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.778713D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.747632 1 H s 2 -0.747699 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.150673239226 0.000000000000 0.000000000000 + 0.000000000000 57.150673239226 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.716385 -0.000000 + + 2 2 0 0 -2.024299 -0.649506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024299 -0.649506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.414506 -33.336292 56.706941 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.817749 0.000000 0.000000 0.101446 + 2 H 0.000000 0.000000 0.899516 0.000000 0.000000 -0.101438 + 3 H 0.000000 0.000000 -5.717264 0.000000 0.000000 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2357911088842768 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2058779200 2.95D-04 2.09D-04 15.0 + 2 -1.2058779329 2.46D-06 2.37D-06 15.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.205877932944 + One-electron energy = -2.437911909830 + Two-electron energy = 0.745690248669 + Nuclear repulsion energy = 0.486343728217 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2395 + 2 -0.0802 + 3 0.0756 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.395476D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680702 1 H s 2 0.680725 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022500D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999941 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.563742D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736722 1 H s 2 -0.736839 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.757172006907 0.000000000000 0.000000000000 + 0.000000000000 57.757172006907 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.674380 -0.000000 + + 2 2 0 0 -2.011828 -0.649489 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011828 -0.649489 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.457765 -32.865972 57.308731 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.957373 0.000000 0.000000 0.085504 + 2 H 0.000000 0.000000 0.718611 0.000000 0.000000 -0.085489 + 3 H 0.000000 0.000000 -5.675983 0.000000 0.000000 -0.000016 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2058779329442584 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1809839500 3.31D-04 2.38D-04 15.0 + 2 -1.1809839758 4.96D-06 4.89D-06 15.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.180983975772 + One-electron energy = -2.399393218726 + Two-electron energy = 0.743547071701 + Nuclear repulsion energy = 0.474862171253 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2225 + 2 -0.0801 + 3 0.0580 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.225177D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687237 1 H s 2 0.687278 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012518D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999897 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.801187D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728594 1 H s 2 -0.728800 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.385734224736 0.000000000000 0.000000000000 + 0.000000000000 58.385734224736 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 5.627469 -0.000000 + + 2 2 0 0 -2.000159 -0.649461 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.000159 -0.649461 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.510520 -32.350402 57.932413 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.093441 0.000000 0.000000 0.071530 + 2 H 0.000000 0.000000 0.536922 0.000000 0.000000 -0.071503 + 3 H 0.000000 0.000000 -5.630363 0.000000 0.000000 -0.000027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1809839757715248 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1603861876 3.67D-04 2.67D-04 15.1 + 2 -1.1603862277 6.75D-07 5.09D-07 15.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.160386227720 + One-electron energy = -2.370053677800 + Two-electron energy = 0.743348572221 + Nuclear repulsion energy = 0.466318877859 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2082 + 2 -0.0800 + 3 0.0439 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.081735D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692311 1 H s 2 0.692380 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.999904D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999818 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.388014D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722524 1 H s 2 -0.722889 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.031903893194 0.000000000000 0.000000000000 + 0.000000000000 59.031903893194 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000065 5.574973 -0.000000 + + 2 2 0 0 -1.989767 -0.649411 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.989767 -0.649411 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.568353 -31.788203 58.573566 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.225905 0.000000 0.000000 0.059547 + 2 H 0.000000 0.000000 0.354238 0.000000 0.000000 -0.059500 + 3 H 0.000000 0.000000 -5.580143 0.000000 0.000000 -0.000047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1603862277195889 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1434146173 4.00D-04 2.93D-04 15.1 + 2 -1.1434146694 5.22D-07 3.83D-07 15.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.143414669449 + One-electron energy = -2.348669349923 + Two-electron energy = 0.744883487620 + Nuclear repulsion energy = 0.460371192854 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1961 + 2 -0.0798 + 3 0.0325 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.961372D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696135 1 H s 2 0.696259 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.984111D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999683 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.248366D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717973 1 H s 2 -0.718609 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.694735526237 0.000000000000 0.000000000000 + 0.000000000000 59.694735526237 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000195 5.516105 -0.000000 + + 2 2 0 0 -1.980885 -0.649328 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980885 -0.649328 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627093 -31.180750 59.231251 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.354783 0.000000 0.000000 0.049392 + 2 H 0.000000 0.000000 0.170477 0.000000 0.000000 -0.049311 + 3 H 0.000000 0.000000 -5.525259 0.000000 0.000000 -0.000081 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1434146694489677 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1294775715 4.32D-04 3.16D-04 15.2 + 2 -1.1294776400 7.62D-07 5.74D-07 15.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.129477639955 + One-electron energy = -2.334299783579 + Two-electron energy = 0.748029533290 + Nuclear repulsion energy = 0.456792610333 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1861 + 2 -0.0796 + 3 0.0233 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.861016D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698897 1 H s 2 0.699116 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963969D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999450 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.327237D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714504 1 H s 2 -0.715606 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.376794248795 0.000000000000 0.000000000000 + 0.000000000000 60.376794248795 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000399 5.449739 -0.000000 + + 2 2 0 0 -1.973571 -0.649190 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973571 -0.649190 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.684002 -30.532157 59.908014 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.480203 0.000000 0.000000 0.040852 + 2 H 0.000000 0.000000 -0.014384 0.000000 0.000000 -0.040715 + 3 H 0.000000 0.000000 -5.465819 0.000000 0.000000 -0.000138 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1294776399554711 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1180812517 4.60D-04 3.37D-04 15.2 + 2 -1.1180813361 1.05D-06 8.24D-07 15.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.118081336076 + One-electron energy = -2.326288865190 + Two-electron energy = 0.752753421357 + Nuclear repulsion energy = 0.455454107757 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1778 + 2 -0.0794 + 3 0.0159 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.778416D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700734 1 H s 2 0.701116 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937348D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999048 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.587618D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711748 1 H s 2 -0.713650 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.081187715304 0.000000000000 0.000000000000 + 0.000000000000 61.081187715304 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000671 5.374049 -0.000000 + + 2 2 0 0 -1.967787 -0.648968 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967787 -0.648968 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.737440 -29.849683 60.606938 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.602170 0.000000 0.000000 0.033739 + 2 H 0.000000 0.000000 -0.200078 0.000000 0.000000 -0.033503 + 3 H 0.000000 0.000000 -5.402092 0.000000 0.000000 -0.000236 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1180813360755373 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1088673324 5.01D-04 3.66D-04 15.2 + 2 -1.1088674440 1.50D-06 1.21D-06 15.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108867444048 + One-electron energy = -2.324661297044 + Two-electron energy = 0.759286819323 + Nuclear repulsion energy = 0.456507033673 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1713 + 2 -0.0790 + 3 0.0101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.712631D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701692 1 H s 2 0.702360 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.900898D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998346 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.012617D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709356 1 H s 2 -0.712637 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.756924654745 0.000000000000 0.000000000000 + 0.000000000000 61.756924654745 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000934 5.283074 0.000000 + + 2 2 0 0 -1.963483 -0.648614 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963483 -0.648614 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.786843 -29.117365 61.277429 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.718278 0.000000 0.000000 0.027920 + 2 H 0.000000 0.000000 -0.386351 0.000000 0.000000 -0.027508 + 3 H 0.000000 0.000000 -5.331928 0.000000 0.000000 -0.000411 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1088674440478399 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1014033271 5.50D-04 3.98D-04 15.3 + 2 -1.1014034786 2.15D-06 1.78D-06 15.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101403478592 + One-electron energy = -2.328990765614 + Two-electron energy = 0.767734157541 + Nuclear repulsion energy = 0.459853129480 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1663 + 2 -0.0785 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.662611D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701729 1 H s 2 0.702910 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.849920D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997104 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.914281D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712561 2 H s 1 0.706903 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.442661027952 0.000000000000 0.000000000000 + 0.000000000000 62.442661027952 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000965 5.171944 0.000000 + + 2 2 0 0 -1.960542 -0.648070 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960542 -0.648070 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.833656 -28.367014 61.957841 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.830267 0.000000 0.000000 0.023177 + 2 H 0.000000 0.000000 -0.573146 0.000000 0.000000 -0.022435 + 3 H 0.000000 0.000000 -5.257121 0.000000 0.000000 -0.000742 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1014034785920424 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0954470662 6.25D-04 4.46D-04 15.3 + 2 -1.0954474147 2.98D-06 2.58D-06 15.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095447414693 + One-electron energy = -2.339686029807 + Two-electron energy = 0.778540467859 + Nuclear repulsion energy = 0.465698147255 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1630 + 2 -0.0778 + 3 0.0034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.629893D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700562 1 H s 2 0.702706 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.779044D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994828 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.446739D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713613 2 H s 1 0.703810 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.118884515738 0.000000000000 0.000000000000 + 0.000000000000 63.118884515738 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000209 5.026943 0.000000 + + 2 2 0 0 -1.958994 -0.647258 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958994 -0.647258 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880171 -27.614019 62.628814 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.937167 0.000000 0.000000 0.019355 + 2 H 0.000000 0.000000 -0.760203 0.000000 0.000000 -0.017951 + 3 H 0.000000 0.000000 -5.176964 0.000000 0.000000 -0.001404 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0954474146929409 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0909026838 7.52D-04 5.32D-04 15.3 + 2 -1.0909032646 3.68D-06 3.53D-06 15.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090903264585 + One-electron energy = -2.357943689771 + Two-electron energy = 0.792583154974 + Nuclear repulsion energy = 0.474457270212 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1620 + 2 -0.0768 + 3 0.0034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619919D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701501 2 H s 1 0.697387 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.684207D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990337 3 H s 1 -0.158423 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.408602D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716291 2 H s 1 0.698976 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.743480705290 0.000000000000 0.000000000000 + 0.000000000000 63.743480705290 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002593 4.817452 0.000000 + + 2 2 0 0 -1.959120 -0.646085 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959120 -0.646085 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929531 -26.889334 63.248561 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.037048 0.000000 0.000000 0.016295 + 2 H 0.000000 0.000000 -0.947335 0.000000 0.000000 -0.013440 + 3 H 0.000000 0.000000 -5.089712 0.000000 0.000000 -0.002855 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0909032645848455 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0880434193 9.92D-04 7.11D-04 15.4 + 2 -1.0880447819 7.33D-06 5.92D-06 15.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088044781931 + One-electron energy = -2.387053526360 + Two-electron energy = 0.812017344234 + Nuclear repulsion energy = 0.486991400195 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1650 + 2 -0.0757 + 3 0.0079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.650421D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698536 2 H s 1 0.689486 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.572158D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.979788 3 H s 1 -0.222310 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.885034D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721836 2 H s 1 0.689343 1 H s + 3 0.193774 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.204735243905 0.000000000000 0.000000000000 + 0.000000000000 64.204735243905 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.010170 4.452446 0.000000 + + 2 2 0 0 -1.962091 -0.644490 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962091 -0.644490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981850 -26.285425 63.706234 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.124666 0.000000 0.000000 0.013835 + 2 H 0.000000 0.000000 -1.133740 0.000000 0.000000 -0.007197 + 3 H 0.000000 0.000000 -4.990926 0.000000 0.000000 -0.006638 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0880447819305807 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2782000783 1.13D-04 8.35D-05 15.4 + 2 -1.2782000849 7.67D-08 6.64D-08 15.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278200084855 + One-electron energy = -2.529251547740 + Two-electron energy = 0.742852048897 + Nuclear repulsion energy = 0.508199413989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2880 + 2 -0.0802 + 3 0.1314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.880474D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.660397 2 H s 3 0.660396 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015652D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.314074D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.765375 2 H s 3 -0.765366 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.249757427141 0.000000000000 0.000000000000 + 0.000000000000 63.249757427141 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.137121 0.000000 + + 2 2 0 0 -2.038860 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038860 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382262 -38.315150 62.758671 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.137241 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.299428 0.000000 0.000000 0.122077 + 3 H 0.000000 0.000000 -4.837812 0.000000 0.000000 -0.122079 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2782000848545003 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3235777639 7.08D-05 5.86D-05 15.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.323577763882 + One-electron energy = -2.617070690126 + Two-electron energy = 0.756316438509 + Nuclear repulsion energy = 0.537176487735 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3185 + 2 -0.0802 + 3 0.1710 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.184819D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.647061 2 H s 3 0.647060 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017487D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.710445D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.787724 2 H s 3 -0.787719 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.051375190090 0.000000000000 0.000000000000 + 0.000000000000 62.051375190090 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.135622 0.000000 + + 2 2 0 0 -2.050390 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050390 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375621 -38.296114 61.569593 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.135687 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.471033 0.000000 0.000000 0.141031 + 3 H 0.000000 0.000000 -4.664654 0.000000 0.000000 -0.141031 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3235777638822008 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3952808522 7.58D-05 6.69D-05 15.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.395280852179 + One-electron energy = -2.766607910912 + Two-electron energy = 0.781479319650 + Nuclear repulsion energy = 0.589847739083 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3681 + 2 -0.0801 + 3 0.2441 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.681018D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.625215 2 H s 3 0.625215 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014455D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.441197D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832824 2 H s 3 -0.832821 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.399260399671 0.000000000000 0.000000000000 + 0.000000000000 60.399260399671 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.122134 0.000000 + + 2 2 0 0 -2.060202 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060202 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406661 -38.130381 59.930306 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.122164 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.699289 0.000000 0.000000 0.162646 + 3 H 0.000000 0.000000 -4.422875 0.000000 0.000000 -0.162647 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3952808521791482 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4564743673 1.04D-04 9.32D-05 15.5 + 2 -1.4564743714 5.57D-07 5.00D-07 15.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.456474371406 + One-electron energy = -2.908841260692 + Two-electron energy = 0.806643997187 + Nuclear repulsion energy = 0.645722892099 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4141 + 2 -0.0801 + 3 0.3216 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.140928D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605530 2 H s 3 0.605529 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006577D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.216271D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.886407 2 H s 3 -0.886405 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.402743609349 0.000000000000 0.000000000000 + 0.000000000000 59.402743609349 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.118940 0.000000 + + 2 2 0 0 -2.060440 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060440 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.463607 -38.091142 58.941526 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.118958 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.880697 0.000000 0.000000 0.169513 + 3 H 0.000000 0.000000 -4.238261 0.000000 0.000000 -0.169513 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4564743714056734 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5154844289 5.90D-05 5.47D-05 15.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.515484428877 + One-electron energy = -3.071547536663 + Two-electron energy = 0.835942518224 + Nuclear repulsion energy = 0.720120589562 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4662 + 2 -0.0799 + 3 0.4204 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.662064D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.584751 2 H s 3 0.584751 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994724D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.203894D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.964279 2 H s 3 -0.964279 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.610714675610 0.000000000000 0.000000000000 + 0.000000000000 58.610714675610 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.118392 0.000000 + + 2 2 0 0 -2.052851 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052851 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.543319 -38.084341 58.155647 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.118401 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.058352 0.000000 0.000000 0.158138 + 3 H 0.000000 0.000000 -4.060050 0.000000 0.000000 -0.158138 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5154844288771714 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5677065945 3.74D-05 3.55D-05 15.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.567706594492 + One-electron energy = -3.275591968026 + Two-electron energy = 0.871267947417 + Nuclear repulsion energy = 0.836617426117 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5330 + 2 -0.0798 + 3 0.5627 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.329848D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.561802 2 H s 3 0.561802 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.978383D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.627277D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.096556 2 H s 3 -1.096556 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.120587730811 0.000000000000 0.000000000000 + 0.000000000000 58.120587730811 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.129573 -0.000000 + + 2 2 0 0 -2.036138 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036138 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.647224 -38.221238 57.669325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129578 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.254931 0.000000 0.000000 0.104685 + 3 H 0.000000 0.000000 -3.874647 0.000000 0.000000 -0.104685 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5677065944917381 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840443155 8.47D-05 8.33D-05 15.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584044315538 + One-electron energy = -3.436343528995 + Two-electron energy = 0.891726816152 + Nuclear repulsion energy = 0.960572397305 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5930 + 2 -0.0796 + 3 0.7078 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.929860D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545170 2 H s 3 0.545170 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961507D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.077602D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.254542 2 H s 3 -1.254542 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.988774141110 0.000000000000 0.000000000000 + 0.000000000000 61.988774141110 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.357048 0.000000 + + 2 2 0 0 -2.018961 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018961 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729108 -41.061600 61.507478 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357049 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.511681 0.000000 0.000000 -0.007147 + 3 H 0.000000 0.000000 -3.845369 0.000000 0.000000 0.007147 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840443155378281 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840334965 4.00D-05 3.37D-05 15.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584033496451 + One-electron energy = -3.418108998976 + Two-electron energy = 0.882307152964 + Nuclear repulsion energy = 0.951768349560 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5933 + 2 -0.0796 + 3 0.7086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.933104D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545089 2 H s 3 0.545089 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957089D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.085968D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.255522 2 H s 3 -1.255522 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.902605428842 0.000000000000 0.000000000000 + 0.000000000000 67.902605428842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.657724 0.000000 + + 2 2 0 0 -2.018868 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018868 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729512 -44.974814 67.375393 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.657724 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.662732 0.000000 0.000000 -0.008000 + 3 H 0.000000 0.000000 -3.994992 0.000000 0.000000 0.008000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840334964513314 + neb: sum0a,sum0b,sum0,sum0_old= 2.0199761861038740E-002 1.7768575260216784E-002 1.7768575260216784E-002 2.0199761861038740E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 30 3.8392817005269822E-002 + + neb: Path Energy # 11 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840720700155715 + neb: 3 -1.5840764358305519 + neb: 4 -1.5784575818431670 + neb: 5 -1.5318181434880425 + neb: 6 -1.4734541614847443 + neb: 7 -1.4154729340741401 + neb: 8 -1.3614993695133246 + neb: 9 -1.3132834108928384 + neb: 10 -1.2714199590505704 + neb: 11 -1.2357911088842768 + neb: 12 -1.2058779329442584 + neb: 13 -1.1809839757715248 + neb: 14 -1.1603862277195889 + neb: 15 -1.1434146694489677 + neb: 16 -1.1294776399554711 + neb: 17 -1.1180813360755373 + neb: 18 -1.1088674440478399 + neb: 19 -1.1014034785920424 + neb: 20 -1.0954474146929409 + neb: 21 -1.0909032645848455 + neb: 22 -1.0880447819305807 + neb: 23 -1.2782000848545003 + neb: 24 -1.3235777638822008 + neb: 25 -1.3952808521791482 + neb: 26 -1.4564743714056734 + neb: 27 -1.5154844288771714 + neb: 28 -1.5677065944917381 + neb: 29 -1.5840443155378281 + neb: 30 -1.5840334964513314 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584072 +H 0.000000 0.000000 2.116300 +H 0.000000 0.000000 1.407969 +H 0.000000 0.000000 -3.524269 + 3 +energy= -1.584076 +H 0.000000 0.000000 2.035662 +H 0.000000 0.000000 1.326746 +H 0.000000 0.000000 -3.362408 + 3 +energy= -1.578458 +H 0.000000 0.000000 1.991818 +H 0.000000 0.000000 1.199425 +H 0.000000 0.000000 -3.191243 + 3 +energy= -1.531818 +H 0.000000 0.000000 2.071049 +H 0.000000 0.000000 1.067948 +H 0.000000 0.000000 -3.138997 + 3 +energy= -1.473454 +H 0.000000 0.000000 2.154959 +H 0.000000 0.000000 0.960497 +H 0.000000 0.000000 -3.115455 + 3 +energy= -1.415473 +H 0.000000 0.000000 2.236844 +H 0.000000 0.000000 0.860499 +H 0.000000 0.000000 -3.097342 + 3 +energy= -1.361499 +H 0.000000 0.000000 2.317285 +H 0.000000 0.000000 0.763226 +H 0.000000 0.000000 -3.080511 + 3 +energy= -1.313283 +H 0.000000 0.000000 2.396299 +H 0.000000 0.000000 0.667126 +H 0.000000 0.000000 -3.063425 + 3 +energy= -1.271420 +H 0.000000 0.000000 2.473733 +H 0.000000 0.000000 0.571522 +H 0.000000 0.000000 -3.045254 + 3 +energy= -1.235791 +H 0.000000 0.000000 2.549442 +H 0.000000 0.000000 0.476003 +H 0.000000 0.000000 -3.025445 + 3 +energy= -1.205878 +H 0.000000 0.000000 2.623328 +H 0.000000 0.000000 0.380272 +H 0.000000 0.000000 -3.003600 + 3 +energy= -1.180984 +H 0.000000 0.000000 2.695332 +H 0.000000 0.000000 0.284127 +H 0.000000 0.000000 -2.979459 + 3 +energy= -1.160386 +H 0.000000 0.000000 2.765429 +H 0.000000 0.000000 0.187455 +H 0.000000 0.000000 -2.952883 + 3 +energy= -1.143415 +H 0.000000 0.000000 2.833628 +H 0.000000 0.000000 0.090212 +H 0.000000 0.000000 -2.923840 + 3 +energy= -1.129478 +H 0.000000 0.000000 2.899997 +H 0.000000 0.000000 -0.007612 +H 0.000000 0.000000 -2.892386 + 3 +energy= -1.118081 +H 0.000000 0.000000 2.964539 +H 0.000000 0.000000 -0.105877 +H 0.000000 0.000000 -2.858663 + 3 +energy= -1.108867 +H 0.000000 0.000000 3.025981 +H 0.000000 0.000000 -0.204448 +H 0.000000 0.000000 -2.821534 + 3 +energy= -1.101403 +H 0.000000 0.000000 3.085243 +H 0.000000 0.000000 -0.303296 +H 0.000000 0.000000 -2.781948 + 3 +energy= -1.095447 +H 0.000000 0.000000 3.141812 +H 0.000000 0.000000 -0.402282 +H 0.000000 0.000000 -2.739530 + 3 +energy= -1.090903 +H 0.000000 0.000000 3.194667 +H 0.000000 0.000000 -0.501308 +H 0.000000 0.000000 -2.693359 + 3 +energy= -1.088045 +H 0.000000 0.000000 3.241032 +H 0.000000 0.000000 -0.599949 +H 0.000000 0.000000 -2.641083 + 3 +energy= -1.278200 +H 0.000000 0.000000 3.247687 +H 0.000000 0.000000 -0.687628 +H 0.000000 0.000000 -2.560059 + 3 +energy= -1.323578 +H 0.000000 0.000000 3.246864 +H 0.000000 0.000000 -0.778437 +H 0.000000 0.000000 -2.468428 + 3 +energy= -1.395281 +H 0.000000 0.000000 3.239709 +H 0.000000 0.000000 -0.899225 +H 0.000000 0.000000 -2.340484 + 3 +energy= -1.456474 +H 0.000000 0.000000 3.238012 +H 0.000000 0.000000 -0.995221 +H 0.000000 0.000000 -2.242790 + 3 +energy= -1.515484 +H 0.000000 0.000000 3.237717 +H 0.000000 0.000000 -1.089232 +H 0.000000 0.000000 -2.148485 + 3 +energy= -1.567707 +H 0.000000 0.000000 3.243632 +H 0.000000 0.000000 -1.193257 +H 0.000000 0.000000 -2.050374 + 3 +energy= -1.584044 +H 0.000000 0.000000 3.364004 +H 0.000000 0.000000 -1.329124 +H 0.000000 0.000000 -2.034881 + 3 +energy= -1.584033 +H 0.000000 0.000000 3.523114 +H 0.000000 0.000000 -1.409057 +H 0.000000 0.000000 -2.114058 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 11 -1.374561 -1.143415 -1.584076 -1.088045 0.03839 0.00798 0.01229 0.05317 15.7 + + + it,converged= 11 F + neb: iteration # 12 + neb: using fixed point + neb: ||,= 0.10019170018554215 0.38994784254544740 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840763167 4.26D-05 4.01D-05 16.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584076316747 + One-electron energy = -3.413330433700 + Two-electron energy = 0.881587103639 + Nuclear repulsion energy = 0.947667013313 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.916399D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545504 1 H s 2 0.545504 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957356D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.042947D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250492 1 H s 2 -1.250492 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.901643182282 0.000000000000 0.000000000000 + 0.000000000000 67.901643182282 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.657183 -0.000000 + + 2 2 0 0 -2.019348 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019348 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727431 -44.967616 67.374438 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998405 0.000000 0.000000 -0.003642 + 2 H 0.000000 0.000000 2.658779 0.000000 0.000000 0.003642 + 3 H 0.000000 0.000000 -6.657184 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840763167472560 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840765163 1.04D-04 1.01D-04 16.0 + 2 -1.5840765188 6.78D-07 6.60D-07 16.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584076518828 + One-electron energy = -3.433913670057 + Two-electron energy = 0.891867460310 + Nuclear repulsion energy = 0.957969690919 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.916274D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545507 1 H s 2 0.545507 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962110D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.042629D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250454 1 H s 2 -1.250455 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.572928743288 0.000000000000 0.000000000000 + 0.000000000000 61.572928743288 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.334954 -0.000000 + + 2 2 0 0 -2.019351 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019351 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727413 -40.781179 61.094861 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.837318 0.000000 0.000000 -0.003610 + 2 H 0.000000 0.000000 2.497637 0.000000 0.000000 0.003610 + 3 H 0.000000 0.000000 -6.334955 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840765188275996 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5834394631 1.66D-04 1.62D-04 16.0 + 2 -1.5834394552 9.92D-07 9.72D-07 16.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583439455157 + One-electron energy = -3.425542886403 + Two-electron energy = 0.899902863838 + Nuclear repulsion energy = 0.942200567409 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5794 + 2 -0.0797 + 3 0.6732 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.793582D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.548632 1 H s 2 0.548632 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.971831D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.731549D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.214722 1 H s 2 -1.214723 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.617278405623 0.000000000000 0.000000000000 + 0.000000000000 54.617278405623 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.956535 -0.000000 + + 2 2 0 0 -2.022885 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022885 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.711765 -36.129898 54.193216 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.675635 0.000000 0.000000 0.025892 + 2 H 0.000000 0.000000 2.280906 0.000000 0.000000 -0.025892 + 3 H 0.000000 0.000000 -5.956542 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5834394551565674 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5400521485 1.40D-04 1.27D-04 16.1 + 2 -1.5400521300 1.24D-06 1.13D-06 16.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.540052129953 + One-electron energy = -3.175221519791 + Two-electron energy = 0.860974748141 + Nuclear repulsion energy = 0.774194641696 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4930 + 2 -0.0800 + 3 0.4754 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.929999D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.574986 1 H s 2 0.574986 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997044D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.753681D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.012592 1 H s 2 -1.012593 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.421624545005 0.000000000000 0.000000000000 + 0.000000000000 53.421624545005 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 5.848937 -0.000000 + + 2 2 0 0 -2.046757 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046757 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.585859 -34.859780 53.006846 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.844101 0.000000 0.000000 0.142930 + 2 H 0.000000 0.000000 2.004856 0.000000 0.000000 -0.142930 + 3 H 0.000000 0.000000 -5.848956 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5400521299529488 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4806091786 1.79D-04 1.54D-04 16.1 + 2 -1.4806091606 1.33D-06 1.14D-06 16.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.480609160618 + One-electron energy = -2.995363462184 + Two-electron energy = 0.829910203771 + Nuclear repulsion energy = 0.684844097796 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4340 + 2 -0.0802 + 3 0.3581 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.340463D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.597333 1 H s 2 0.597333 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015018D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.581272D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.913871 1 H s 2 -0.913875 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.478749284119 0.000000000000 0.000000000000 + 0.000000000000 53.478749284119 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 5.808639 -0.000000 + + 2 2 0 0 -2.058358 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058358 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.493012 -34.390224 53.063527 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.011676 0.000000 0.000000 0.167758 + 2 H 0.000000 0.000000 1.797004 0.000000 0.000000 -0.167758 + 3 H 0.000000 0.000000 -5.808680 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4806091606175324 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4216516813 2.17D-04 1.78D-04 16.1 + 2 -1.4216516671 1.14D-06 9.13D-07 16.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.421651667090 + One-electron energy = -2.852915946609 + Two-electron energy = 0.805354343625 + Nuclear repulsion energy = 0.625909935893 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3873 + 2 -0.0803 + 3 0.2754 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.873165D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616883 1 H s 2 0.616883 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027642D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.753618D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.853668 1 H s 2 -0.853676 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.801050194423 0.000000000000 0.000000000000 + 0.000000000000 53.801050194423 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.778994 -0.000000 + + 2 2 0 0 -2.061243 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061243 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428045 -34.047151 53.383326 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.171477 0.000000 0.000000 0.167248 + 2 H 0.000000 0.000000 1.607599 0.000000 0.000000 -0.167247 + 3 H 0.000000 0.000000 -5.779077 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4216516670904582 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3667670629 2.59D-04 2.05D-04 16.2 + 2 -1.3667670933 9.24D-07 5.86D-07 16.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.366767093276 + One-electron energy = -2.735990209913 + Two-electron energy = 0.786150160735 + Nuclear repulsion energy = 0.583072955903 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3480 + 2 -0.0804 + 3 0.2132 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.480210D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.634024 1 H s 2 0.634025 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035468D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.132482D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813141 1 H s 2 -0.813155 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.257584345482 0.000000000000 0.000000000000 + 0.000000000000 54.257584345482 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.751565 -0.000000 + + 2 2 0 0 -2.057527 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057527 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389131 -33.731699 53.836315 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.327210 0.000000 0.000000 0.155461 + 2 H 0.000000 0.000000 1.424514 0.000000 0.000000 -0.155460 + 3 H 0.000000 0.000000 -5.751724 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3667670932757767 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3176945289 3.07D-04 2.34D-04 16.2 + 2 -1.3176945753 1.17D-06 1.14D-06 16.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.317694575313 + One-electron energy = -2.639826083490 + Two-electron energy = 0.771558816614 + Nuclear repulsion energy = 0.550572691564 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3145 + 2 -0.0804 + 3 0.1657 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.145177D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648804 1 H s 2 0.648806 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038796D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.656758D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.784584 1 H s 2 -0.784609 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.804132594793 0.000000000000 0.000000000000 + 0.000000000000 54.804132594793 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.723558 -0.000000 + + 2 2 0 0 -2.049137 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049137 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375094 -33.411834 54.378620 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.479769 0.000000 0.000000 0.138776 + 2 H 0.000000 0.000000 1.244088 0.000000 0.000000 -0.138774 + 3 H 0.000000 0.000000 -5.723857 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3176945753128528 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2750581893 3.60D-04 2.66D-04 16.2 + 2 -1.2750582151 2.87D-06 2.86D-06 16.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.275058215092 + One-electron energy = -2.561313616014 + Two-electron energy = 0.760872252343 + Nuclear repulsion energy = 0.525383148579 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2860 + 2 -0.0804 + 3 0.1288 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.859593D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.661295 1 H s 2 0.661300 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038015D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999979 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.288378D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.763938 1 H s 2 -0.763984 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.415276066170 0.000000000000 0.000000000000 + 0.000000000000 55.415276066170 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000060 5.693475 -0.000000 + + 2 2 0 0 -2.037920 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037920 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383654 -33.071169 54.985018 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.629160 0.000000 0.000000 0.120638 + 2 H 0.000000 0.000000 1.064868 0.000000 0.000000 -0.120633 + 3 H 0.000000 0.000000 -5.694028 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2750582150921639 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2387561398 4.17D-04 3.01D-04 16.3 + 2 -1.2387561918 5.18D-06 5.13D-06 16.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.238756191806 + One-electron energy = -2.497868805851 + Two-electron energy = 0.753439010489 + Nuclear repulsion energy = 0.505673603556 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2617 + 2 -0.0803 + 3 0.1001 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.617053D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671645 1 H s 2 0.671654 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033592D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.000579D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.748774 1 H s 2 -0.748855 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.073079320287 0.000000000000 0.000000000000 + 0.000000000000 56.073079320287 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000073 5.660244 -0.000000 + + 2 2 0 0 -2.025443 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025443 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.411325 -32.698923 55.637714 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.775240 0.000000 0.000000 0.102968 + 2 H 0.000000 0.000000 0.886012 0.000000 0.000000 -0.102958 + 3 H 0.000000 0.000000 -5.661252 0.000000 0.000000 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2387561918059866 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2082696547 4.75D-04 3.36D-04 16.3 + 2 -1.2082697399 6.35D-07 4.65D-07 16.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.208269739902 + One-electron energy = -2.447249307550 + Two-electron energy = 0.748718031634 + Nuclear repulsion energy = 0.490261536013 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2412 + 2 -0.0803 + 3 0.0774 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.411777D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680050 1 H s 2 0.680073 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025944D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999933 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.738116D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737535 1 H s 2 -0.737672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.764263474844 0.000000000000 0.000000000000 + 0.000000000000 56.764263474844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000051 5.622968 -0.000000 + + 2 2 0 0 -2.012897 -0.649484 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.012897 -0.649484 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.453620 -32.287310 56.323532 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.917896 0.000000 0.000000 0.086813 + 2 H 0.000000 0.000000 0.706883 0.000000 0.000000 -0.086797 + 3 H 0.000000 0.000000 -5.624780 0.000000 0.000000 -0.000017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2082697399023219 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1828931090 5.34D-04 3.83D-04 16.3 + 2 -1.1828932339 8.86D-07 6.65D-07 16.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.182893233861 + One-electron energy = -2.407540932500 + Two-electron energy = 0.746286711207 + Nuclear repulsion energy = 0.478360987431 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2238 + 2 -0.0802 + 3 0.0594 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.238472D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686736 1 H s 2 0.686779 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015453D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999884 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.936178D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729166 1 H s 2 -0.729402 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.479492377097 0.000000000000 0.000000000000 + 0.000000000000 57.479492377097 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000022 5.580836 -0.000000 + + 2 2 0 0 -2.001103 -0.649453 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001103 -0.649453 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.506020 -31.831120 57.033208 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.057054 0.000000 0.000000 0.072619 + 2 H 0.000000 0.000000 0.527003 0.000000 0.000000 -0.072590 + 3 H 0.000000 0.000000 -5.584056 0.000000 0.000000 -0.000029 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1828932338609324 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1618916147 5.90D-04 4.29D-04 16.4 + 2 -1.1618917843 1.10D-06 8.50D-07 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.161891784261 + One-electron energy = -2.377167061309 + Two-electron energy = 0.745831190543 + Nuclear repulsion energy = 0.469444086505 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2093 + 2 -0.0800 + 3 0.0449 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.092516D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691931 1 H s 2 0.692007 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002129D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999800 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.493154D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722918 1 H s 2 -0.723324 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.213025176464 0.000000000000 0.000000000000 + 0.000000000000 58.213025176464 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000048 5.533054 -0.000000 + + 2 2 0 0 -1.990562 -0.649400 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.990562 -0.649400 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.563801 -31.327804 57.761045 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.192668 0.000000 0.000000 0.060432 + 2 H 0.000000 0.000000 0.346058 0.000000 0.000000 -0.060381 + 3 H 0.000000 0.000000 -5.538726 0.000000 0.000000 -0.000050 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1618917842611045 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1445846498 6.43D-04 4.70D-04 16.4 + 2 -1.1445848685 1.31D-06 1.04D-06 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.144584868476 + One-electron energy = -2.354876582878 + Two-electron energy = 0.747134422340 + Nuclear repulsion energy = 0.463157292062 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1970 + 2 -0.0799 + 3 0.0333 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.970058D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695849 1 H s 2 0.695983 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.985514D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999655 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.330748D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718229 1 H s 2 -0.718926 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.962454708561 0.000000000000 0.000000000000 + 0.000000000000 58.962454708561 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000175 5.478712 -0.000000 + + 2 2 0 0 -1.981528 -0.649311 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.981528 -0.649311 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.622963 -30.777510 58.504656 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.324738 0.000000 0.000000 0.050095 + 2 H 0.000000 0.000000 0.163884 0.000000 0.000000 -0.050010 + 3 H 0.000000 0.000000 -5.488622 0.000000 0.000000 -0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1445848684761311 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1303740347 6.93D-04 5.08D-04 16.4 + 2 -1.1303743027 1.35D-06 1.08D-06 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.130374302674 + One-electron energy = -2.339715707946 + Two-electron energy = 0.750071374022 + Nuclear repulsion energy = 0.459270031250 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1868 + 2 -0.0796 + 3 0.0239 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.867993D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698679 1 H s 2 0.698912 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964424D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999409 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.392499D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714654 1 H s 2 -0.715844 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.728740768459 0.000000000000 0.000000000000 + 0.000000000000 59.728740768459 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000375 5.416561 -0.000000 + + 2 2 0 0 -1.974075 -0.649167 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974075 -0.649167 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.680549 -30.183305 59.264992 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.453336 0.000000 0.000000 0.041399 + 2 H 0.000000 0.000000 -0.019576 0.000000 0.000000 -0.041254 + 3 H 0.000000 0.000000 -5.433759 0.000000 0.000000 -0.000145 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1303743026739006 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1187654794 7.38D-04 5.40D-04 16.5 + 2 -1.1187658019 1.80D-06 1.50D-06 16.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.118765801876 + One-electron energy = -2.331029088797 + Two-electron energy = 0.754607717817 + Nuclear repulsion energy = 0.457655569104 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1784 + 2 -0.0794 + 3 0.0164 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.784097D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700557 1 H s 2 0.700961 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.936772D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998989 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.640809D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711814 1 H s 2 -0.713842 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.512211546680 0.000000000000 0.000000000000 + 0.000000000000 60.512211546680 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000635 5.344643 -0.000000 + + 2 2 0 0 -1.968177 -0.648936 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968177 -0.648936 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.734773 -29.551388 60.042380 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.578311 0.000000 0.000000 0.034158 + 2 H 0.000000 0.000000 -0.204000 0.000000 0.000000 -0.033911 + 3 H 0.000000 0.000000 -5.374311 0.000000 0.000000 -0.000247 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1187658018763917 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1094086205 8.06D-04 5.88D-04 16.5 + 2 -1.1094090338 2.55D-06 2.18D-06 16.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.109409033778 + One-electron energy = -2.328971133042 + Two-electron energy = 0.761032214087 + Nuclear repulsion energy = 0.458529885177 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1718 + 2 -0.0790 + 3 0.0106 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.717552D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701526 1 H s 2 0.702228 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.899186D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998257 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.059485D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709349 1 H s 2 -0.712816 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.244327433422 0.000000000000 0.000000000000 + 0.000000000000 61.244327433422 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000872 5.255988 0.000000 + + 2 2 0 0 -1.963800 -0.648571 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963800 -0.648571 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.784926 -28.856936 60.768811 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.696511 0.000000 0.000000 0.028246 + 2 H 0.000000 0.000000 -0.389246 0.000000 0.000000 -0.027815 + 3 H 0.000000 0.000000 -5.307265 0.000000 0.000000 -0.000431 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1094090337775109 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1018409139 8.85D-04 6.40D-04 16.6 + 2 -1.1018415622 3.64D-06 3.20D-06 16.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101841562178 + One-electron energy = -2.332973071272 + Two-electron energy = 0.769399985414 + Nuclear repulsion energy = 0.461731523680 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1667 + 2 -0.0785 + 3 0.0064 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.667128D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701549 1 H s 2 0.702785 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.847007D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996967 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.358637D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712751 2 H s 1 0.706821 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.978464357669 0.000000000000 0.000000000000 + 0.000000000000 61.978464357669 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000851 5.146347 0.000000 + + 2 2 0 0 -1.960813 -0.648014 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960813 -0.648014 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.832495 -28.140174 61.497248 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.810287 0.000000 0.000000 0.023431 + 2 H 0.000000 0.000000 -0.575111 0.000000 0.000000 -0.022654 + 3 H 0.000000 0.000000 -5.235176 0.000000 0.000000 -0.000776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1018415621776450 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0958272548 1.01D-03 7.19D-04 16.6 + 2 -1.0958281654 5.19D-06 4.79D-06 16.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095828165415 + One-electron energy = -2.343543778940 + Two-electron energy = 0.780203268035 + Nuclear repulsion energy = 0.467512345491 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1635 + 2 -0.0777 + 3 0.0039 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.634536D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700328 1 H s 2 0.702565 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.774878D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994602 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.923804D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713847 2 H s 1 0.703628 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.682774265023 0.000000000000 0.000000000000 + 0.000000000000 62.682774265023 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 5.001001 0.000000 + + 2 2 0 0 -1.959256 -0.647185 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959256 -0.647185 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879709 -27.411890 62.196090 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.918091 0.000000 0.000000 0.019558 + 2 H 0.000000 0.000000 -0.761276 0.000000 0.000000 -0.018089 + 3 H 0.000000 0.000000 -5.156816 0.000000 0.000000 -0.001469 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0958281654145767 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0912742743 1.21D-03 8.54D-04 16.6 + 2 -1.0912757852 7.05D-06 7.04D-06 16.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091275785245 + One-electron energy = -2.361951688009 + Two-electron energy = 0.794364383266 + Nuclear repulsion energy = 0.476311519498 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1626 + 2 -0.0768 + 3 0.0040 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.625515D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701311 2 H s 1 0.697013 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.679014D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989915 3 H s 1 -0.161641 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.010976D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716621 2 H s 1 0.698613 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.309500447113 0.000000000000 0.000000000000 + 0.000000000000 63.309500447113 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003021 4.787771 0.000000 + + 2 2 0 0 -1.959431 -0.645993 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959431 -0.645993 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929656 -26.703481 62.817950 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017699 0.000000 0.000000 0.016466 + 2 H 0.000000 0.000000 -0.947430 0.000000 0.000000 -0.013472 + 3 H 0.000000 0.000000 -5.070269 0.000000 0.000000 -0.002994 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0912757852449566 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0884982959 1.59D-03 1.14D-03 16.7 + 2 -1.0885018561 1.98D-05 1.63D-05 16.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088501856074 + One-electron energy = -2.391783108296 + Two-electron energy = 0.814212350511 + Nuclear repulsion energy = 0.489068901711 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1659 + 2 -0.0757 + 3 0.0089 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.659270D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698209 2 H s 1 0.688651 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.567698D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.978725 3 H s 1 -0.227545 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.869348D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.722391 2 H s 1 0.688470 1 H s + 3 0.198286 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.724117920804 0.000000000000 0.000000000000 + 0.000000000000 63.724117920804 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.011052 4.408236 0.000000 + + 2 2 0 0 -1.962610 -0.644381 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962610 -0.644381 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981728 -26.109570 63.229348 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.102653 0.000000 0.000000 0.013993 + 2 H 0.000000 0.000000 -1.132240 0.000000 0.000000 -0.006964 + 3 H 0.000000 0.000000 -4.970413 0.000000 0.000000 -0.007029 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0885018560736670 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2800948525 6.25D-05 4.68D-05 16.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.280094852457 + One-electron energy = -2.534590429381 + Two-electron energy = 0.744250278807 + Nuclear repulsion energy = 0.510245298118 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2893 + 2 -0.0802 + 3 0.1330 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.893130D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659848 2 H s 3 0.659846 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016782D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.329817D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.766233 2 H s 3 -0.766224 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.783836256591 0.000000000000 0.000000000000 + 0.000000000000 62.783836256591 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.114936 0.000000 + + 2 2 0 0 -2.039425 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039425 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381470 -38.043353 62.296367 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.115057 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.296070 0.000000 0.000000 0.122937 + 3 H 0.000000 0.000000 -4.818988 0.000000 0.000000 -0.122939 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2800948524567493 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3269023212 1.07D-04 8.82D-05 16.7 + 2 -1.3269023266 4.20D-07 4.01D-07 16.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326902326645 + One-electron energy = -2.625289755488 + Two-electron energy = 0.758173976851 + Nuclear repulsion energy = 0.540213451992 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3207 + 2 -0.0802 + 3 0.1741 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.207293D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.646069 2 H s 3 0.646069 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018443D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.741233D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.789523 2 H s 3 -0.789517 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.585207389800 0.000000000000 0.000000000000 + 0.000000000000 61.585207389800 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.114507 0.000000 + + 2 2 0 0 -2.051071 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051071 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376049 -38.037523 61.107045 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.114579 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.472213 0.000000 0.000000 0.142275 + 3 H 0.000000 0.000000 -4.642366 0.000000 0.000000 -0.142276 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3269023266452178 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3972636521 1.05D-04 9.14D-05 16.8 + 2 -1.3972636568 3.93D-07 3.23D-07 16.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397263656759 + One-electron energy = -2.772221874643 + Two-electron energy = 0.782863250858 + Nuclear repulsion energy = 0.592094967026 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3695 + 2 -0.0802 + 3 0.2464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.695222D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624596 2 H s 3 0.624595 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015004D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.463724D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834295 2 H s 3 -0.834292 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.053842501567 0.000000000000 0.000000000000 + 0.000000000000 60.053842501567 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.105247 0.000000 + + 2 2 0 0 -2.060329 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060329 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408100 -37.923941 59.587570 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.105282 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.696935 0.000000 0.000000 0.163065 + 3 H 0.000000 0.000000 -4.408346 0.000000 0.000000 -0.163066 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3972636567590451 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4601199649 1.13D-05 1.07D-05 16.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460119964880 + One-electron energy = -2.919014441412 + Two-electron energy = 0.808804181814 + Nuclear repulsion energy = 0.650090294718 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4170 + 2 -0.0801 + 3 0.3269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.170195D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604312 2 H s 3 0.604311 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006517D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.268745D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890264 2 H s 3 -0.890263 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.090921257513 0.000000000000 0.000000000000 + 0.000000000000 59.090921257513 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.104819 0.000000 + + 2 2 0 0 -2.060208 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060208 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467795 -37.918528 58.632125 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.104837 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.884391 0.000000 0.000000 0.169446 + 3 H 0.000000 0.000000 -4.220446 0.000000 0.000000 -0.169446 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4601199648799770 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5196245214 6.55D-05 6.21D-05 16.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.519624521450 + One-electron energy = -3.085603357564 + Two-electron energy = 0.838772534914 + Nuclear repulsion energy = 0.727206301200 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4704 + 2 -0.0799 + 3 0.4288 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.704072D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583174 2 H s 3 0.583174 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994146D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.288248D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.971460 2 H s 3 -0.971459 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.310892495489 0.000000000000 0.000000000000 + 0.000000000000 58.310892495489 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.105023 0.000000 + + 2 2 0 0 -2.051972 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051972 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.550001 -37.920927 57.858152 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.105032 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.064836 0.000000 0.000000 0.156215 + 3 H 0.000000 0.000000 -4.040196 0.000000 0.000000 -0.156215 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5196245214495663 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5711663821 5.63D-05 5.42D-05 16.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.571166382148 + One-electron energy = -3.297535688032 + Two-electron energy = 0.875517838591 + Nuclear repulsion energy = 0.850851467293 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5397 + 2 -0.0798 + 3 0.5781 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.397115D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.559752 2 H s 3 0.559752 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.977428D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.780967D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.112208 2 H s 3 -1.112207 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.616354397969 0.000000000000 0.000000000000 + 0.000000000000 57.616354397969 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.105321 -0.000000 + + 2 2 0 0 -2.034248 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034248 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.657088 -37.924511 57.169007 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.105325 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.260037 0.000000 0.000000 0.095931 + 3 H 0.000000 0.000000 -3.845289 0.000000 0.000000 -0.095931 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5711663821482906 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840348357 8.91D-05 8.75D-05 16.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584034835712 + One-electron energy = -3.437554053701 + Two-electron energy = 0.892045668053 + Nuclear repulsion energy = 0.961473549936 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5933 + 2 -0.0796 + 3 0.7085 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.932722D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545099 2 H s 3 0.545099 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961548D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.084983D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.255407 2 H s 3 -1.255406 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.875867471928 0.000000000000 0.000000000000 + 0.000000000000 61.875867471928 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.351260 0.000000 + + 2 2 0 0 -2.018879 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018879 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729464 -40.988033 61.395448 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.351261 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509416 0.000000 0.000000 -0.007899 + 3 H 0.000000 0.000000 -3.841844 0.000000 0.000000 0.007899 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840348357120990 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840505102 4.05D-05 3.48D-05 16.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584050510237 + One-electron energy = -3.416701779211 + Two-electron energy = 0.882131914342 + Nuclear repulsion energy = 0.950519354633 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5928 + 2 -0.0796 + 3 0.7072 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.927815D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545220 2 H s 3 0.545220 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957196D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.072330D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.253925 2 H s 3 -1.253925 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.867555722232 0.000000000000 0.000000000000 + 0.000000000000 67.867555722232 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.655827 0.000000 + + 2 2 0 0 -2.019020 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019020 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728855 -44.949558 67.340615 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.655827 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.660619 0.000000 0.000000 -0.006611 + 3 H 0.000000 0.000000 -3.995208 0.000000 0.000000 0.006611 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840505102368487 + neb: sum0a,sum0b,sum0,sum0_old= 1.7768575260216784E-002 1.2638038322383274E-002 1.2638038322383274E-002 1.7768575260216784E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 2.8587832237894698E-002 + + neb: Path Energy # 12 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840763167472560 + neb: 3 -1.5840765188275996 + neb: 4 -1.5834394551565674 + neb: 5 -1.5400521299529488 + neb: 6 -1.4806091606175324 + neb: 7 -1.4216516670904582 + neb: 8 -1.3667670932757767 + neb: 9 -1.3176945753128528 + neb: 10 -1.2750582150921639 + neb: 11 -1.2387561918059866 + neb: 12 -1.2082697399023219 + neb: 13 -1.1828932338609324 + neb: 14 -1.1618917842611045 + neb: 15 -1.1445848684761311 + neb: 16 -1.1303743026739006 + neb: 17 -1.1187658018763917 + neb: 18 -1.1094090337775109 + neb: 19 -1.1018415621776450 + neb: 20 -1.0958281654145767 + neb: 21 -1.0912757852449566 + neb: 22 -1.0885018560736670 + neb: 23 -1.2800948524567493 + neb: 24 -1.3269023266452178 + neb: 25 -1.3972636567590451 + neb: 26 -1.4601199648799770 + neb: 27 -1.5196245214495663 + neb: 28 -1.5711663821482906 + neb: 29 -1.5840348357120990 + neb: 30 -1.5840505102368487 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584076 +H 0.000000 0.000000 2.115864 +H 0.000000 0.000000 1.406965 +H 0.000000 0.000000 -3.522828 + 3 +energy= -1.584077 +H 0.000000 0.000000 2.030621 +H 0.000000 0.000000 1.321692 +H 0.000000 0.000000 -3.352313 + 3 +energy= -1.583439 +H 0.000000 0.000000 1.945062 +H 0.000000 0.000000 1.207003 +H 0.000000 0.000000 -3.152065 + 3 +energy= -1.540052 +H 0.000000 0.000000 2.034210 +H 0.000000 0.000000 1.060923 +H 0.000000 0.000000 -3.095133 + 3 +energy= -1.480609 +H 0.000000 0.000000 2.122887 +H 0.000000 0.000000 0.950933 +H 0.000000 0.000000 -3.073820 + 3 +energy= -1.421652 +H 0.000000 0.000000 2.207450 +H 0.000000 0.000000 0.850705 +H 0.000000 0.000000 -3.058154 + 3 +energy= -1.366767 +H 0.000000 0.000000 2.289860 +H 0.000000 0.000000 0.753820 +H 0.000000 0.000000 -3.043680 + 3 +energy= -1.317695 +H 0.000000 0.000000 2.370591 +H 0.000000 0.000000 0.658343 +H 0.000000 0.000000 -3.028933 + 3 +energy= -1.275058 +H 0.000000 0.000000 2.449645 +H 0.000000 0.000000 0.563504 +H 0.000000 0.000000 -3.013149 + 3 +energy= -1.238756 +H 0.000000 0.000000 2.526947 +H 0.000000 0.000000 0.468857 +H 0.000000 0.000000 -2.995805 + 3 +energy= -1.208270 +H 0.000000 0.000000 2.602438 +H 0.000000 0.000000 0.374066 +H 0.000000 0.000000 -2.976504 + 3 +energy= -1.182893 +H 0.000000 0.000000 2.676076 +H 0.000000 0.000000 0.278878 +H 0.000000 0.000000 -2.954954 + 3 +energy= -1.161892 +H 0.000000 0.000000 2.747841 +H 0.000000 0.000000 0.183126 +H 0.000000 0.000000 -2.930966 + 3 +energy= -1.144585 +H 0.000000 0.000000 2.817729 +H 0.000000 0.000000 0.086724 +H 0.000000 0.000000 -2.904452 + 3 +energy= -1.130374 +H 0.000000 0.000000 2.885780 +H 0.000000 0.000000 -0.010359 +H 0.000000 0.000000 -2.875420 + 3 +energy= -1.118766 +H 0.000000 0.000000 2.951914 +H 0.000000 0.000000 -0.107952 +H 0.000000 0.000000 -2.843962 + 3 +energy= -1.109409 +H 0.000000 0.000000 3.014463 +H 0.000000 0.000000 -0.205980 +H 0.000000 0.000000 -2.808483 + 3 +energy= -1.101842 +H 0.000000 0.000000 3.074670 +H 0.000000 0.000000 -0.304335 +H 0.000000 0.000000 -2.770335 + 3 +energy= -1.095828 +H 0.000000 0.000000 3.131718 +H 0.000000 0.000000 -0.402850 +H 0.000000 0.000000 -2.728868 + 3 +energy= -1.091276 +H 0.000000 0.000000 3.184428 +H 0.000000 0.000000 -0.501358 +H 0.000000 0.000000 -2.683070 + 3 +energy= -1.088502 +H 0.000000 0.000000 3.229384 +H 0.000000 0.000000 -0.599155 +H 0.000000 0.000000 -2.630228 + 3 +energy= -1.280095 +H 0.000000 0.000000 3.235948 +H 0.000000 0.000000 -0.685850 +H 0.000000 0.000000 -2.550097 + 3 +energy= -1.326902 +H 0.000000 0.000000 3.235694 +H 0.000000 0.000000 -0.779061 +H 0.000000 0.000000 -2.456633 + 3 +energy= -1.397264 +H 0.000000 0.000000 3.230775 +H 0.000000 0.000000 -0.897979 +H 0.000000 0.000000 -2.332796 + 3 +energy= -1.460120 +H 0.000000 0.000000 3.230539 +H 0.000000 0.000000 -0.997176 +H 0.000000 0.000000 -2.233363 + 3 +energy= -1.519625 +H 0.000000 0.000000 3.230643 +H 0.000000 0.000000 -1.092664 +H 0.000000 0.000000 -2.137979 + 3 +energy= -1.571166 +H 0.000000 0.000000 3.230798 +H 0.000000 0.000000 -1.195959 +H 0.000000 0.000000 -2.034838 + 3 +energy= -1.584035 +H 0.000000 0.000000 3.360941 +H 0.000000 0.000000 -1.327925 +H 0.000000 0.000000 -2.033016 + 3 +energy= -1.584051 +H 0.000000 0.000000 3.522111 +H 0.000000 0.000000 -1.407939 +H 0.000000 0.000000 -2.114172 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 12 -1.380318 -1.144585 -1.584077 -1.088502 0.02859 0.00673 0.01859 0.08836 17.0 + + + it,converged= 12 F + neb: iteration # 13 + neb: using fixed point + neb: ||,= 4.8580252417125998E-002 0.15711557869873011 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840793632 4.31D-05 4.05D-05 17.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584079363159 + One-electron energy = -3.412790546886 + Two-electron energy = 0.881520937607 + Nuclear repulsion energy = 0.947190246120 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0796 + 3 0.7038 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.914359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545555 1 H s 2 0.545555 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957398D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.037704D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249880 1 H s 2 -1.249880 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.886973198572 0.000000000000 0.000000000000 + 0.000000000000 67.886973198572 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.656394 -0.000000 + + 2 2 0 0 -2.019406 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019406 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727176 -44.957107 67.359882 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998461 0.000000 0.000000 -0.003116 + 2 H 0.000000 0.000000 2.657933 0.000000 0.000000 0.003116 + 3 H 0.000000 0.000000 -6.656394 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840793631592223 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840782699 9.63D-06 8.39D-06 17.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584078269937 + One-electron energy = -3.434313454918 + Two-electron energy = 0.892180813825 + Nuclear repulsion energy = 0.958054371156 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5915 + 2 -0.0796 + 3 0.7040 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915129D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545535 1 H s 2 0.545535 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962307D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.039688D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250111 1 H s 2 -1.250111 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.366501809044 0.000000000000 0.000000000000 + 0.000000000000 61.366501809044 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.324132 -0.000000 + + 2 2 0 0 -2.019384 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019384 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727270 -40.644178 60.890037 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.832160 0.000000 0.000000 -0.003315 + 2 H 0.000000 0.000000 2.491973 0.000000 0.000000 0.003315 + 3 H 0.000000 0.000000 -6.324133 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840782699373122 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840755988 2.60D-05 2.59D-05 17.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584075598781 + One-electron energy = -3.454754726476 + Two-electron energy = 0.905129810878 + Nuclear repulsion energy = 0.965549316817 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5887 + 2 -0.0797 + 3 0.6969 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.887448D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546228 1 H s 2 0.546228 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.970305D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.968785D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.241870 1 H s 2 -1.241870 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.079077896739 0.000000000000 0.000000000000 + 0.000000000000 54.079077896739 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.929840 -0.000000 + + 2 2 0 0 -2.020181 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020181 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723786 -35.812587 53.659195 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.641155 0.000000 0.000000 0.003711 + 2 H 0.000000 0.000000 2.288691 0.000000 0.000000 -0.003711 + 3 H 0.000000 0.000000 -5.929846 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840755987814408 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5441764329 7.22D-05 6.59D-05 17.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.544176432944 + One-electron energy = -3.194032327067 + Two-electron energy = 0.865322786598 + Nuclear repulsion energy = 0.784533107526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4981 + 2 -0.0800 + 3 0.4861 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.980572D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.573225 1 H s 2 0.573225 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997071D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.860588D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.022399 1 H s 2 -1.022401 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.655078039653 0.000000000000 0.000000000000 + 0.000000000000 52.655078039653 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 5.808490 -0.000000 + + 2 2 0 0 -2.045494 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045494 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.593819 -34.388272 52.246251 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.809263 0.000000 0.000000 0.139220 + 2 H 0.000000 0.000000 1.999246 0.000000 0.000000 -0.139220 + 3 H 0.000000 0.000000 -5.808509 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5441764329435319 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4840852753 9.50D-05 8.16D-05 17.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.484085275252 + One-electron energy = -3.007933093015 + Two-electron energy = 0.833189051136 + Nuclear repulsion energy = 0.690658766626 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4370 + 2 -0.0802 + 3 0.3638 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.370474D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596124 1 H s 2 0.596124 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015987D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.637615D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.918245 1 H s 2 -0.918250 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.755403317936 0.000000000000 0.000000000000 + 0.000000000000 52.755403317936 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 5.769946 -0.000000 + + 2 2 0 0 -2.057949 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057949 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497591 -33.942236 52.345797 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.981954 0.000000 0.000000 0.167224 + 2 H 0.000000 0.000000 1.788035 0.000000 0.000000 -0.167224 + 3 H 0.000000 0.000000 -5.769989 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4840852752520706 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4246265518 1.15D-04 9.48D-05 17.4 + 2 -1.4246265176 6.17D-07 5.02D-07 17.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.424626517598 + One-electron energy = -2.862852126740 + Two-electron energy = 0.808098207038 + Nuclear repulsion energy = 0.630127402104 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3895 + 2 -0.0803 + 3 0.2791 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.895336D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615930 1 H s 2 0.615931 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029132D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.790732D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856210 1 H s 2 -0.856219 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.118288609288 0.000000000000 0.000000000000 + 0.000000000000 53.118288609288 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.742413 -0.000000 + + 2 2 0 0 -2.061272 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061272 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430755 -33.625764 52.705865 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.144308 0.000000 0.000000 0.167625 + 2 H 0.000000 0.000000 1.598196 0.000000 0.000000 -0.167624 + 3 H 0.000000 0.000000 -5.742504 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4246265175983470 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3693029744 1.38D-04 1.09D-04 17.4 + 2 -1.3693029831 4.32D-07 3.25D-07 17.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.369302983067 + One-electron energy = -2.744294935710 + Two-electron energy = 0.788530513738 + Nuclear repulsion energy = 0.586461438905 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3498 + 2 -0.0804 + 3 0.2159 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.497844D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633247 1 H s 2 0.633248 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037274D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.158890D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.814786 1 H s 2 -0.814802 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.611550695675 0.000000000000 0.000000000000 + 0.000000000000 53.611550695675 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000034 5.717028 -0.000000 + + 2 2 0 0 -2.057831 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057831 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390418 -33.335745 53.195297 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.301812 0.000000 0.000000 0.156182 + 2 H 0.000000 0.000000 1.415390 0.000000 0.000000 -0.156181 + 3 H 0.000000 0.000000 -5.717201 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3693029830665613 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3198239827 1.64D-04 1.25D-04 17.5 + 2 -1.3198239959 1.66D-07 1.27D-07 17.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.319823995929 + One-electron energy = -2.646921708778 + Two-electron energy = 0.773661536318 + Nuclear repulsion energy = 0.553436176532 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3160 + 2 -0.0804 + 3 0.1676 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.159538D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648170 1 H s 2 0.648174 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.040768D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.676179D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.785705 1 H s 2 -0.785733 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.193859992025 0.000000000000 0.000000000000 + 0.000000000000 54.193859992025 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.691052 -0.000000 + + 2 2 0 0 -2.049602 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049602 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375198 -33.041050 53.773086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.455880 0.000000 0.000000 0.139599 + 2 H 0.000000 0.000000 1.235497 0.000000 0.000000 -0.139597 + 3 H 0.000000 0.000000 -5.691377 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3198239959286062 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2768213399 1.92D-04 1.43D-04 17.5 + 2 -1.2768213103 1.18D-06 1.18D-06 17.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276821310258 + One-electron energy = -2.567451131071 + Two-electron energy = 0.762753992556 + Nuclear repulsion energy = 0.527875828257 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2871 + 2 -0.0804 + 3 0.1303 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.871377D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660782 1 H s 2 0.660790 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.040015D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999977 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.302953D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764725 1 H s 2 -0.764774 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.841390614635 0.000000000000 0.000000000000 + 0.000000000000 54.841390614635 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000055 5.663048 -0.000000 + + 2 2 0 0 -2.038459 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038459 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382767 -32.726067 54.415589 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.606686 0.000000 0.000000 0.121446 + 2 H 0.000000 0.000000 1.056959 0.000000 0.000000 -0.121441 + 3 H 0.000000 0.000000 -5.663645 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2768213102584189 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2401999083 2.23D-04 1.61D-04 17.5 + 2 -1.2401998840 3.55D-06 3.53D-06 17.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.240199883975 + One-electron energy = -2.503221940338 + Two-electron energy = 0.755138839066 + Nuclear repulsion energy = 0.507883217296 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2627 + 2 -0.0804 + 3 0.1012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.626748D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671234 1 H s 2 0.671249 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035495D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999959 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.011688D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749337 1 H s 2 -0.749420 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.536969128437 0.000000000000 0.000000000000 + 0.000000000000 55.536969128437 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000054 5.631974 -0.000000 + + 2 2 0 0 -2.025993 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025993 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409642 -32.380424 55.105767 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.754157 0.000000 0.000000 0.103704 + 2 H 0.000000 0.000000 0.878897 0.000000 0.000000 -0.103695 + 3 H 0.000000 0.000000 -5.633054 0.000000 0.000000 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2401998839752741 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2094409925 2.54D-04 1.80D-04 17.6 + 2 -1.2094409752 4.85D-06 4.81D-06 17.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209440975235 + One-electron energy = -2.451942506891 + Two-electron energy = 0.750261458404 + Nuclear repulsion energy = 0.492240073251 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2420 + 2 -0.0803 + 3 0.0782 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.419755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679730 1 H s 2 0.679751 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027732D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999929 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.823832D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737935 1 H s 2 -0.738085 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.267525345137 0.000000000000 0.000000000000 + 0.000000000000 56.267525345137 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000077 5.596931 -0.000000 + + 2 2 0 0 -2.013417 -0.649482 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013417 -0.649482 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451712 -31.996370 55.830651 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.898218 0.000000 0.000000 0.087452 + 2 H 0.000000 0.000000 0.700641 0.000000 0.000000 -0.087435 + 3 H 0.000000 0.000000 -5.598858 0.000000 0.000000 -0.000017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2094409752347799 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1838344084 2.86D-04 2.05D-04 17.6 + 2 -1.1838343998 8.01D-06 7.97D-06 17.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.183834399757 + One-electron energy = -2.411666759289 + Two-electron energy = 0.747692357652 + Nuclear repulsion energy = 0.480140001880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2245 + 2 -0.0802 + 3 0.0600 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.245023D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686490 1 H s 2 0.686530 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016989D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999877 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.002954D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729448 1 H s 2 -0.729704 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.023502533362 0.000000000000 0.000000000000 + 0.000000000000 57.023502533362 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000061 5.557079 -0.000000 + + 2 2 0 0 -2.001567 -0.649449 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001567 -0.649449 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503957 -31.568406 56.580758 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.038816 0.000000 0.000000 0.073155 + 2 H 0.000000 0.000000 0.521666 0.000000 0.000000 -0.073125 + 3 H 0.000000 0.000000 -5.560482 0.000000 0.000000 -0.000030 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1838343997573171 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1626393395 3.16D-04 2.29D-04 17.7 + 2 -1.1626393405 5.95D-07 4.46D-07 17.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.162639340462 + One-electron energy = -2.380796441198 + Two-electron energy = 0.747113223162 + Nuclear repulsion energy = 0.471043877574 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2098 + 2 -0.0800 + 3 0.0455 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.097871D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691741 1 H s 2 0.691820 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.003266D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999790 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.545552D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723113 1 H s 2 -0.723543 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.798639958473 0.000000000000 0.000000000000 + 0.000000000000 57.798639958473 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000037 5.511574 -0.000000 + + 2 2 0 0 -1.990957 -0.649393 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.990957 -0.649393 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.561575 -31.093460 57.349877 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.175915 0.000000 0.000000 0.060870 + 2 H 0.000000 0.000000 0.341609 0.000000 0.000000 -0.060818 + 3 H 0.000000 0.000000 -5.517525 0.000000 0.000000 -0.000052 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1626393404619781 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1451703255 3.45D-04 2.51D-04 17.7 + 2 -1.1451703365 7.06D-07 5.39D-07 17.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145170336532 + One-electron energy = -2.358066415788 + Two-electron energy = 0.748303420148 + Nuclear repulsion energy = 0.464592659108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1974 + 2 -0.0799 + 3 0.0337 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.974408D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695705 1 H s 2 0.695844 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986221D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999640 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.372154D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718357 1 H s 2 -0.719087 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.589850916087 0.000000000000 0.000000000000 + 0.000000000000 58.589850916087 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000163 5.459443 -0.000000 + + 2 2 0 0 -1.981850 -0.649302 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.981850 -0.649302 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.620925 -30.571087 58.134945 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.309508 0.000000 0.000000 0.050446 + 2 H 0.000000 0.000000 0.160262 0.000000 0.000000 -0.050358 + 3 H 0.000000 0.000000 -5.469770 0.000000 0.000000 -0.000088 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1451703365320665 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1308270649 3.72D-04 2.71D-04 17.7 + 2 -1.1308270827 6.15D-07 4.44D-07 17.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.130827082687 + One-electron energy = -2.342519172356 + Two-electron energy = 0.751137471071 + Nuclear repulsion energy = 0.460554618598 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1872 + 2 -0.0796 + 3 0.0243 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.871526D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698567 1 H s 2 0.698808 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964636D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999387 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.425661D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714728 1 H s 2 -0.715967 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.397090161100 0.000000000000 0.000000000000 + 0.000000000000 59.397090161100 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000359 5.399367 -0.000000 + + 2 2 0 0 -1.974330 -0.649154 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974330 -0.649154 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.678829 -30.003729 58.935917 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.439630 0.000000 0.000000 0.041675 + 2 H 0.000000 0.000000 -0.022450 0.000000 0.000000 -0.041526 + 3 H 0.000000 0.000000 -5.417180 0.000000 0.000000 -0.000149 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1308270826873952 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1191157493 3.96D-04 2.89D-04 17.8 + 2 -1.1191157773 8.80D-07 6.78D-07 17.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119115777295 + One-electron energy = -2.333503232066 + Two-electron energy = 0.755581821073 + Nuclear repulsion energy = 0.458805633699 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1787 + 2 -0.0794 + 3 0.0167 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.787014D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700464 1 H s 2 0.700880 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.936446D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998956 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.668236D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711846 1 H s 2 -0.713943 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.218887896343 0.000000000000 0.000000000000 + 0.000000000000 60.218887896343 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000612 5.329298 -0.000000 + + 2 2 0 0 -1.968379 -0.648919 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968379 -0.648919 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733431 -29.396829 59.751334 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.566037 0.000000 0.000000 0.034372 + 2 H 0.000000 0.000000 -0.206181 0.000000 0.000000 -0.034118 + 3 H 0.000000 0.000000 -5.359856 0.000000 0.000000 -0.000254 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1191157772947182 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1096894708 4.34D-04 3.15D-04 17.8 + 2 -1.1096895177 1.26D-06 1.00D-06 17.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.109689517678 + One-electron energy = -2.331240392695 + Two-electron energy = 0.761955639085 + Nuclear repulsion energy = 0.459595235932 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1720 + 2 -0.0790 + 3 0.0108 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.720116D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701438 1 H s 2 0.702159 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.898267D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998208 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.084033D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712912 2 H s 1 0.709343 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.977914791909 0.000000000000 0.000000000000 + 0.000000000000 60.977914791909 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000832 5.241736 0.000000 + + 2 2 0 0 -1.963966 -0.648548 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963966 -0.648548 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.783956 -28.721014 60.504467 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.685211 0.000000 0.000000 0.028415 + 2 H 0.000000 0.000000 -0.390869 0.000000 0.000000 -0.027973 + 3 H 0.000000 0.000000 -5.294342 0.000000 0.000000 -0.000442 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1096895176783343 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1020712467 4.78D-04 3.43D-04 17.8 + 2 -1.1020714345 1.72D-06 1.41D-06 17.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102071434467 + One-electron energy = -2.335084587850 + Two-electron energy = 0.770286040337 + Nuclear repulsion energy = 0.462727113045 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1670 + 2 -0.0785 + 3 0.0066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.669516D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701452 1 H s 2 0.702718 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.845470D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996892 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.594951D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712854 2 H s 1 0.706775 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.735447235711 0.000000000000 0.000000000000 + 0.000000000000 61.735447235711 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000779 5.132780 0.000000 + + 2 2 0 0 -1.960957 -0.647984 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960957 -0.647984 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831906 -28.021112 61.256118 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.799825 0.000000 0.000000 0.023563 + 2 H 0.000000 0.000000 -0.576213 0.000000 0.000000 -0.022768 + 3 H 0.000000 0.000000 -5.223612 0.000000 0.000000 -0.000795 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1020714344670755 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0960311648 5.44D-04 3.86D-04 17.9 + 2 -1.0960314313 2.17D-06 1.89D-06 17.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096031431261 + One-electron energy = -2.345605317879 + Two-electron energy = 0.781093072433 + Nuclear repulsion energy = 0.468480814185 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1637 + 2 -0.0777 + 3 0.0042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.637030D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700200 1 H s 2 0.702489 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.772730D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994478 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.181693D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713975 2 H s 1 0.703526 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.452331182019 0.000000000000 0.000000000000 + 0.000000000000 62.452331182019 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000144 4.987128 0.000000 + + 2 2 0 0 -1.959399 -0.647146 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959399 -0.647146 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879474 -27.305102 61.967436 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.907992 0.000000 0.000000 0.019666 + 2 H 0.000000 0.000000 -0.761865 0.000000 0.000000 -0.018161 + 3 H 0.000000 0.000000 -5.146127 0.000000 0.000000 -0.001505 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0960314312605923 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0914776627 6.54D-04 4.66D-04 17.9 + 2 -1.0914781094 2.16D-06 2.15D-06 17.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091478109360 + One-electron energy = -2.364104672568 + Two-electron energy = 0.795321025815 + Nuclear repulsion energy = 0.477305537393 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1629 + 2 -0.0768 + 3 0.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.628560D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701208 2 H s 1 0.696807 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.676418D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989681 3 H s 1 -0.163392 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.340504D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716802 2 H s 1 0.698411 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.078222040905 0.000000000000 0.000000000000 + 0.000000000000 63.078222040905 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003280 4.771766 0.000000 + + 2 2 0 0 -1.959602 -0.645944 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959602 -0.645944 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929708 -26.604914 62.588467 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.007343 0.000000 0.000000 0.016559 + 2 H 0.000000 0.000000 -0.947437 0.000000 0.000000 -0.013488 + 3 H 0.000000 0.000000 -5.059907 0.000000 0.000000 -0.003071 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0914781093595527 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0887519115 8.69D-04 6.23D-04 18.0 + 2 -1.0887530087 6.33D-06 5.02D-06 18.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088753008742 + One-electron energy = -2.394343485627 + Two-electron energy = 0.815404431836 + Nuclear repulsion energy = 0.490186045049 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1664 + 2 -0.0757 + 3 0.0094 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.664200D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698027 2 H s 1 0.688174 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.565352D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.978115 3 H s 1 -0.230469 1 H s + + Vector 3 Occ=0.000000D+00 E= 9.415496D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.722698 2 H s 1 0.687974 1 H s + 3 0.200788 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.466392507707 0.000000000000 0.000000000000 + 0.000000000000 63.466392507707 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.011506 4.383794 0.000000 + + 2 2 0 0 -1.962903 -0.644322 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962903 -0.644322 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981517 -26.016619 62.973624 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090785 0.000000 0.000000 0.014079 + 2 H 0.000000 0.000000 -1.131347 0.000000 0.000000 -0.006825 + 3 H 0.000000 0.000000 -4.959437 0.000000 0.000000 -0.007254 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0887530087420898 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2811253093 9.57D-05 7.17D-05 18.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281125309318 + One-electron energy = -2.537470780305 + Two-electron energy = 0.744999098443 + Nuclear repulsion energy = 0.511346372544 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2900 + 2 -0.0802 + 3 0.1338 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.900014D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659549 2 H s 3 0.659547 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017383D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.338406D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.766702 2 H s 3 -0.766693 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.538314100436 0.000000000000 0.000000000000 + 0.000000000000 62.538314100436 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.103249 0.000000 + + 2 2 0 0 -2.039730 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039730 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381060 -37.900569 62.052751 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.103371 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.294410 0.000000 0.000000 0.123403 + 3 H 0.000000 0.000000 -4.808962 0.000000 0.000000 -0.123404 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2811253093176482 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3285537716 1.79D-05 1.47D-05 18.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.328553771648 + One-electron energy = -2.629378161866 + Two-electron energy = 0.759098224067 + Nuclear repulsion energy = 0.541726166151 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3218 + 2 -0.0802 + 3 0.1757 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.218469D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.645576 2 H s 3 0.645575 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018904D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.756623D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.790425 2 H s 3 -0.790420 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.356103798607 0.000000000000 0.000000000000 + 0.000000000000 61.356103798607 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.104104 0.000000 + + 2 2 0 0 -2.051401 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051401 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376300 -37.910408 60.879720 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.104175 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.472803 0.000000 0.000000 0.142886 + 3 H 0.000000 0.000000 -4.631373 0.000000 0.000000 -0.142887 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3285537716484590 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3981960401 1.57D-05 1.26D-05 18.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.398196040138 + One-electron energy = -2.774912589456 + Two-electron energy = 0.783538061665 + Nuclear repulsion energy = 0.593178487652 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3702 + 2 -0.0802 + 3 0.2474 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.701914D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624304 2 H s 3 0.624303 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015280D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.474367D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834992 2 H s 3 -0.834989 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.881223296322 0.000000000000 0.000000000000 + 0.000000000000 59.881223296322 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.096735 0.000000 + + 2 2 0 0 -2.060386 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060386 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408787 -37.820073 59.416291 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096769 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.695536 0.000000 0.000000 0.163259 + 3 H 0.000000 0.000000 -4.401233 0.000000 0.000000 -0.163259 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3981960401384561 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4618117910 1.93D-05 1.81D-05 18.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.461811790955 + One-electron energy = -2.923869309415 + Two-electron energy = 0.809863758834 + Nuclear repulsion energy = 0.652193759626 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4184 + 2 -0.0801 + 3 0.3293 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.183873D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603744 2 H s 3 0.603744 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006535D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.293394D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.892087 2 H s 3 -0.892085 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.921755774703 0.000000000000 0.000000000000 + 0.000000000000 58.921755774703 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.096920 0.000000 + + 2 2 0 0 -2.060091 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060091 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.469769 -37.822145 58.464273 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096938 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.885434 0.000000 0.000000 0.169393 + 3 H 0.000000 0.000000 -4.211503 0.000000 0.000000 -0.169393 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4618117909551385 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5216601508 6.94D-05 6.62D-05 18.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521660150787 + One-electron energy = -3.092657707172 + Two-electron energy = 0.840196234057 + Nuclear repulsion energy = 0.730801322328 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4725 + 2 -0.0799 + 3 0.4331 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.725121D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582390 2 H s 3 0.582390 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993858D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.330774D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.975112 2 H s 3 -0.975111 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.157273382146 0.000000000000 0.000000000000 + 0.000000000000 58.157273382146 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.098102 0.000000 + + 2 2 0 0 -2.051520 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051520 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553351 -37.836469 57.705726 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.098111 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.067912 0.000000 0.000000 0.155190 + 3 H 0.000000 0.000000 -4.030199 0.000000 0.000000 -0.155190 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5216601507872642 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5728065439 6.25D-05 6.07D-05 18.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.572806543898 + One-electron energy = -3.308618935436 + Two-electron energy = 0.877589476300 + Nuclear repulsion energy = 0.858222915239 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5432 + 2 -0.0798 + 3 0.5861 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.431843D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.558713 2 H s 3 0.558713 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.976862D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.861126D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.120473 2 H s 3 -1.120472 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.411000259885 0.000000000000 0.000000000000 + 0.000000000000 57.411000259885 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.095698 0.000000 + + 2 2 0 0 -2.033266 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033266 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.662118 -37.807100 56.965247 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.095702 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.263993 0.000000 0.000000 0.091101 + 3 H 0.000000 0.000000 -3.831710 0.000000 0.000000 -0.091101 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5728065438977465 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840426409 9.12D-05 8.95D-05 18.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584042640857 + One-electron energy = -3.437043944372 + Two-electron energy = 0.892023730437 + Nuclear repulsion energy = 0.960977573079 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5930 + 2 -0.0796 + 3 0.7079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.930386D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545157 2 H s 3 0.545157 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961628D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.078961D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.254701 2 H s 3 -1.254701 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.830867659305 0.000000000000 0.000000000000 + 0.000000000000 61.830867659305 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.348844 0.000000 + + 2 2 0 0 -2.018946 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018946 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729173 -40.957352 61.350798 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.348845 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.507695 0.000000 0.000000 -0.007285 + 3 H 0.000000 0.000000 -3.841150 0.000000 0.000000 0.007285 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840426408572297 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840602863 4.05D-05 3.48D-05 18.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584060286346 + One-electron energy = -3.415647836800 + Two-electron energy = 0.881965913929 + Nuclear repulsion energy = 0.949621636526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5924 + 2 -0.0796 + 3 0.7063 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.924203D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545310 2 H s 3 0.545310 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957249D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.063025D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.252837 2 H s 3 -1.252837 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.874206017897 0.000000000000 0.000000000000 + 0.000000000000 67.874206017897 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.656051 0.000000 + + 2 2 0 0 -2.019123 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019123 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728405 -44.952540 67.347214 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.656051 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.659935 0.000000 0.000000 -0.005667 + 3 H 0.000000 0.000000 -3.996116 0.000000 0.000000 0.005667 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840602863455655 + neb: sum0a,sum0b,sum0,sum0_old= 1.2638038322383274E-002 1.1125656136464657E-002 1.1125656136464657E-002 1.2638038322383274E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 2.5993877813820041E-002 + + neb: Path Energy # 13 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840793631592223 + neb: 3 -1.5840782699373122 + neb: 4 -1.5840755987814408 + neb: 5 -1.5441764329435319 + neb: 6 -1.4840852752520706 + neb: 7 -1.4246265175983470 + neb: 8 -1.3693029830665613 + neb: 9 -1.3198239959286062 + neb: 10 -1.2768213102584189 + neb: 11 -1.2401998839752741 + neb: 12 -1.2094409752347799 + neb: 13 -1.1838343997573171 + neb: 14 -1.1626393404619781 + neb: 15 -1.1451703365320665 + neb: 16 -1.1308270826873952 + neb: 17 -1.1191157772947182 + neb: 18 -1.1096895176783343 + neb: 19 -1.1020714344670755 + neb: 20 -1.0960314312605923 + neb: 21 -1.0914781093595527 + neb: 22 -1.0887530087420898 + neb: 23 -1.2811253093176482 + neb: 24 -1.3285537716484590 + neb: 25 -1.3981960401384561 + neb: 26 -1.4618117909551385 + neb: 27 -1.5216601507872642 + neb: 28 -1.5728065438977465 + neb: 29 -1.5840426408572297 + neb: 30 -1.5840602863455655 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584079 +H 0.000000 0.000000 2.115894 +H 0.000000 0.000000 1.406517 +H 0.000000 0.000000 -3.522411 + 3 +energy= -1.584078 +H 0.000000 0.000000 2.027891 +H 0.000000 0.000000 1.318695 +H 0.000000 0.000000 -3.346586 + 3 +energy= -1.584076 +H 0.000000 0.000000 1.926816 +H 0.000000 0.000000 1.211123 +H 0.000000 0.000000 -3.137938 + 3 +energy= -1.544176 +H 0.000000 0.000000 2.015774 +H 0.000000 0.000000 1.057955 +H 0.000000 0.000000 -3.073730 + 3 +energy= -1.484085 +H 0.000000 0.000000 2.107158 +H 0.000000 0.000000 0.946187 +H 0.000000 0.000000 -3.053345 + 3 +energy= -1.424627 +H 0.000000 0.000000 2.193072 +H 0.000000 0.000000 0.845729 +H 0.000000 0.000000 -3.038801 + 3 +energy= -1.369303 +H 0.000000 0.000000 2.276420 +H 0.000000 0.000000 0.748992 +H 0.000000 0.000000 -3.025411 + 3 +energy= -1.319824 +H 0.000000 0.000000 2.357949 +H 0.000000 0.000000 0.653797 +H 0.000000 0.000000 -3.011746 + 3 +energy= -1.276821 +H 0.000000 0.000000 2.437752 +H 0.000000 0.000000 0.559318 +H 0.000000 0.000000 -2.997071 + 3 +energy= -1.240200 +H 0.000000 0.000000 2.515791 +H 0.000000 0.000000 0.465092 +H 0.000000 0.000000 -2.980883 + 3 +energy= -1.209441 +H 0.000000 0.000000 2.592024 +H 0.000000 0.000000 0.370763 +H 0.000000 0.000000 -2.962787 + 3 +energy= -1.183834 +H 0.000000 0.000000 2.666426 +H 0.000000 0.000000 0.276054 +H 0.000000 0.000000 -2.942479 + 3 +energy= -1.162639 +H 0.000000 0.000000 2.738975 +H 0.000000 0.000000 0.180772 +H 0.000000 0.000000 -2.919747 + 3 +energy= -1.145170 +H 0.000000 0.000000 2.809670 +H 0.000000 0.000000 0.084807 +H 0.000000 0.000000 -2.894477 + 3 +energy= -1.130827 +H 0.000000 0.000000 2.878527 +H 0.000000 0.000000 -0.011880 +H 0.000000 0.000000 -2.866647 + 3 +energy= -1.119116 +H 0.000000 0.000000 2.945419 +H 0.000000 0.000000 -0.109106 +H 0.000000 0.000000 -2.836312 + 3 +energy= -1.109690 +H 0.000000 0.000000 3.008483 +H 0.000000 0.000000 -0.206839 +H 0.000000 0.000000 -2.801644 + 3 +energy= -1.102071 +H 0.000000 0.000000 3.069134 +H 0.000000 0.000000 -0.304919 +H 0.000000 0.000000 -2.764215 + 3 +energy= -1.096031 +H 0.000000 0.000000 3.126374 +H 0.000000 0.000000 -0.403162 +H 0.000000 0.000000 -2.723212 + 3 +energy= -1.091478 +H 0.000000 0.000000 3.178948 +H 0.000000 0.000000 -0.501362 +H 0.000000 0.000000 -2.677586 + 3 +energy= -1.088753 +H 0.000000 0.000000 3.223103 +H 0.000000 0.000000 -0.598683 +H 0.000000 0.000000 -2.624420 + 3 +energy= -1.281125 +H 0.000000 0.000000 3.229764 +H 0.000000 0.000000 -0.684972 +H 0.000000 0.000000 -2.544792 + 3 +energy= -1.328554 +H 0.000000 0.000000 3.230189 +H 0.000000 0.000000 -0.779373 +H 0.000000 0.000000 -2.450816 + 3 +energy= -1.398196 +H 0.000000 0.000000 3.226270 +H 0.000000 0.000000 -0.897239 +H 0.000000 0.000000 -2.329031 + 3 +energy= -1.461812 +H 0.000000 0.000000 3.226359 +H 0.000000 0.000000 -0.997728 +H 0.000000 0.000000 -2.228631 + 3 +energy= -1.521660 +H 0.000000 0.000000 3.226980 +H 0.000000 0.000000 -1.094292 +H 0.000000 0.000000 -2.132689 + 3 +energy= -1.572807 +H 0.000000 0.000000 3.225705 +H 0.000000 0.000000 -1.198053 +H 0.000000 0.000000 -2.027653 + 3 +energy= -1.584043 +H 0.000000 0.000000 3.359663 +H 0.000000 0.000000 -1.327014 +H 0.000000 0.000000 -2.032648 + 3 +energy= -1.584060 +H 0.000000 0.000000 3.522229 +H 0.000000 0.000000 -1.407576 +H 0.000000 0.000000 -2.114653 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 13 -1.382846 -1.145170 -1.584079 -1.088753 0.02599 0.00631 0.00902 0.03484 18.2 + + + it,converged= 13 F + neb: iteration # 14 + neb: using fixed point + neb: ||,= 5.8060755238966449E-002 0.17515267876128640 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840813771 4.36D-05 4.09D-05 18.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584081377050 + One-electron energy = -3.412388101317 + Two-electron energy = 0.881475803277 + Nuclear repulsion energy = 0.946830920990 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5913 + 2 -0.0796 + 3 0.7034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.912796D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545594 1 H s 2 0.545594 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957433D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.033690D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249412 1 H s 2 -1.249412 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.872042587375 0.000000000000 0.000000000000 + 0.000000000000 67.872042587375 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.655606 -0.000000 + + 2 2 0 0 -2.019451 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019451 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726981 -44.946612 67.345067 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998412 0.000000 0.000000 -0.002713 + 2 H 0.000000 0.000000 2.657194 0.000000 0.000000 0.002714 + 3 H 0.000000 0.000000 -6.655606 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840813770500812 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840771524 2.20D-05 1.96D-05 18.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584077152355 + One-electron energy = -3.435481435484 + Two-electron energy = 0.892689578746 + Nuclear repulsion energy = 0.958714704383 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915871D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545517 1 H s 2 0.545517 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962526D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.041593D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250333 1 H s 2 -1.250334 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.096673460456 0.000000000000 0.000000000000 + 0.000000000000 61.096673460456 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.310027 -0.000000 + + 2 2 0 0 -2.019363 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019363 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727363 -40.465982 60.622304 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.824944 0.000000 0.000000 -0.003506 + 2 H 0.000000 0.000000 2.485085 0.000000 0.000000 0.003506 + 3 H 0.000000 0.000000 -6.310029 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840771523550659 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836367218 4.57D-05 4.56D-05 18.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583636721772 + One-electron energy = -3.486147428302 + Two-electron energy = 0.910504167999 + Nuclear repulsion energy = 0.992006538531 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5991 + 2 -0.0797 + 3 0.7236 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.990758D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.543678 1 H s 2 0.543678 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968487D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.235705D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.273201 1 H s 2 -1.273202 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.620641668384 0.000000000000 0.000000000000 + 0.000000000000 53.620641668384 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.907623 -0.000000 + + 2 2 0 0 -2.017214 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017214 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.736594 -35.549587 53.204318 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.607345 0.000000 0.000000 -0.023707 + 2 H 0.000000 0.000000 2.300284 0.000000 0.000000 0.023707 + 3 H 0.000000 0.000000 -5.907629 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5836367217718093 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5491729850 1.61D-04 1.49D-04 18.6 + 2 -1.5491729562 1.43D-06 1.32D-06 18.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.549172956188 + One-electron energy = -3.217683266086 + Two-electron energy = 0.870715037686 + Nuclear repulsion energy = 0.797795272212 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5045 + 2 -0.0800 + 3 0.4998 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.044911D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.571022 1 H s 2 0.571022 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996968D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.998058D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.035204 1 H s 2 -1.035206 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.748505363271 0.000000000000 0.000000000000 + 0.000000000000 51.748505363271 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.760424 -0.000000 + + 2 2 0 0 -2.043848 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043848 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.603874 -33.832236 51.346717 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.766956 0.000000 0.000000 0.134073 + 2 H 0.000000 0.000000 1.993492 0.000000 0.000000 -0.134073 + 3 H 0.000000 0.000000 -5.760447 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5491729561881953 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4882645698 2.15D-04 1.86D-04 18.7 + 2 -1.4882645427 1.67D-06 1.44D-06 18.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.488264542710 + One-electron energy = -3.023232887656 + Two-electron energy = 0.837174916924 + Nuclear repulsion energy = 0.697793428022 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4407 + 2 -0.0802 + 3 0.3707 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.407059D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594659 1 H s 2 0.594659 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017155D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.706804D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.923667 1 H s 2 -0.923672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.896866165862 0.000000000000 0.000000000000 + 0.000000000000 51.896866165862 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 5.723696 -0.000000 + + 2 2 0 0 -2.057418 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057418 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503204 -33.410732 51.493926 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.946310 0.000000 0.000000 0.166476 + 2 H 0.000000 0.000000 1.777438 0.000000 0.000000 -0.166475 + 3 H 0.000000 0.000000 -5.723747 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4882645427099803 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4281460894 1.46D-04 1.21D-04 18.7 + 2 -1.4281460497 8.27D-07 6.60D-07 18.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.428146049723 + One-electron energy = -2.874763967465 + Two-electron energy = 0.811407466146 + Nuclear repulsion energy = 0.635210451596 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3922 + 2 -0.0803 + 3 0.2835 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.921715D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614799 1 H s 2 0.614799 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030957D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.835180D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.859272 1 H s 2 -0.859282 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.305768927817 0.000000000000 0.000000000000 + 0.000000000000 52.305768927817 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000026 5.698523 -0.000000 + + 2 2 0 0 -2.061284 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061284 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.434040 -33.123728 51.899654 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.111883 0.000000 0.000000 0.168030 + 2 H 0.000000 0.000000 1.586742 0.000000 0.000000 -0.168030 + 3 H 0.000000 0.000000 -5.698625 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4281460497226970 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3722943120 1.75D-04 1.39D-04 18.7 + 2 -1.3722942737 7.34D-07 4.93D-07 18.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.372294273741 + One-electron energy = -2.754236220540 + Two-electron energy = 0.791405311361 + Nuclear repulsion energy = 0.590536635438 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3519 + 2 -0.0804 + 3 0.2190 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.518698D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632329 1 H s 2 0.632330 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039499D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.190299D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816751 1 H s 2 -0.816769 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.840183577834 0.000000000000 0.000000000000 + 0.000000000000 52.840183577834 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000039 5.675437 -0.000000 + + 2 2 0 0 -2.058173 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058173 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392011 -32.862112 52.429919 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.271475 0.000000 0.000000 0.157013 + 2 H 0.000000 0.000000 1.404154 0.000000 0.000000 -0.157012 + 3 H 0.000000 0.000000 -5.675629 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3722942737408790 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3223377564 2.08D-04 1.60D-04 18.8 + 2 -1.3223377776 1.12D-06 1.10D-06 18.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.322337777644 + One-electron energy = -2.655435778785 + Two-electron energy = 0.776210502027 + Nuclear repulsion energy = 0.556887499114 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3177 + 2 -0.0804 + 3 0.1699 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.176507D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647422 1 H s 2 0.647425 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043209D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.699243D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.787041 1 H s 2 -0.787073 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.462555751390 0.000000000000 0.000000000000 + 0.000000000000 53.462555751390 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000055 5.651759 -0.000000 + + 2 2 0 0 -2.050140 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050140 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375416 -32.595696 53.047459 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.427278 0.000000 0.000000 0.140560 + 2 H 0.000000 0.000000 1.224840 0.000000 0.000000 -0.140557 + 3 H 0.000000 0.000000 -5.652118 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3223377776436509 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2789068925 2.45D-04 1.82D-04 18.8 + 2 -1.2789068658 3.18D-06 3.18D-06 18.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278906865840 + One-electron energy = -2.574843526275 + Two-electron energy = 0.765045254959 + Nuclear repulsion energy = 0.530891405475 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2885 + 2 -0.0804 + 3 0.1320 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.885319D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660178 1 H s 2 0.660183 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042524D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.320271D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765662 1 H s 2 -0.765718 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.151022916100 0.000000000000 0.000000000000 + 0.000000000000 54.151022916100 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.626118 -0.000000 + + 2 2 0 0 -2.039088 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039088 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381917 -32.309749 53.730581 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.579698 0.000000 0.000000 0.122397 + 2 H 0.000000 0.000000 1.047075 0.000000 0.000000 -0.122391 + 3 H 0.000000 0.000000 -5.626773 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2789068658402629 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2419125205 2.84D-04 2.06D-04 18.8 + 2 -1.2419125046 8.01D-06 7.98D-06 18.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.241912504577 + One-electron energy = -2.509699547626 + Two-electron energy = 0.757218478714 + Nuclear repulsion energy = 0.510568564335 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2638 + 2 -0.0804 + 3 0.1025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.638246D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670752 1 H s 2 0.670761 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037948D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.024911D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750002 1 H s 2 -0.750101 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.889342474239 0.000000000000 0.000000000000 + 0.000000000000 54.889342474239 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000100 5.597510 -0.000000 + + 2 2 0 0 -2.026641 -0.649499 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026641 -0.649499 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408072 -31.994388 54.463168 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.728753 0.000000 0.000000 0.104575 + 2 H 0.000000 0.000000 0.869933 0.000000 0.000000 -0.104565 + 3 H 0.000000 0.000000 -5.598686 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2419125045774608 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2108356603 3.25D-04 2.30D-04 18.9 + 2 -1.2108356585 1.25D-06 1.03D-06 18.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.210835658496 + One-electron energy = -2.457654315145 + Two-electron energy = 0.752161580907 + Nuclear repulsion energy = 0.494657075742 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2429 + 2 -0.0803 + 3 0.0793 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.429252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679344 1 H s 2 0.679371 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029882D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999923 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.926203D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738416 1 H s 2 -0.738576 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.664757916963 0.000000000000 0.000000000000 + 0.000000000000 55.664757916963 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000069 5.565038 -0.000000 + + 2 2 0 0 -2.014034 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014034 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.449265 -31.641963 55.232563 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.874413 0.000000 0.000000 0.088211 + 2 H 0.000000 0.000000 0.692707 0.000000 0.000000 -0.088193 + 3 H 0.000000 0.000000 -5.567120 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2108356584964393 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1849604531 3.65D-04 2.62D-04 18.9 + 2 -1.1849604684 4.53D-06 4.44D-06 18.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184960468362 + One-electron energy = -2.416719165195 + Two-electron energy = 0.749433265688 + Nuclear repulsion energy = 0.482325431144 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2253 + 2 -0.0802 + 3 0.0608 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.252861D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686187 1 H s 2 0.686237 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018760D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999868 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.083073D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729792 1 H s 2 -0.730061 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.467564403697 0.000000000000 0.000000000000 + 0.000000000000 56.467564403697 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000029 5.527834 -0.000000 + + 2 2 0 0 -2.002121 -0.649443 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002121 -0.649443 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.501080 -31.246707 56.029136 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.016658 0.000000 0.000000 0.073795 + 2 H 0.000000 0.000000 0.514819 0.000000 0.000000 -0.073763 + 3 H 0.000000 0.000000 -5.531477 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1849604683624197 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1635387303 4.04D-04 2.93D-04 18.9 + 2 -1.1635387647 7.72D-07 5.84D-07 18.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163538764695 + One-electron energy = -2.385267759771 + Two-electron energy = 0.748708573881 + Nuclear repulsion energy = 0.473020421196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2104 + 2 -0.0800 + 3 0.0461 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.104316D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691510 1 H s 2 0.691594 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004660D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999776 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.608791D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723349 1 H s 2 -0.723808 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.290999231170 0.000000000000 0.000000000000 + 0.000000000000 57.290999231170 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 5.484997 -0.000000 + + 2 2 0 0 -1.991431 -0.649385 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991431 -0.649385 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.558928 -30.805003 56.846178 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.155468 0.000000 0.000000 0.061397 + 2 H 0.000000 0.000000 0.335847 0.000000 0.000000 -0.061343 + 3 H 0.000000 0.000000 -5.491315 0.000000 0.000000 -0.000054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1635387646946458 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1458792967 4.42D-04 3.22D-04 19.0 + 2 -1.1458793520 9.24D-07 7.14D-07 19.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145879351972 + One-electron energy = -2.362021437236 + Two-electron energy = 0.749765764214 + Nuclear repulsion energy = 0.466376321050 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1980 + 2 -0.0799 + 3 0.0342 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.979684D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695528 1 H s 2 0.695674 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987070D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999620 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.422495D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718510 1 H s 2 -0.719285 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.131169763713 0.000000000000 0.000000000000 + 0.000000000000 58.131169763713 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000146 5.435480 -0.000000 + + 2 2 0 0 -1.982241 -0.649290 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982241 -0.649290 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.618483 -30.315697 57.679825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.290827 0.000000 0.000000 0.050871 + 2 H 0.000000 0.000000 0.155528 0.000000 0.000000 -0.050780 + 3 H 0.000000 0.000000 -5.446355 0.000000 0.000000 -0.000091 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1458793519716153 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1313800837 4.77D-04 3.49D-04 19.0 + 2 -1.1313801569 8.61D-07 6.49D-07 19.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131380156911 + One-electron energy = -2.346019072085 + Two-electron energy = 0.752478143907 + Nuclear repulsion energy = 0.462160771267 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1876 + 2 -0.0796 + 3 0.0247 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.875853D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698428 1 H s 2 0.698680 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964856D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999357 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.466384D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714817 1 H s 2 -0.716120 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.986606052280 0.000000000000 0.000000000000 + 0.000000000000 58.986606052280 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000338 5.377869 -0.000000 + + 2 2 0 0 -1.974643 -0.649137 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974643 -0.649137 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.676753 -29.780381 58.528620 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.422718 0.000000 0.000000 0.042012 + 2 H 0.000000 0.000000 -0.026233 0.000000 0.000000 -0.041857 + 3 H 0.000000 0.000000 -5.396486 0.000000 0.000000 -0.000154 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1313801569108641 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1195482601 5.09D-04 3.72D-04 19.0 + 2 -1.1195483566 1.21D-06 9.63D-07 19.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119548356607 + One-electron energy = -2.336616937058 + Two-electron energy = 0.756814409300 + Nuclear repulsion energy = 0.460254171151 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1791 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790636D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700347 1 H s 2 0.700779 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935977D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998914 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.702371D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711882 1 H s 2 -0.714071 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.853273575123 0.000000000000 0.000000000000 + 0.000000000000 59.853273575123 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000583 5.309981 -0.000000 + + 2 2 0 0 -1.968629 -0.648896 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968629 -0.648896 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731796 -29.203359 59.388558 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.550771 0.000000 0.000000 0.034636 + 2 H 0.000000 0.000000 -0.209068 0.000000 0.000000 -0.034374 + 3 H 0.000000 0.000000 -5.341703 0.000000 0.000000 -0.000262 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1195483566072744 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100401405 5.60D-04 4.07D-04 19.1 + 2 -1.1100403837 1.74D-06 1.42D-06 19.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110040383700 + One-electron energy = -2.334119541350 + Two-electron energy = 0.763131880124 + Nuclear repulsion energy = 0.460947277526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1723 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723345D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701324 1 H s 2 0.702070 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.897037D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998143 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.115008D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713034 2 H s 1 0.709332 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.643358533118 0.000000000000 0.000000000000 + 0.000000000000 60.643358533118 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000783 5.223658 0.000000 + + 2 2 0 0 -1.964175 -0.648518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964175 -0.648518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782764 -28.549718 60.172509 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.671039 0.000000 0.000000 0.028626 + 2 H 0.000000 0.000000 -0.393033 0.000000 0.000000 -0.028170 + 3 H 0.000000 0.000000 -5.278006 0.000000 0.000000 -0.000456 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100403837000776 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023622226 6.17D-04 4.45D-04 19.1 + 2 -1.1023625373 2.48D-06 2.09D-06 19.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102362537323 + One-electron energy = -2.337781316565 + Two-electron energy = 0.771420470919 + Nuclear repulsion energy = 0.463998308323 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672564D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701326 1 H s 2 0.702631 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.843412D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996793 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.896920D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712987 2 H s 1 0.706712 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.428182115137 0.000000000000 0.000000000000 + 0.000000000000 61.428182115137 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000691 5.115462 0.000000 + + 2 2 0 0 -1.961142 -0.647945 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961142 -0.647945 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831180 -27.870255 60.951239 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.786598 0.000000 0.000000 0.023731 + 2 H 0.000000 0.000000 -0.577682 0.000000 0.000000 -0.022911 + 3 H 0.000000 0.000000 -5.208916 0.000000 0.000000 -0.000820 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023625373230983 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0962925103 7.03D-04 5.01D-04 19.2 + 2 -1.0962929575 3.42D-06 3.02D-06 19.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096292957490 + One-electron energy = -2.348257326676 + Two-electron energy = 0.782238626322 + Nuclear repulsion energy = 0.469725742863 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1640 + 2 -0.0777 + 3 0.0045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640260D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700033 1 H s 2 0.702389 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.769842D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994314 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.515392D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714142 2 H s 1 0.703393 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.158418129869 0.000000000000 0.000000000000 + 0.000000000000 62.158418129869 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000307 4.969288 0.000000 + + 2 2 0 0 -1.959583 -0.647096 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959583 -0.647096 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879178 -27.168947 61.675805 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.895090 0.000000 0.000000 0.019805 + 2 H 0.000000 0.000000 -0.762634 0.000000 0.000000 -0.018252 + 3 H 0.000000 0.000000 -5.132456 0.000000 0.000000 -0.001552 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0962929574902731 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917415260 8.40D-04 5.96D-04 19.2 + 2 -1.0917422691 4.13D-06 4.08D-06 19.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091742269103 + One-electron energy = -2.366886323089 + Two-electron energy = 0.796555750025 + Nuclear repulsion energy = 0.478588303961 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1633 + 2 -0.0767 + 3 0.0048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.632540D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701072 2 H s 1 0.696537 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.672907D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989374 3 H s 1 -0.165655 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.769916D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717038 2 H s 1 0.698148 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.780995000866 0.000000000000 0.000000000000 + 0.000000000000 62.780995000866 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003593 4.751092 0.000000 + + 2 2 0 0 -1.959825 -0.645880 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959825 -0.645880 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929752 -26.478711 62.293548 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.993986 0.000000 0.000000 0.016680 + 2 H 0.000000 0.000000 -0.947390 0.000000 0.000000 -0.013507 + 3 H 0.000000 0.000000 -5.046596 0.000000 0.000000 -0.003173 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917422691033183 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0890822992 1.10D-03 7.95D-04 19.2 + 2 -1.0890841064 1.19D-05 1.13D-05 19.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089084106433 + One-electron energy = -2.397662230190 + Two-electron energy = 0.816946341132 + Nuclear repulsion energy = 0.491631782625 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1671 + 2 -0.0756 + 3 0.0101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.670641D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697790 2 H s 1 0.687549 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.562764D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.977314 3 H s 1 -0.234247 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.013247D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723098 2 H s 1 0.687323 1 H s + 3 0.204031 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.133310695608 0.000000000000 0.000000000000 + 0.000000000000 63.133310695608 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.012159 4.352056 0.000000 + + 2 2 0 0 -1.963287 -0.644248 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963287 -0.644248 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981217 -25.897270 62.643128 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.075374 0.000000 0.000000 0.014193 + 2 H 0.000000 0.000000 -1.130087 0.000000 0.000000 -0.006642 + 3 H 0.000000 0.000000 -4.945287 0.000000 0.000000 -0.007551 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0890841064329115 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2824767159 1.39D-04 1.04D-04 19.3 + 2 -1.2824767258 4.08D-07 4.07D-07 19.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282476725841 + One-electron energy = -2.541233638999 + Two-electron energy = 0.745973921765 + Nuclear repulsion energy = 0.512782991393 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2909 + 2 -0.0802 + 3 0.1350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.909043D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659156 2 H s 3 0.659154 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018182D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.349701D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.767321 2 H s 3 -0.767311 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.222298049382 0.000000000000 0.000000000000 + 0.000000000000 62.222298049382 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.088187 0.000000 + + 2 2 0 0 -2.040126 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040126 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380544 -37.717068 61.739189 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088321 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.292346 0.000000 0.000000 0.124010 + 3 H 0.000000 0.000000 -4.795975 0.000000 0.000000 -0.124012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2824767258411693 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3305361670 4.27D-05 3.48D-05 19.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.330536166964 + One-electron energy = -2.634363945671 + Two-electron energy = 0.760245347851 + Nuclear repulsion energy = 0.543582430856 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3232 + 2 -0.0802 + 3 0.1775 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.231898D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.644983 2 H s 3 0.644983 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019495D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.775184D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.791517 2 H s 3 -0.791511 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.066032564530 0.000000000000 0.000000000000 + 0.000000000000 61.066032564530 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.090753 0.000000 + + 2 2 0 0 -2.051791 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051791 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376638 -37.747605 60.591901 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090825 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.473047 0.000000 0.000000 0.143612 + 3 H 0.000000 0.000000 -4.617779 0.000000 0.000000 -0.143613 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3305361669636864 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3993166808 3.58D-05 2.91D-05 19.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.399316680812 + One-electron energy = -2.778186604713 + Two-electron energy = 0.784367977301 + Nuclear repulsion energy = 0.594501946600 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3710 + 2 -0.0802 + 3 0.2487 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.709967D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623953 2 H s 3 0.623952 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015633D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.487204D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.835834 2 H s 3 -0.835831 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.666028759232 0.000000000000 0.000000000000 + 0.000000000000 59.666028759232 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.086065 0.000000 + + 2 2 0 0 -2.060451 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060451 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409621 -37.690082 59.202767 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086099 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.693631 0.000000 0.000000 0.163488 + 3 H 0.000000 0.000000 -4.392468 0.000000 0.000000 -0.163488 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3993166808121935 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4637669789 3.01D-05 2.80D-05 19.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463766978912 + One-electron energy = -2.929559525103 + Two-electron energy = 0.811120143459 + Nuclear repulsion energy = 0.654672402732 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4200 + 2 -0.0801 + 3 0.3322 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.199758D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603086 2 H s 3 0.603086 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006579D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.322123D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894220 2 H s 3 -0.894218 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.713795387881 0.000000000000 0.000000000000 + 0.000000000000 58.713795387881 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.087095 0.000000 + + 2 2 0 0 -2.059948 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059948 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472075 -37.702440 58.257927 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087113 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.886294 0.000000 0.000000 0.169313 + 3 H 0.000000 0.000000 -4.200819 0.000000 0.000000 -0.169313 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4637669789116785 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5241177846 7.56D-05 7.25D-05 19.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524117784584 + One-electron energy = -3.101350975847 + Two-electron energy = 0.841966083460 + Nuclear repulsion energy = 0.735267107804 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4751 + 2 -0.0799 + 3 0.4383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.750906D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581435 2 H s 3 0.581435 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993527D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.383100D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.979635 2 H s 3 -0.979634 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.955585508626 0.000000000000 0.000000000000 + 0.000000000000 57.955585508626 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.088855 0.000000 + + 2 2 0 0 -2.050955 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050955 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557456 -37.723775 57.505604 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088864 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.071240 0.000000 0.000000 0.153877 + 3 H 0.000000 0.000000 -4.017624 0.000000 0.000000 -0.153877 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5241177845835607 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5747026781 6.84D-05 6.71D-05 19.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.574702678101 + One-electron energy = -3.322248746915 + Two-electron energy = 0.880092222995 + Nuclear repulsion energy = 0.867453845819 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5475 + 2 -0.0798 + 3 0.5962 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.475002D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.557440 2 H s 3 0.557440 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.976121D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.961534D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.130924 2 H s 3 -1.130924 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.184505177877 0.000000000000 0.000000000000 + 0.000000000000 57.184505177877 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.085234 0.000000 + + 2 2 0 0 -2.032039 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032039 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668308 -37.679646 56.740511 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.085239 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.269537 0.000000 0.000000 0.084788 + 3 H 0.000000 0.000000 -3.815702 0.000000 0.000000 -0.084788 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5747026781008140 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840525212 9.37D-05 9.18D-05 19.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584052521173 + One-electron energy = -3.436288033929 + Two-electron energy = 0.891972366981 + Nuclear repulsion energy = 0.960263145775 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5927 + 2 -0.0796 + 3 0.7071 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.927115D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545238 2 H s 3 0.545238 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961731D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.070529D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.253714 2 H s 3 -1.253714 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.779709077034 0.000000000000 0.000000000000 + 0.000000000000 61.779709077034 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.346077 0.000000 + + 2 2 0 0 -2.019040 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019040 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728766 -40.922230 61.300036 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.346078 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.505591 0.000000 0.000000 -0.006428 + 3 H 0.000000 0.000000 -3.840487 0.000000 0.000000 0.006428 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840525211726586 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840672659 4.02D-05 3.44D-05 19.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584067265902 + One-electron energy = -3.414709774496 + Two-electron energy = 0.881796509414 + Nuclear repulsion energy = 0.948845999181 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5921 + 2 -0.0796 + 3 0.7055 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.921205D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545384 2 H s 3 0.545384 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957280D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.055308D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.251935 2 H s 3 -1.251935 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.900632909155 0.000000000000 0.000000000000 + 0.000000000000 67.900632909155 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.657275 0.000000 + + 2 2 0 0 -2.019210 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019210 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728031 -44.968842 67.373436 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.657276 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.659886 0.000000 0.000000 -0.004887 + 3 H 0.000000 0.000000 -3.997390 0.000000 0.000000 0.004887 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840672659019375 + neb: sum0a,sum0b,sum0,sum0_old= 1.1125656136464657E-002 1.0414132220925637E-002 1.0414132220925637E-002 1.1125656136464657E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 2.3060339939878580E-002 + + neb: Path Energy # 14 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840813770500812 + neb: 3 -1.5840771523550659 + neb: 4 -1.5836367217718093 + neb: 5 -1.5491729561881953 + neb: 6 -1.4882645427099803 + neb: 7 -1.4281460497226970 + neb: 8 -1.3722942737408790 + neb: 9 -1.3223377776436509 + neb: 10 -1.2789068658402629 + neb: 11 -1.2419125045774608 + neb: 12 -1.2108356584964393 + neb: 13 -1.1849604683624197 + neb: 14 -1.1635387646946458 + neb: 15 -1.1458793519716153 + neb: 16 -1.1313801569108641 + neb: 17 -1.1195483566072744 + neb: 18 -1.1100403837000776 + neb: 19 -1.1023625373230983 + neb: 20 -1.0962929574902731 + neb: 21 -1.0917422691033183 + neb: 22 -1.0890841064329115 + neb: 23 -1.2824767258411693 + neb: 24 -1.3305361669636864 + neb: 25 -1.3993166808121935 + neb: 26 -1.4637669789116785 + neb: 27 -1.5241177845835607 + neb: 28 -1.5747026781008140 + neb: 29 -1.5840525211726586 + neb: 30 -1.5840672659019375 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584081 +H 0.000000 0.000000 2.115868 +H 0.000000 0.000000 1.406126 +H 0.000000 0.000000 -3.521994 + 3 +energy= -1.584077 +H 0.000000 0.000000 2.024072 +H 0.000000 0.000000 1.315050 +H 0.000000 0.000000 -3.339122 + 3 +energy= -1.583637 +H 0.000000 0.000000 1.908924 +H 0.000000 0.000000 1.217257 +H 0.000000 0.000000 -3.126181 + 3 +energy= -1.549173 +H 0.000000 0.000000 1.993386 +H 0.000000 0.000000 1.054910 +H 0.000000 0.000000 -3.048296 + 3 +energy= -1.488265 +H 0.000000 0.000000 2.088296 +H 0.000000 0.000000 0.940579 +H 0.000000 0.000000 -3.028875 + 3 +energy= -1.428146 +H 0.000000 0.000000 2.175914 +H 0.000000 0.000000 0.839667 +H 0.000000 0.000000 -3.015581 + 3 +energy= -1.372294 +H 0.000000 0.000000 2.260366 +H 0.000000 0.000000 0.743046 +H 0.000000 0.000000 -3.003413 + 3 +energy= -1.322338 +H 0.000000 0.000000 2.342814 +H 0.000000 0.000000 0.648157 +H 0.000000 0.000000 -2.990971 + 3 +energy= -1.278907 +H 0.000000 0.000000 2.423471 +H 0.000000 0.000000 0.554088 +H 0.000000 0.000000 -2.977559 + 3 +energy= -1.241913 +H 0.000000 0.000000 2.502347 +H 0.000000 0.000000 0.460349 +H 0.000000 0.000000 -2.962696 + 3 +energy= -1.210836 +H 0.000000 0.000000 2.579427 +H 0.000000 0.000000 0.366565 +H 0.000000 0.000000 -2.945992 + 3 +energy= -1.184960 +H 0.000000 0.000000 2.654700 +H 0.000000 0.000000 0.272430 +H 0.000000 0.000000 -2.927130 + 3 +energy= -1.163539 +H 0.000000 0.000000 2.728155 +H 0.000000 0.000000 0.177722 +H 0.000000 0.000000 -2.905877 + 3 +energy= -1.145879 +H 0.000000 0.000000 2.799784 +H 0.000000 0.000000 0.082302 +H 0.000000 0.000000 -2.882086 + 3 +energy= -1.131380 +H 0.000000 0.000000 2.869578 +H 0.000000 0.000000 -0.013882 +H 0.000000 0.000000 -2.855696 + 3 +energy= -1.119548 +H 0.000000 0.000000 2.937340 +H 0.000000 0.000000 -0.110634 +H 0.000000 0.000000 -2.826706 + 3 +energy= -1.110040 +H 0.000000 0.000000 3.000984 +H 0.000000 0.000000 -0.207984 +H 0.000000 0.000000 -2.792999 + 3 +energy= -1.102363 +H 0.000000 0.000000 3.062135 +H 0.000000 0.000000 -0.305696 +H 0.000000 0.000000 -2.756439 + 3 +energy= -1.096293 +H 0.000000 0.000000 3.119546 +H 0.000000 0.000000 -0.403568 +H 0.000000 0.000000 -2.715978 + 3 +energy= -1.091742 +H 0.000000 0.000000 3.171880 +H 0.000000 0.000000 -0.501337 +H 0.000000 0.000000 -2.670542 + 3 +energy= -1.089084 +H 0.000000 0.000000 3.214948 +H 0.000000 0.000000 -0.598016 +H 0.000000 0.000000 -2.616932 + 3 +energy= -1.282477 +H 0.000000 0.000000 3.221800 +H 0.000000 0.000000 -0.683880 +H 0.000000 0.000000 -2.537920 + 3 +energy= -1.330536 +H 0.000000 0.000000 3.223125 +H 0.000000 0.000000 -0.779503 +H 0.000000 0.000000 -2.443622 + 3 +energy= -1.399317 +H 0.000000 0.000000 3.220624 +H 0.000000 0.000000 -0.896230 +H 0.000000 0.000000 -2.324393 + 3 +energy= -1.463767 +H 0.000000 0.000000 3.221160 +H 0.000000 0.000000 -0.998184 +H 0.000000 0.000000 -2.222977 + 3 +energy= -1.524118 +H 0.000000 0.000000 3.222087 +H 0.000000 0.000000 -1.096053 +H 0.000000 0.000000 -2.126034 + 3 +energy= -1.574703 +H 0.000000 0.000000 3.220168 +H 0.000000 0.000000 -1.200987 +H 0.000000 0.000000 -2.019182 + 3 +energy= -1.584053 +H 0.000000 0.000000 3.358199 +H 0.000000 0.000000 -1.325901 +H 0.000000 0.000000 -2.032298 + 3 +energy= -1.584067 +H 0.000000 0.000000 3.522877 +H 0.000000 0.000000 -1.407551 +H 0.000000 0.000000 -2.115327 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 14 -1.385647 -1.145879 -1.584081 -1.089084 0.02306 0.00611 0.01078 0.04806 19.5 + + + it,converged= 14 F + neb: iteration # 15 + neb: using fixed point + neb: ||,= 9.1448212974043180E-002 0.26010417440680100 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840835359 4.43D-05 4.16D-05 19.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083535940 + One-electron energy = -3.411900196885 + Two-electron energy = 0.881430119578 + Nuclear repulsion energy = 0.946386541367 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5911 + 2 -0.0796 + 3 0.7029 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910811D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545643 1 H s 2 0.545643 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957483D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.028593D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248818 1 H s 2 -1.248818 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.845342636501 0.000000000000 0.000000000000 + 0.000000000000 67.845342636501 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.654220 -0.000000 + + 2 2 0 0 -2.019508 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019508 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726733 -44.928165 67.318575 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998158 0.000000 0.000000 -0.002203 + 2 H 0.000000 0.000000 2.656061 0.000000 0.000000 0.002203 + 3 H 0.000000 0.000000 -6.654220 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840835359399033 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840775638 4.23D-05 3.80D-05 19.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584077563813 + One-electron energy = -3.436924400284 + Two-electron energy = 0.893436039747 + Nuclear repulsion energy = 0.959410796724 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915602D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545524 1 H s 2 0.545524 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962902D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.040903D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250253 1 H s 2 -1.250253 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.671466069516 0.000000000000 0.000000000000 + 0.000000000000 60.671466069516 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.287692 -0.000000 + + 2 2 0 0 -2.019371 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019371 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727329 -40.184605 60.200398 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.813836 0.000000 0.000000 -0.003436 + 2 H 0.000000 0.000000 2.473857 0.000000 0.000000 0.003437 + 3 H 0.000000 0.000000 -6.287693 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840775638131057 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5810312378 6.28D-05 6.12D-05 19.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581031237787 + One-electron energy = -3.527152380118 + Two-electron energy = 0.917197944978 + Nuclear repulsion energy = 1.028923197353 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.6129 + 2 -0.0797 + 3 0.7603 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-6.128973D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.540416 1 H s 2 0.540416 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.965930D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.602635D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.317705 1 H s 2 -1.317705 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.164194198130 0.000000000000 0.000000000000 + 0.000000000000 53.164194198130 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.886286 -0.000000 + + 2 2 0 0 -2.013272 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013272 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.753034 -35.297939 52.751414 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.567154 0.000000 0.000000 -0.065879 + 2 H 0.000000 0.000000 2.319137 0.000000 0.000000 0.065879 + 3 H 0.000000 0.000000 -5.886291 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5810312377870568 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5568179694 1.47D-04 1.37D-04 19.9 + 2 -1.5568179246 1.29D-06 1.20D-06 19.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.556817924622 + One-electron energy = -3.256435433302 + Two-electron energy = 0.879424841352 + Nuclear repulsion energy = 0.820192667328 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5152 + 2 -0.0800 + 3 0.5230 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.151596D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.567467 1 H s 2 0.567467 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996547D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.229685D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.057269 1 H s 2 -1.057272 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.354863443935 0.000000000000 0.000000000000 + 0.000000000000 50.354863443935 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.685882 -0.000000 + + 2 2 0 0 -2.041031 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041031 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.620351 -32.979044 49.963896 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.700144 0.000000 0.000000 0.124403 + 2 H 0.000000 0.000000 1.985766 0.000000 0.000000 -0.124404 + 3 H 0.000000 0.000000 -5.685910 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5568179246219820 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4948223561 1.99D-04 1.74D-04 19.9 + 2 -1.4948223100 1.61D-06 1.40D-06 19.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.494822310003 + One-electron energy = -3.047686495880 + Two-electron energy = 0.843532396291 + Nuclear repulsion energy = 0.709331789586 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4466 + 2 -0.0802 + 3 0.3819 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.465667D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592334 1 H s 2 0.592334 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018934D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.818778D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.932558 1 H s 2 -0.932565 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.572243380123 0.000000000000 0.000000000000 + 0.000000000000 50.572243380123 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.651640 -0.000000 + + 2 2 0 0 -2.056498 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056498 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.512287 -32.591167 50.179588 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.890509 0.000000 0.000000 0.165048 + 2 H 0.000000 0.000000 1.761192 0.000000 0.000000 -0.165048 + 3 H 0.000000 0.000000 -5.651701 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4948223100033942 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4336255483 2.45D-04 2.04D-04 20.0 + 2 -1.4336255068 1.46D-06 1.17D-06 20.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.433625506846 + One-electron energy = -2.893564432636 + Two-electron energy = 0.816652931280 + Nuclear repulsion energy = 0.643285994510 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3963 + 2 -0.0803 + 3 0.2906 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.963123D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613029 1 H s 2 0.613030 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033874D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.905578D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.864164 1 H s 2 -0.864176 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.049361176310 0.000000000000 0.000000000000 + 0.000000000000 51.049361176310 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.629948 -0.000000 + + 2 2 0 0 -2.061252 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061252 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.439318 -32.347059 50.653001 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.061327 0.000000 0.000000 0.168570 + 2 H 0.000000 0.000000 1.568742 0.000000 0.000000 -0.168570 + 3 H 0.000000 0.000000 -5.630069 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4336255068461401 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3769430924 2.94D-04 2.34D-04 20.0 + 2 -1.3769430613 1.25D-06 7.86D-07 20.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.376943061324 + One-electron energy = -2.769889565867 + Two-electron energy = 0.795962600408 + Nuclear repulsion energy = 0.596983904135 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3551 + 2 -0.0804 + 3 0.2240 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.551224D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630899 1 H s 2 0.630900 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043086D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.239677D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.819859 1 H s 2 -0.819881 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.644448246332 0.000000000000 0.000000000000 + 0.000000000000 51.644448246332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000048 5.610287 -0.000000 + + 2 2 0 0 -2.058671 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058671 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.394621 -32.127196 51.243468 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.224174 0.000000 0.000000 0.158262 + 2 H 0.000000 0.000000 1.386342 0.000000 0.000000 -0.158260 + 3 H 0.000000 0.000000 -5.610515 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3769430613244038 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3262474893 3.49D-04 2.68D-04 20.1 + 2 -1.3262474756 1.30D-06 1.23D-06 20.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326247475585 + One-electron energy = -2.668855050266 + Two-electron energy = 0.780259246824 + Nuclear repulsion energy = 0.562348327857 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3203 + 2 -0.0805 + 3 0.1735 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.202939D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646256 1 H s 2 0.646259 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047154D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999983 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.735413D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789145 1 H s 2 -0.789184 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.325935666298 0.000000000000 0.000000000000 + 0.000000000000 52.325935666298 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000067 5.590053 -0.000000 + + 2 2 0 0 -2.050950 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050950 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375859 -31.902614 51.919664 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.382621 0.000000 0.000000 0.142030 + 2 H 0.000000 0.000000 1.207852 0.000000 0.000000 -0.142028 + 3 H 0.000000 0.000000 -5.590473 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3262474755847948 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2821550727 4.09D-04 3.05D-04 20.1 + 2 -1.2821550850 7.52D-07 7.37D-07 20.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282155085001 + One-electron energy = -2.586519645224 + Two-electron energy = 0.768694223536 + Nuclear repulsion energy = 0.535670336687 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2907 + 2 -0.0805 + 3 0.1347 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.907041D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659231 1 H s 2 0.659239 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046550D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999970 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.347411D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767136 1 H s 2 -0.767201 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.075017207555 0.000000000000 0.000000000000 + 0.000000000000 53.075017207555 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000084 5.567967 -0.000000 + + 2 2 0 0 -2.040052 -0.649508 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040052 -0.649508 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380568 -31.659829 52.662930 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.537486 0.000000 0.000000 0.123863 + 2 H 0.000000 0.000000 1.031240 0.000000 0.000000 -0.123858 + 3 H 0.000000 0.000000 -5.568725 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2821550850008312 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2445845551 4.74D-04 3.44D-04 20.1 + 2 -1.2445846030 3.13D-06 3.05D-06 20.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244584603006 + One-electron energy = -2.519959724999 + Two-electron energy = 0.760540969992 + Nuclear repulsion energy = 0.514834152001 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2656 + 2 -0.0804 + 3 0.1046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.656183D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669990 1 H s 2 0.670007 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041786D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999949 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.045643D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751056 1 H s 2 -0.751165 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.876892713896 0.000000000000 0.000000000000 + 0.000000000000 53.876892713896 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000085 5.543079 -0.000000 + + 2 2 0 0 -2.027640 -0.649494 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027640 -0.649494 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405235 -31.389704 53.458579 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.688931 0.000000 0.000000 0.105925 + 2 H 0.000000 0.000000 0.855493 0.000000 0.000000 -0.105914 + 3 H 0.000000 0.000000 -5.544424 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2445846030058234 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2130165225 5.41D-04 3.84D-04 20.2 + 2 -1.2130166152 7.16D-07 5.27D-07 20.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.213016615207 + One-electron energy = -2.466728938454 + Two-electron energy = 0.755204955620 + Nuclear repulsion energy = 0.498507367627 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2444 + 2 -0.0803 + 3 0.0809 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.444098D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678742 1 H s 2 0.678771 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033415D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999913 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.086932D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739170 1 H s 2 -0.739354 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.719365760148 0.000000000000 0.000000000000 + 0.000000000000 54.719365760148 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000094 5.514504 -0.000000 + + 2 2 0 0 -2.014991 -0.649472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014991 -0.649472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.445724 -31.084808 54.294511 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.837007 0.000000 0.000000 0.089393 + 2 H 0.000000 0.000000 0.679848 0.000000 0.000000 -0.089374 + 3 H 0.000000 0.000000 -5.516854 0.000000 0.000000 -0.000019 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2130166152068154 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1867262918 6.08D-04 4.35D-04 20.2 + 2 -1.1867264385 1.03D-06 7.75D-07 20.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186726438473 + One-electron energy = -2.424774155808 + Two-electron energy = 0.752229743800 + Nuclear repulsion energy = 0.485817973534 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2265 + 2 -0.0802 + 3 0.0621 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.265149D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685716 1 H s 2 0.685769 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021756D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999853 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.209190D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730326 1 H s 2 -0.730634 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.592606653907 0.000000000000 0.000000000000 + 0.000000000000 55.592606653907 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000070 5.481333 -0.000000 + + 2 2 0 0 -2.002986 -0.649433 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002986 -0.649433 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497133 -30.739045 55.160972 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.981744 0.000000 0.000000 0.074796 + 2 H 0.000000 0.000000 0.503649 0.000000 0.000000 -0.074762 + 3 H 0.000000 0.000000 -5.485393 0.000000 0.000000 -0.000034 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1867264384730059 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1649540575 6.72D-04 4.86D-04 20.2 + 2 -1.1649542653 1.30D-06 1.01D-06 20.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164954265314 + One-electron energy = -2.392424885659 + Two-electron energy = 0.751280753103 + Nuclear repulsion energy = 0.476189867241 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2114 + 2 -0.0801 + 3 0.0471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.114462D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691145 1 H s 2 0.691236 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006894D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999752 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.708709D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723718 1 H s 2 -0.724231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.489189786896 0.000000000000 0.000000000000 + 0.000000000000 56.489189786896 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 5.442583 -0.000000 + + 2 2 0 0 -1.992177 -0.649370 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992177 -0.649370 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554828 -30.348029 56.050594 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.123150 0.000000 0.000000 0.062224 + 2 H 0.000000 0.000000 0.326383 0.000000 0.000000 -0.062166 + 3 H 0.000000 0.000000 -5.449533 0.000000 0.000000 -0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1649542653144245 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1469998504 7.33D-04 5.34D-04 20.3 + 2 -1.1470001256 1.57D-06 1.26D-06 20.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147000125640 + One-electron energy = -2.368377883105 + Two-electron energy = 0.752131029889 + Nuclear repulsion energy = 0.469246727576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1988 + 2 -0.0799 + 3 0.0350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.988035D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695244 1 H s 2 0.695403 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988405D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999586 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.502452D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718751 1 H s 2 -0.719603 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.403957774541 0.000000000000 0.000000000000 + 0.000000000000 57.403957774541 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000115 5.397087 -0.000000 + + 2 2 0 0 -1.982860 -0.649269 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982860 -0.649269 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614679 -29.909515 56.958259 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.261199 0.000000 0.000000 0.051541 + 2 H 0.000000 0.000000 0.147704 0.000000 0.000000 -0.051444 + 3 H 0.000000 0.000000 -5.408903 0.000000 0.000000 -0.000097 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1470001256400981 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1322594478 7.90D-04 5.77D-04 20.3 + 2 -1.1322598901 1.59D-06 1.29D-06 20.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132259890110 + One-electron energy = -2.351669661652 + Two-electron energy = 0.754653865577 + Nuclear repulsion energy = 0.464755905966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1883 + 2 -0.0797 + 3 0.0253 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.882753D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698202 1 H s 2 0.698472 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.965165D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999307 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.531559D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714955 1 H s 2 -0.716369 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.333001658382 0.000000000000 0.000000000000 + 0.000000000000 58.333001658382 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000300 5.343274 -0.000000 + + 2 2 0 0 -1.975144 -0.649108 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975144 -0.649108 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.673498 -29.423671 57.880090 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.395779 0.000000 0.000000 0.042546 + 2 H 0.000000 0.000000 -0.032515 0.000000 0.000000 -0.042382 + 3 H 0.000000 0.000000 -5.363264 0.000000 0.000000 -0.000163 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1322598901097778 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1202417681 8.44D-04 6.16D-04 20.3 + 2 -1.1202422971 2.16D-06 1.83D-06 20.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120242297120 + One-electron energy = -2.341671531847 + Two-electron energy = 0.758823038285 + Nuclear repulsion energy = 0.462606196441 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1796 + 2 -0.0794 + 3 0.0176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.796470D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700155 1 H s 2 0.700613 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935156D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998841 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.757563D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711937 1 H s 2 -0.714281 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.267911144202 0.000000000000 0.000000000000 + 0.000000000000 59.267911144202 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000529 5.278726 -0.000000 + + 2 2 0 0 -1.969033 -0.648858 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969033 -0.648858 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729214 -28.892816 58.807741 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.526310 0.000000 0.000000 0.035059 + 2 H 0.000000 0.000000 -0.213881 0.000000 0.000000 -0.034782 + 3 H 0.000000 0.000000 -5.312428 0.000000 0.000000 -0.000276 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1202422971199422 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1106070803 9.30D-04 6.75D-04 20.4 + 2 -1.1106077571 3.08D-06 2.69D-06 20.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110607757103 + One-electron energy = -2.338819327102 + Two-electron energy = 0.765057742133 + Nuclear repulsion energy = 0.463153827866 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0789 + 3 0.0117 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.728599D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701135 1 H s 2 0.701923 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.894931D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998034 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.165612D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713239 2 H s 1 0.709310 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.104755625142 0.000000000000 0.000000000000 + 0.000000000000 60.104755625142 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000695 5.194231 0.000000 + + 2 2 0 0 -1.964517 -0.648466 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964517 -0.648466 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780878 -28.273404 59.638088 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.648197 0.000000 0.000000 0.028967 + 2 H 0.000000 0.000000 -0.396662 0.000000 0.000000 -0.028486 + 3 H 0.000000 0.000000 -5.251535 0.000000 0.000000 -0.000480 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1106077571029820 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1028369588 1.02D-03 7.38D-04 20.4 + 2 -1.1028378342 4.38D-06 3.95D-06 20.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102837834187 + One-electron energy = -2.342203542159 + Two-electron energy = 0.773284251775 + Nuclear repulsion energy = 0.466081456196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1678 + 2 -0.0784 + 3 0.0074 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.677578D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701113 1 H s 2 0.702485 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.839968D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996624 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.395550D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713212 2 H s 1 0.706604 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.930959533738 0.000000000000 0.000000000000 + 0.000000000000 60.930959533738 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000538 5.087115 0.000000 + + 2 2 0 0 -1.961446 -0.647878 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961446 -0.647878 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.830027 -27.625945 60.457877 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.765153 0.000000 0.000000 0.024004 + 2 H 0.000000 0.000000 -0.580143 0.000000 0.000000 -0.023141 + 3 H 0.000000 0.000000 -5.185010 0.000000 0.000000 -0.000863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1028378341873288 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0967239215 1.17D-03 8.32D-04 20.5 + 2 -1.0967251674 6.11D-06 5.82D-06 20.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096725167390 + One-electron energy = -2.352629121933 + Two-electron energy = 0.784128503193 + Nuclear repulsion energy = 0.471775451350 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1646 + 2 -0.0777 + 3 0.0051 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.645634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699749 1 H s 2 0.702220 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.765062D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994035 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.072419D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714423 2 H s 1 0.703165 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.679749910913 0.000000000000 0.000000000000 + 0.000000000000 61.679749910913 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000592 4.939887 0.000000 + + 2 2 0 0 -1.959892 -0.647011 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959892 -0.647011 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878705 -26.947481 61.200853 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.874014 0.000000 0.000000 0.020034 + 2 H 0.000000 0.000000 -0.763899 0.000000 0.000000 -0.018400 + 3 H 0.000000 0.000000 -5.110115 0.000000 0.000000 -0.001634 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0967251673899088 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0921818300 1.39D-03 9.90D-04 20.5 + 2 -1.0921838986 8.39D-06 8.28D-06 20.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092183898562 + One-electron energy = -2.371488193640 + Two-electron energy = 0.798598214256 + Nuclear repulsion energy = 0.480706080822 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1639 + 2 -0.0767 + 3 0.0055 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.639216D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700843 2 H s 1 0.696078 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.667240D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988851 3 H s 1 -0.169433 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.492380D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717436 2 H s 1 0.697700 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.294369152805 0.000000000000 0.000000000000 + 0.000000000000 62.294369152805 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004139 4.716795 0.000000 + + 2 2 0 0 -1.960201 -0.645775 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960201 -0.645775 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929797 -26.272989 61.810700 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.972023 0.000000 0.000000 0.016881 + 2 H 0.000000 0.000000 -0.947247 0.000000 0.000000 -0.013533 + 3 H 0.000000 0.000000 -5.024776 0.000000 0.000000 -0.003348 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0921838985616357 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0896385771 1.83D-03 1.32D-03 20.5 + 2 -1.0896437123 3.25D-05 2.83D-05 20.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089643712254 + One-electron energy = -2.403183206986 + Two-electron energy = 0.819515735320 + Nuclear repulsion energy = 0.494023759411 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1682 + 2 -0.0756 + 3 0.0114 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.681604D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697385 2 H s 1 0.686466 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.558729D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975919 3 H s 1 -0.240643 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.135196D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723778 2 H s 1 0.686196 1 H s + 3 0.209503 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.586014190967 0.000000000000 0.000000000000 + 0.000000000000 62.586014190967 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013247 4.298462 0.000000 + + 2 2 0 0 -1.963944 -0.644127 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963944 -0.644127 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980516 -25.703445 62.100081 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.049921 0.000000 0.000000 0.014385 + 2 H 0.000000 0.000000 -1.127888 0.000000 0.000000 -0.006315 + 3 H 0.000000 0.000000 -4.922033 0.000000 0.000000 -0.008070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0896437122542886 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2847315766 7.21D-05 5.44D-05 20.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.284731576558 + One-electron energy = -2.547500749754 + Two-electron energy = 0.747594308227 + Nuclear repulsion energy = 0.515174864969 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2924 + 2 -0.0802 + 3 0.1369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.924111D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658500 2 H s 3 0.658498 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019477D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.368620D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768359 2 H s 3 -0.768349 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.703722585628 0.000000000000 0.000000000000 + 0.000000000000 61.703722585628 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.063428 0.000000 + + 2 2 0 0 -2.040778 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040778 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379738 -37.416226 61.224640 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.063564 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.289022 0.000000 0.000000 0.125018 + 3 H 0.000000 0.000000 -4.774542 0.000000 0.000000 -0.125019 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2847315765577703 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3336460558 8.66D-05 7.03D-05 20.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.333646055758 + One-electron energy = -2.642306525911 + Two-electron energy = 0.762102475792 + Nuclear repulsion energy = 0.546557994361 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3253 + 2 -0.0802 + 3 0.1804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.252990D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.644052 2 H s 3 0.644052 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020477D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.804495D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.793247 2 H s 3 -0.793241 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.590464914799 0.000000000000 0.000000000000 + 0.000000000000 60.590464914799 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.068588 0.000000 + + 2 2 0 0 -2.052385 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052385 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377245 -37.478089 60.120026 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.068660 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.472749 0.000000 0.000000 0.144735 + 3 H 0.000000 0.000000 -4.595911 0.000000 0.000000 -0.144736 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3336460557575565 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4011080500 7.13D-05 5.81D-05 20.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.401108050007 + One-electron energy = -2.783510692290 + Two-electron energy = 0.785737205220 + Nuclear repulsion energy = 0.596665437064 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3723 + 2 -0.0802 + 3 0.2508 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.722865D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623391 2 H s 3 0.623391 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016240D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.507822D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837189 2 H s 3 -0.837186 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.304940622917 0.000000000000 0.000000000000 + 0.000000000000 59.304940622917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.068029 0.000000 + + 2 2 0 0 -2.060552 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060552 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410973 -37.470879 58.844483 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.068064 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.690086 0.000000 0.000000 0.163846 + 3 H 0.000000 0.000000 -4.377978 0.000000 0.000000 -0.163847 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4011080500068482 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4667740521 4.88D-05 4.50D-05 20.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.466774052079 + One-electron energy = -2.938439203608 + Two-electron energy = 0.813099471669 + Nuclear repulsion energy = 0.658565679860 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4224 + 2 -0.0801 + 3 0.3367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.224359D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602071 2 H s 3 0.602071 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006671D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.366825D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.897556 2 H s 3 -0.897555 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.378007127602 0.000000000000 0.000000000000 + 0.000000000000 58.378007127602 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.071072 0.000000 + + 2 2 0 0 -2.059711 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059711 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.475672 -37.507631 57.924746 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071090 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.887167 0.000000 0.000000 0.169152 + 3 H 0.000000 0.000000 -4.183923 0.000000 0.000000 -0.169152 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4667740520789414 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5279661984 8.56D-05 8.28D-05 20.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.527966198439 + One-electron energy = -3.115236772455 + Two-electron energy = 0.844786412586 + Nuclear repulsion energy = 0.742484161431 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4792 + 2 -0.0799 + 3 0.4467 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.792159D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579922 2 H s 3 0.579922 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992981D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.467355D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.986986 2 H s 3 -0.986986 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.637100422158 0.000000000000 0.000000000000 + 0.000000000000 57.637100422158 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.074204 0.000000 + + 2 2 0 0 -2.050030 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050030 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.564021 -37.545574 57.189592 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.074213 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.076510 0.000000 0.000000 0.151643 + 3 H 0.000000 0.000000 -3.997704 0.000000 0.000000 -0.151643 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5279661984386890 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5778146494 1.02D-04 9.97D-05 20.7 + 2 -1.5778145910 6.17D-07 5.65D-07 20.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577814590974 + One-electron energy = -3.348785974146 + Two-electron energy = 0.885291046393 + Nuclear repulsion energy = 0.885680336779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5556 + 2 -0.0798 + 3 0.6152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.555751D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555110 2 H s 3 0.555110 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975099D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.151810D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.151029 2 H s 3 -1.151029 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.481457296904 0.000000000000 0.000000000000 + 0.000000000000 56.481457296904 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.050234 0.000000 + + 2 2 0 0 -2.029731 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029731 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.679700 -37.254910 56.042921 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.050239 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.271852 0.000000 0.000000 0.071996 + 3 H 0.000000 0.000000 -3.778387 0.000000 0.000000 -0.071996 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5778145909743597 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840670260 9.74D-05 9.52D-05 20.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584067025986 + One-electron energy = -3.434885180330 + Two-electron energy = 0.891850037424 + Nuclear repulsion energy = 0.958968116921 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5921 + 2 -0.0796 + 3 0.7056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.921316D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545382 2 H s 3 0.545382 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961900D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.055596D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.251968 2 H s 3 -1.251968 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.706932588721 0.000000000000 0.000000000000 + 0.000000000000 61.706932588721 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.342103 0.000000 + + 2 2 0 0 -2.019206 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019206 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728044 -40.871810 61.227825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.342104 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.502325 0.000000 0.000000 -0.004916 + 3 H 0.000000 0.000000 -3.839779 0.000000 0.000000 0.004916 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840670259855236 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840756935 3.95D-05 3.33D-05 20.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584075693520 + One-electron energy = -3.413271704399 + Two-electron energy = 0.881519744037 + Nuclear repulsion energy = 0.947676266842 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5917 + 2 -0.0796 + 3 0.7044 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.916781D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545494 2 H s 3 0.545494 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957313D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.043929D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250606 2 H s 3 -1.250606 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.957295035500 0.000000000000 0.000000000000 + 0.000000000000 67.957295035500 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.659959 -0.000000 + + 2 2 0 0 -2.019337 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019337 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727479 -45.004580 67.429658 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.659959 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.660251 0.000000 0.000000 -0.003741 + 3 H 0.000000 0.000000 -3.999708 0.000000 0.000000 0.003741 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840756935198290 + neb: sum0a,sum0b,sum0,sum0_old= 1.0414132220925637E-002 1.2008319124349180E-002 1.2008319124349180E-002 1.0414132220925637E-002 1 F 5.0000000000000010E-002 + neb: ||,= 9.1448212974043180E-002 0.26010417440680100 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.26010417440680100 1.2008319124349180E-002 1.0414132220925637E-002 + neb: ||,= 3.2919243762240310E-003 1.0414132220925637E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840822646 4.34D-05 4.08D-05 21.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584082264650 + One-electron energy = -3.412140554345 + Two-electron energy = 0.881428743626 + Nuclear repulsion energy = 0.946629546069 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5912 + 2 -0.0796 + 3 0.7032 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.912029D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545613 1 H s 2 0.545613 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957440D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.031719D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249183 1 H s 2 -1.249183 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.881196252873 0.000000000000 0.000000000000 + 0.000000000000 67.881196252873 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.656038 -0.000000 + + 2 2 0 0 -2.019473 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019473 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726885 -44.952364 67.354150 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998798 0.000000 0.000000 -0.002516 + 2 H 0.000000 0.000000 2.657240 0.000000 0.000000 0.002516 + 3 H 0.000000 0.000000 -6.656038 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840822646496897 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840782665 2.23D-05 1.99D-05 21.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584078266513 + One-electron energy = -3.435288574409 + Two-electron energy = 0.892666971880 + Nuclear repulsion energy = 0.958543336016 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5915 + 2 -0.0796 + 3 0.7040 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915132D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545535 1 H s 2 0.545535 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962544D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.039693D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250112 1 H s 2 -1.250112 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.091478035995 0.000000000000 0.000000000000 + 0.000000000000 61.091478035995 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.309732 -0.000000 + + 2 2 0 0 -2.019384 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019384 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727271 -40.462253 60.617149 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.824960 0.000000 0.000000 -0.003315 + 2 H 0.000000 0.000000 2.484774 0.000000 0.000000 0.003315 + 3 H 0.000000 0.000000 -6.309733 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840782665132780 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836332118 4.44D-05 4.43D-05 21.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583633211783 + One-electron energy = -3.486181076297 + Two-electron energy = 0.910487073172 + Nuclear repulsion energy = 0.992060791341 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5991 + 2 -0.0797 + 3 0.7237 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.991099D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.543670 1 H s 2 0.543670 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968463D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.236595D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.273307 1 H s 2 -1.273308 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.635152581301 0.000000000000 0.000000000000 + 0.000000000000 53.635152581301 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.908446 -0.000000 + + 2 2 0 0 -2.017204 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017204 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.736635 -35.559315 53.218716 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.607682 0.000000 0.000000 -0.023803 + 2 H 0.000000 0.000000 2.300769 0.000000 0.000000 0.023803 + 3 H 0.000000 0.000000 -5.908452 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5836332117830270 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5493049321 1.44D-04 1.35D-04 21.2 + 2 -1.5493049015 1.15D-06 1.08D-06 21.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.549304901490 + One-electron energy = -3.218313788343 + Two-electron energy = 0.870855303622 + Nuclear repulsion energy = 0.798153583230 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5047 + 2 -0.0800 + 3 0.5002 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.046661D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.570963 1 H s 2 0.570963 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996959D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.001821D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.035557 1 H s 2 -1.035560 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.726666321023 0.000000000000 0.000000000000 + 0.000000000000 51.726666321023 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.759271 -0.000000 + + 2 2 0 0 -2.043802 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043802 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.604146 -33.818954 51.325048 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.765887 0.000000 0.000000 0.133926 + 2 H 0.000000 0.000000 1.993407 0.000000 0.000000 -0.133926 + 3 H 0.000000 0.000000 -5.759294 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5493049014904747 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4883396499 1.95D-04 1.72D-04 21.2 + 2 -1.4883396197 1.47D-06 1.29D-06 21.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.488339619699 + One-electron energy = -3.023536359676 + Two-electron energy = 0.837260236023 + Nuclear repulsion energy = 0.697936503954 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4408 + 2 -0.0802 + 3 0.3708 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.407722D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594632 1 H s 2 0.594633 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017189D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.708062D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.923766 1 H s 2 -0.923771 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.876117410967 0.000000000000 0.000000000000 + 0.000000000000 51.876117410967 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.722554 -0.000000 + + 2 2 0 0 -2.057408 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057408 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503304 -33.397659 51.473339 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.945513 0.000000 0.000000 0.166461 + 2 H 0.000000 0.000000 1.777092 0.000000 0.000000 -0.166461 + 3 H 0.000000 0.000000 -5.722605 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4883396196991574 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4281958578 2.40D-04 2.01D-04 21.3 + 2 -1.4281958327 1.41D-06 1.08D-06 21.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.428195832743 + One-electron energy = -2.874975902366 + Two-electron energy = 0.811475752763 + Nuclear repulsion energy = 0.635304316861 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3922 + 2 -0.0803 + 3 0.2836 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.922089D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614783 1 H s 2 0.614784 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031007D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.835813D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.859316 1 H s 2 -0.859326 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.285903780967 0.000000000000 0.000000000000 + 0.000000000000 52.285903780967 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.697414 -0.000000 + + 2 2 0 0 -2.061284 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061284 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.434079 -33.111086 51.879943 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.111180 0.000000 0.000000 0.168036 + 2 H 0.000000 0.000000 1.586335 0.000000 0.000000 -0.168035 + 3 H 0.000000 0.000000 -5.697515 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4281958327428597 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3723355528 2.88D-04 2.31D-04 21.3 + 2 -1.3723355379 1.60D-06 1.34D-06 21.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.372335537896 + One-electron energy = -2.754419634364 + Two-electron energy = 0.791467940951 + Nuclear repulsion energy = 0.590616155518 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3519 + 2 -0.0804 + 3 0.2191 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.518986D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632316 1 H s 2 0.632318 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039554D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.190734D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816779 1 H s 2 -0.816796 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.820837817467 0.000000000000 0.000000000000 + 0.000000000000 52.820837817467 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000035 5.674353 -0.000000 + + 2 2 0 0 -2.058178 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058178 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392011 -32.849816 52.410724 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.270802 0.000000 0.000000 0.157025 + 2 H 0.000000 0.000000 1.403744 0.000000 0.000000 -0.157023 + 3 H 0.000000 0.000000 -5.674546 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3723355378955826 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3223751749 3.42D-04 2.63D-04 21.3 + 2 -1.3223752322 2.77D-06 2.75D-06 21.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.322375232225 + One-electron energy = -2.655606983783 + Two-electron energy = 0.776270562954 + Nuclear repulsion energy = 0.556961188604 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3177 + 2 -0.0804 + 3 0.1700 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.176760D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647410 1 H s 2 0.647415 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043262D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.699588D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.787062 1 H s 2 -0.787092 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.443607492288 0.000000000000 0.000000000000 + 0.000000000000 53.443607492288 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.650699 -0.000000 + + 2 2 0 0 -2.050148 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050148 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375366 -32.583730 53.028658 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.426616 0.000000 0.000000 0.140574 + 2 H 0.000000 0.000000 1.224444 0.000000 0.000000 -0.140571 + 3 H 0.000000 0.000000 -5.651059 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3223752322247784 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2789414424 4.01D-04 2.99D-04 21.4 + 2 -1.2789414688 4.21D-06 4.21D-06 21.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278941468814 + One-electron energy = -2.575006864069 + Two-electron energy = 0.765103637198 + Nuclear repulsion energy = 0.530961758057 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2886 + 2 -0.0804 + 3 0.1321 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.885551D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660165 1 H s 2 0.660175 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042563D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.320560D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765679 1 H s 2 -0.765732 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.132498751749 0.000000000000 0.000000000000 + 0.000000000000 54.132498751749 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000055 5.625087 -0.000000 + + 2 2 0 0 -2.039099 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039099 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381787 -32.298161 53.712201 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.579042 0.000000 0.000000 0.122412 + 2 H 0.000000 0.000000 1.046702 0.000000 0.000000 -0.122407 + 3 H 0.000000 0.000000 -5.625744 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2789414688142366 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2419441526 4.65D-04 3.36D-04 21.4 + 2 -1.2419442125 2.62D-06 2.52D-06 21.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.241944212524 + One-electron energy = -2.509855815218 + Two-electron energy = 0.757275304341 + Nuclear repulsion energy = 0.510636298353 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2638 + 2 -0.0804 + 3 0.1025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.638459D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670740 1 H s 2 0.670755 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037968D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.025157D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750018 1 H s 2 -0.750110 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.871353427249 0.000000000000 0.000000000000 + 0.000000000000 54.871353427249 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000068 5.596514 -0.000000 + + 2 2 0 0 -2.026653 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026653 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407860 -31.983267 54.445319 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.728104 0.000000 0.000000 0.104591 + 2 H 0.000000 0.000000 0.869588 0.000000 0.000000 -0.104581 + 3 H 0.000000 0.000000 -5.597693 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2419442125236619 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2108641315 5.30D-04 3.76D-04 21.4 + 2 -1.2108642340 7.02D-07 5.18D-07 21.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.210864233971 + One-electron energy = -2.457802409290 + Two-electron energy = 0.752215952648 + Nuclear repulsion energy = 0.494722222671 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2429 + 2 -0.0803 + 3 0.0793 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.429447D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679337 1 H s 2 0.679363 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029951D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999923 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.928315D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738426 1 H s 2 -0.738586 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.647457375483 0.000000000000 0.000000000000 + 0.000000000000 55.647457375483 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000073 5.564086 -0.000000 + + 2 2 0 0 -2.014046 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014046 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.449237 -31.631421 55.215397 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.873777 0.000000 0.000000 0.088227 + 2 H 0.000000 0.000000 0.692395 0.000000 0.000000 -0.088209 + 3 H 0.000000 0.000000 -5.566173 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2108642339713307 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1849855539 5.95D-04 4.27D-04 21.5 + 2 -1.1849857073 9.95D-07 7.32D-07 21.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184985707339 + One-electron energy = -2.416858681381 + Two-electron energy = 0.749485256397 + Nuclear repulsion energy = 0.482387717645 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2253 + 2 -0.0802 + 3 0.0608 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.253037D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686182 1 H s 2 0.686229 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018843D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999868 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.084887D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729798 1 H s 2 -0.730071 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.451117224699 0.000000000000 0.000000000000 + 0.000000000000 56.451117224699 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.526935 -0.000000 + + 2 2 0 0 -2.002133 -0.649443 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002133 -0.649443 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.501112 -31.236853 56.012817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.016042 0.000000 0.000000 0.073809 + 2 H 0.000000 0.000000 0.514544 0.000000 0.000000 -0.073778 + 3 H 0.000000 0.000000 -5.530586 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1849857073388512 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1635603424 6.59D-04 4.78D-04 21.5 + 2 -1.1635605537 1.26D-06 9.31D-07 21.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163560553715 + One-electron energy = -2.385398367810 + Two-electron energy = 0.748758360351 + Nuclear repulsion energy = 0.473079453744 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2104 + 2 -0.0800 + 3 0.0461 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.104472D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691505 1 H s 2 0.691589 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004708D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999775 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.610346D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723354 1 H s 2 -0.723815 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.275561704350 0.000000000000 0.000000000000 + 0.000000000000 57.275561704350 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000020 5.484158 -0.000000 + + 2 2 0 0 -1.991443 -0.649385 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991443 -0.649385 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.558866 -30.795931 56.830860 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.154878 0.000000 0.000000 0.061409 + 2 H 0.000000 0.000000 0.335610 0.000000 0.000000 -0.061355 + 3 H 0.000000 0.000000 -5.490488 0.000000 0.000000 -0.000054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1635605537153069 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1458974503 7.18D-04 5.25D-04 21.6 + 2 -1.1458977252 1.51D-06 1.14D-06 21.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145897725193 + One-electron energy = -2.362142348050 + Two-electron energy = 0.749812888746 + Nuclear repulsion energy = 0.466431734111 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1980 + 2 -0.0799 + 3 0.0342 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.979822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695523 1 H s 2 0.695669 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987107D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999619 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.423829D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718514 1 H s 2 -0.719290 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.116869239837 0.000000000000 0.000000000000 + 0.000000000000 58.116869239837 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000143 5.434705 -0.000000 + + 2 2 0 0 -1.982251 -0.649290 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982251 -0.649290 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.618422 -30.307475 57.665636 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.290270 0.000000 0.000000 0.050882 + 2 H 0.000000 0.000000 0.155329 0.000000 0.000000 -0.050791 + 3 H 0.000000 0.000000 -5.445599 0.000000 0.000000 -0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1458977251931504 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1313951760 7.74D-04 5.67D-04 21.6 + 2 -1.1313955152 2.05D-06 1.53D-06 21.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131395515202 + One-electron energy = -2.346130618114 + Two-electron energy = 0.752522590666 + Nuclear repulsion energy = 0.462212512246 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1876 + 2 -0.0796 + 3 0.0247 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.875973D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698424 1 H s 2 0.698676 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964882D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999356 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.467551D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714819 1 H s 2 -0.716125 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.973475899949 0.000000000000 0.000000000000 + 0.000000000000 58.973475899949 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000334 5.377157 -0.000000 + + 2 2 0 0 -1.974652 -0.649136 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974652 -0.649136 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.676698 -29.773027 58.515591 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.422196 0.000000 0.000000 0.042021 + 2 H 0.000000 0.000000 -0.026393 0.000000 0.000000 -0.041866 + 3 H 0.000000 0.000000 -5.395803 0.000000 0.000000 -0.000155 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1313955152015320 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1195607814 8.26D-04 6.05D-04 21.6 + 2 -1.1195611946 2.44D-06 1.92D-06 21.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119561194625 + One-electron energy = -2.336720009034 + Two-electron energy = 0.756856372655 + Nuclear repulsion energy = 0.460302441754 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1791 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790744D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700344 1 H s 2 0.700775 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935996D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998912 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.703431D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711883 1 H s 2 -0.714075 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.841255373019 0.000000000000 0.000000000000 + 0.000000000000 59.841255373019 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000575 5.309326 -0.000000 + + 2 2 0 0 -1.968637 -0.648895 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968637 -0.648895 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731750 -29.196839 59.376633 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.550282 0.000000 0.000000 0.034644 + 2 H 0.000000 0.000000 -0.209192 0.000000 0.000000 -0.034381 + 3 H 0.000000 0.000000 -5.341090 0.000000 0.000000 -0.000262 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1195611946248243 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100508466 9.10D-04 6.64D-04 21.7 + 2 -1.1100514947 3.33D-06 2.74D-06 21.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110051494744 + One-electron energy = -2.334218446589 + Two-electron energy = 0.763173044863 + Nuclear repulsion energy = 0.460993906982 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1723 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723446D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701321 1 H s 2 0.702067 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.897060D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998141 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.116053D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713039 2 H s 1 0.709331 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.632012436482 0.000000000000 0.000000000000 + 0.000000000000 60.632012436482 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000770 5.223028 0.000000 + + 2 2 0 0 -1.964182 -0.648517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964182 -0.648517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782732 -28.543790 60.161251 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.670567 0.000000 0.000000 0.028633 + 2 H 0.000000 0.000000 -0.393128 0.000000 0.000000 -0.028176 + 3 H 0.000000 0.000000 -5.277440 0.000000 0.000000 -0.000456 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100514947441038 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023714846 1.00D-03 7.26D-04 21.7 + 2 -1.1023723217 4.79D-06 4.10D-06 21.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102372321729 + One-electron energy = -2.337876516565 + Two-electron energy = 0.771460892766 + Nuclear repulsion energy = 0.464043302070 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672662D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701322 1 H s 2 0.702628 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.843469D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996789 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.907962D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712992 2 H s 1 0.706709 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.417476562355 0.000000000000 0.000000000000 + 0.000000000000 61.417476562355 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000667 5.114848 0.000000 + + 2 2 0 0 -1.961148 -0.647944 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961148 -0.647944 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831163 -27.864926 60.940616 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.786142 0.000000 0.000000 0.023736 + 2 H 0.000000 0.000000 -0.577746 0.000000 0.000000 -0.022915 + 3 H 0.000000 0.000000 -5.208396 0.000000 0.000000 -0.000821 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023723217288446 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963011467 1.14D-03 8.19D-04 21.7 + 2 -1.0963023358 7.08D-06 6.45D-06 21.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096302335808 + One-electron energy = -2.348353428829 + Two-electron energy = 0.782280078405 + Nuclear repulsion energy = 0.469771014617 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1640 + 2 -0.0777 + 3 0.0045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640365D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700028 1 H s 2 0.702386 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.769979D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994308 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.528549D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714148 2 H s 1 0.703387 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.147826469440 0.000000000000 0.000000000000 + 0.000000000000 62.147826469440 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000352 4.968645 0.000000 + + 2 2 0 0 -1.959590 -0.647095 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959590 -0.647095 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879182 -27.164012 61.665296 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.894626 0.000000 0.000000 0.019810 + 2 H 0.000000 0.000000 -0.762666 0.000000 0.000000 -0.018256 + 3 H 0.000000 0.000000 -5.131960 0.000000 0.000000 -0.001554 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963023358078403 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917502816 1.36D-03 9.60D-04 21.8 + 2 -1.0917522479 9.70D-06 9.69D-06 21.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091752247896 + One-electron energy = -2.366988119762 + Two-electron energy = 0.796600183898 + Nuclear repulsion energy = 0.478635687968 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1633 + 2 -0.0767 + 3 0.0048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.632668D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701068 2 H s 1 0.696530 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.673110D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989364 3 H s 1 -0.165730 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.786953D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717047 2 H s 1 0.698138 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.769964295599 0.000000000000 0.000000000000 + 0.000000000000 62.769964295599 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003658 4.750361 0.000000 + + 2 2 0 0 -1.959832 -0.645879 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959832 -0.645879 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929777 -26.474029 62.282603 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.993488 0.000000 0.000000 0.016684 + 2 H 0.000000 0.000000 -0.947383 0.000000 0.000000 -0.013508 + 3 H 0.000000 0.000000 -5.046105 0.000000 0.000000 -0.003176 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917522478958723 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0890920814 1.76D-03 1.28D-03 21.8 + 2 -1.0890968568 3.06D-05 2.19D-05 21.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089096856755 + One-electron energy = -2.397780897321 + Two-electron energy = 0.816998060690 + Nuclear repulsion energy = 0.491685979877 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1671 + 2 -0.0756 + 3 0.0102 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.670842D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697783 2 H s 1 0.687535 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.562430D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.977298 3 H s 1 -0.234329 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.015383D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723111 2 H s 1 0.687309 1 H s + 3 0.204105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.120679409151 0.000000000000 0.000000000000 + 0.000000000000 63.120679409151 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.012157 4.351168 0.000000 + + 2 2 0 0 -1.963296 -0.644245 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963296 -0.644245 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981241 -25.892456 62.630595 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.074786 0.000000 0.000000 0.014198 + 2 H 0.000000 0.000000 -1.130030 0.000000 0.000000 -0.006641 + 3 H 0.000000 0.000000 -4.944756 0.000000 0.000000 -0.007557 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0890968567547592 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2825134434 1.63D-06 1.19D-06 21.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282513443358 + One-electron energy = -2.541343508993 + Two-electron energy = 0.746004197134 + Nuclear repulsion energy = 0.512825868501 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2909 + 2 -0.0802 + 3 0.1350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.909289D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659145 2 H s 3 0.659144 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018207D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.350008D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.767337 2 H s 3 -0.767328 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.211991852867 0.000000000000 0.000000000000 + 0.000000000000 62.211991852867 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.087684 0.000000 + + 2 2 0 0 -2.040137 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040137 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380530 -37.710942 61.728963 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087818 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.292243 0.000000 0.000000 0.124027 + 3 H 0.000000 0.000000 -4.795575 0.000000 0.000000 -0.124028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2825134433583167 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3305989734 4.24D-05 3.46D-05 21.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.330598973395 + One-electron energy = -2.634496652945 + Two-electron energy = 0.760269118467 + Nuclear repulsion energy = 0.543628561083 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3232 + 2 -0.0802 + 3 0.1776 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.232323D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.644965 2 H s 3 0.644964 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019499D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.775774D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.791552 2 H s 3 -0.791546 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.062856724340 0.000000000000 0.000000000000 + 0.000000000000 61.062856724340 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.090656 0.000000 + + 2 2 0 0 -2.051803 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051803 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376649 -37.746421 60.588750 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090728 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.473217 0.000000 0.000000 0.143635 + 3 H 0.000000 0.000000 -4.617511 0.000000 0.000000 -0.143636 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3305989733954435 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3992671946 3.57D-05 2.90D-05 21.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.399267194641 + One-electron energy = -2.778064400928 + Two-electron energy = 0.784342475510 + Nuclear repulsion energy = 0.594454730777 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3710 + 2 -0.0802 + 3 0.2487 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.709611D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623968 2 H s 3 0.623968 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015630D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.486636D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.835796 2 H s 3 -0.835794 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.670099598966 0.000000000000 0.000000000000 + 0.000000000000 59.670099598966 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.086241 0.000000 + + 2 2 0 0 -2.060449 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060449 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409584 -37.692230 59.206806 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086276 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.693568 0.000000 0.000000 0.163478 + 3 H 0.000000 0.000000 -4.392708 0.000000 0.000000 -0.163478 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3992671946413677 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4637533547 3.02D-05 2.81D-05 21.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463753354703 + One-electron energy = -2.929528287230 + Two-electron energy = 0.811115602351 + Nuclear repulsion energy = 0.654659330176 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4200 + 2 -0.0801 + 3 0.3322 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.199647D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603091 2 H s 3 0.603091 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006583D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.321921D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894205 2 H s 3 -0.894203 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.713157041251 0.000000000000 0.000000000000 + 0.000000000000 58.713157041251 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.087050 0.000000 + + 2 2 0 0 -2.059949 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059949 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472059 -37.701893 58.257294 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087068 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.886232 0.000000 0.000000 0.169314 + 3 H 0.000000 0.000000 -4.200836 0.000000 0.000000 -0.169314 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4637533547028860 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5241426518 7.56D-05 7.26D-05 22.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524142651754 + One-electron energy = -3.101438012560 + Two-electron energy = 0.841983317129 + Nuclear repulsion energy = 0.735312043677 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4751 + 2 -0.0799 + 3 0.4384 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.751169D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581426 2 H s 3 0.581426 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993523D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.383636D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.979682 2 H s 3 -0.979681 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.953935115756 0.000000000000 0.000000000000 + 0.000000000000 57.953935115756 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.088783 0.000000 + + 2 2 0 0 -2.050949 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050949 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557498 -37.722892 57.503967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088792 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.071285 0.000000 0.000000 0.153863 + 3 H 0.000000 0.000000 -4.017507 0.000000 0.000000 -0.153863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5241426517541576 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5747652677 3.25D-05 3.18D-05 22.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.574765267705 + One-electron energy = -3.322749645886 + Two-electron energy = 0.880193814150 + Nuclear repulsion energy = 0.867790564031 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5476 + 2 -0.0798 + 3 0.5965 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.476491D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.557396 2 H s 3 0.557396 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.976111D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.965015D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.131288 2 H s 3 -1.131288 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.168900805520 0.000000000000 0.000000000000 + 0.000000000000 57.168900805520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.084448 0.000000 + + 2 2 0 0 -2.031997 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031997 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668518 -37.670083 56.725027 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.084453 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.269513 0.000000 0.000000 0.084564 + 3 H 0.000000 0.000000 -3.814940 0.000000 0.000000 -0.084564 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5747652677053521 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840553083 9.36D-05 9.16D-05 22.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584055308328 + One-electron energy = -3.435982413214 + Two-electron energy = 0.891919907569 + Nuclear repulsion energy = 0.960007197317 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5926 + 2 -0.0796 + 3 0.7068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.926111D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545262 2 H s 3 0.545262 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961746D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.067942D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.253412 2 H s 3 -1.253411 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.785055050224 0.000000000000 0.000000000000 + 0.000000000000 61.785055050224 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.346325 0.000000 + + 2 2 0 0 -2.019069 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019069 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728641 -40.925372 61.305341 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.346326 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.505493 0.000000 0.000000 -0.006165 + 3 H 0.000000 0.000000 -3.840833 0.000000 0.000000 0.006165 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840553083282360 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840696160 4.00D-05 3.41D-05 22.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584069616025 + One-electron energy = -3.414349113540 + Two-electron energy = 0.881728417727 + Nuclear repulsion energy = 0.948551079789 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5920 + 2 -0.0796 + 3 0.7052 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.920082D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545412 2 H s 3 0.545412 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957289D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.052419D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.251598 2 H s 3 -1.251597 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.913595201983 0.000000000000 0.000000000000 + 0.000000000000 67.913595201983 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.657886 0.000000 + + 2 2 0 0 -2.019242 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019242 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727891 -44.976974 67.386297 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.657886 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.659944 0.000000 0.000000 -0.004596 + 3 H 0.000000 0.000000 -3.997943 0.000000 0.000000 0.004596 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840696160247683 + neb: sum0a,sum0b,sum0,sum0_old= 1.0414132220925637E-002 1.0355947537619150E-002 1.0355947537619150E-002 1.0414132220925637E-002 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 45 2.2994209754260374E-002 + + neb: Path Energy # 15 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840822646496897 + neb: 3 -1.5840782665132780 + neb: 4 -1.5836332117830270 + neb: 5 -1.5493049014904747 + neb: 6 -1.4883396196991574 + neb: 7 -1.4281958327428597 + neb: 8 -1.3723355378955826 + neb: 9 -1.3223752322247784 + neb: 10 -1.2789414688142366 + neb: 11 -1.2419442125236619 + neb: 12 -1.2108642339713307 + neb: 13 -1.1849857073388512 + neb: 14 -1.1635605537153069 + neb: 15 -1.1458977251931504 + neb: 16 -1.1313955152015320 + neb: 17 -1.1195611946248243 + neb: 18 -1.1100514947441038 + neb: 19 -1.1023723217288446 + neb: 20 -1.0963023358078403 + neb: 21 -1.0917522478958723 + neb: 22 -1.0890968567547592 + neb: 23 -1.2825134433583167 + neb: 24 -1.3305989733954435 + neb: 25 -1.3992671946413677 + neb: 26 -1.4637533547028860 + neb: 27 -1.5241426517541576 + neb: 28 -1.5747652677053521 + neb: 29 -1.5840553083282360 + neb: 30 -1.5840696160247683 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584082 +H 0.000000 0.000000 2.116072 +H 0.000000 0.000000 1.406150 +H 0.000000 0.000000 -3.522222 + 3 +energy= -1.584078 +H 0.000000 0.000000 2.024081 +H 0.000000 0.000000 1.314885 +H 0.000000 0.000000 -3.338966 + 3 +energy= -1.583633 +H 0.000000 0.000000 1.909103 +H 0.000000 0.000000 1.217514 +H 0.000000 0.000000 -3.126617 + 3 +energy= -1.549305 +H 0.000000 0.000000 1.992821 +H 0.000000 0.000000 1.054865 +H 0.000000 0.000000 -3.047686 + 3 +energy= -1.488340 +H 0.000000 0.000000 2.087875 +H 0.000000 0.000000 0.940396 +H 0.000000 0.000000 -3.028271 + 3 +energy= -1.428196 +H 0.000000 0.000000 2.175542 +H 0.000000 0.000000 0.839452 +H 0.000000 0.000000 -3.014994 + 3 +energy= -1.372336 +H 0.000000 0.000000 2.260010 +H 0.000000 0.000000 0.742829 +H 0.000000 0.000000 -3.002839 + 3 +energy= -1.322375 +H 0.000000 0.000000 2.342463 +H 0.000000 0.000000 0.647947 +H 0.000000 0.000000 -2.990411 + 3 +energy= -1.278941 +H 0.000000 0.000000 2.423124 +H 0.000000 0.000000 0.553890 +H 0.000000 0.000000 -2.977014 + 3 +energy= -1.241944 +H 0.000000 0.000000 2.502004 +H 0.000000 0.000000 0.460166 +H 0.000000 0.000000 -2.962170 + 3 +energy= -1.210864 +H 0.000000 0.000000 2.579091 +H 0.000000 0.000000 0.366400 +H 0.000000 0.000000 -2.945491 + 3 +energy= -1.184986 +H 0.000000 0.000000 2.654374 +H 0.000000 0.000000 0.272285 +H 0.000000 0.000000 -2.926659 + 3 +energy= -1.163561 +H 0.000000 0.000000 2.727843 +H 0.000000 0.000000 0.177597 +H 0.000000 0.000000 -2.905440 + 3 +energy= -1.145898 +H 0.000000 0.000000 2.799489 +H 0.000000 0.000000 0.082197 +H 0.000000 0.000000 -2.881686 + 3 +energy= -1.131396 +H 0.000000 0.000000 2.869301 +H 0.000000 0.000000 -0.013967 +H 0.000000 0.000000 -2.855335 + 3 +energy= -1.119561 +H 0.000000 0.000000 2.937081 +H 0.000000 0.000000 -0.110699 +H 0.000000 0.000000 -2.826382 + 3 +energy= -1.110051 +H 0.000000 0.000000 3.000734 +H 0.000000 0.000000 -0.208034 +H 0.000000 0.000000 -2.792700 + 3 +energy= -1.102372 +H 0.000000 0.000000 3.061893 +H 0.000000 0.000000 -0.305730 +H 0.000000 0.000000 -2.756163 + 3 +energy= -1.096302 +H 0.000000 0.000000 3.119301 +H 0.000000 0.000000 -0.403585 +H 0.000000 0.000000 -2.715715 + 3 +energy= -1.091752 +H 0.000000 0.000000 3.171616 +H 0.000000 0.000000 -0.501333 +H 0.000000 0.000000 -2.670283 + 3 +energy= -1.089097 +H 0.000000 0.000000 3.214637 +H 0.000000 0.000000 -0.597986 +H 0.000000 0.000000 -2.616651 + 3 +energy= -1.282513 +H 0.000000 0.000000 3.221533 +H 0.000000 0.000000 -0.683825 +H 0.000000 0.000000 -2.537708 + 3 +energy= -1.330599 +H 0.000000 0.000000 3.223073 +H 0.000000 0.000000 -0.779593 +H 0.000000 0.000000 -2.443481 + 3 +energy= -1.399267 +H 0.000000 0.000000 3.220717 +H 0.000000 0.000000 -0.896197 +H 0.000000 0.000000 -2.324520 + 3 +energy= -1.463753 +H 0.000000 0.000000 3.221136 +H 0.000000 0.000000 -0.998150 +H 0.000000 0.000000 -2.222986 + 3 +energy= -1.524143 +H 0.000000 0.000000 3.222049 +H 0.000000 0.000000 -1.096076 +H 0.000000 0.000000 -2.125972 + 3 +energy= -1.574765 +H 0.000000 0.000000 3.219753 +H 0.000000 0.000000 -1.200974 +H 0.000000 0.000000 -2.018778 + 3 +energy= -1.584055 +H 0.000000 0.000000 3.358330 +H 0.000000 0.000000 -1.325849 +H 0.000000 0.000000 -2.032480 + 3 +energy= -1.584070 +H 0.000000 0.000000 3.523200 +H 0.000000 0.000000 -1.407581 +H 0.000000 0.000000 -2.115619 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 15 -1.385700 -1.145898 -1.584082 -1.089097 0.02299 0.00609 0.00031 0.00055 22.1 + + + it,converged= 15 F + neb: iteration # 16 + neb: using fixed point + neb: ||,= 3.2827153581132273E-003 1.0355947537619150E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840837506 4.30D-05 4.05D-05 22.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083750564 + One-electron energy = -3.411673160868 + Two-electron energy = 0.881339064808 + Nuclear repulsion energy = 0.946250345496 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5911 + 2 -0.0796 + 3 0.7028 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910588D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545649 1 H s 2 0.545649 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957451D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.028020D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248752 1 H s 2 -1.248752 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.899257796274 0.000000000000 0.000000000000 + 0.000000000000 67.899257796274 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.656892 -0.000000 + + 2 2 0 0 -2.019515 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019515 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726705 -44.963741 67.372071 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.999544 0.000000 0.000000 -0.002146 + 2 H 0.000000 0.000000 2.657348 0.000000 0.000000 0.002146 + 3 H 0.000000 0.000000 -6.656893 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840837505635450 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840801978 2.30D-05 2.05D-05 22.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080197821 + One-electron energy = -3.434926031673 + Two-electron energy = 0.892624852334 + Nuclear repulsion energy = 0.958220981518 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0796 + 3 0.7036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913738D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545570 1 H s 2 0.545570 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962579D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.036114D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249694 1 H s 2 -1.249695 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.081400777753 0.000000000000 0.000000000000 + 0.000000000000 61.081400777753 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.309160 -0.000000 + + 2 2 0 0 -2.019424 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019424 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727096 -40.455037 60.607150 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.824982 0.000000 0.000000 -0.002956 + 2 H 0.000000 0.000000 2.484180 0.000000 0.000000 0.002956 + 3 H 0.000000 0.000000 -6.309161 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840801978214158 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836276164 4.20D-05 4.17D-05 22.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583627616394 + One-electron energy = -3.486207236738 + Two-electron energy = 0.910446393840 + Nuclear repulsion energy = 0.992133226504 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5992 + 2 -0.0797 + 3 0.7238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.991639D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.543657 1 H s 2 0.543657 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968416D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.238006D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.273475 1 H s 2 -1.273475 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.664459775713 0.000000000000 0.000000000000 + 0.000000000000 53.664459775713 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.910103 -0.000000 + + 2 2 0 0 -2.017189 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017189 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.736701 -35.578905 53.247796 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.608394 0.000000 0.000000 -0.023955 + 2 H 0.000000 0.000000 2.301715 0.000000 0.000000 0.023955 + 3 H 0.000000 0.000000 -5.910109 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5836276163938885 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5495685336 4.34D-06 4.32D-06 22.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.549568533624 + One-electron energy = -3.219575631610 + Two-electron energy = 0.871135737853 + Nuclear repulsion energy = 0.798871360134 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5050 + 2 -0.0800 + 3 0.5009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.050167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.570844 1 H s 2 0.570844 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996944D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.009362D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.036266 1 H s 2 -1.036269 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.683116470450 0.000000000000 0.000000000000 + 0.000000000000 51.683116470450 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.756972 -0.000000 + + 2 2 0 0 -2.043711 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043711 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.604691 -33.792473 51.281836 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.763752 0.000000 0.000000 0.133630 + 2 H 0.000000 0.000000 1.993243 0.000000 0.000000 -0.133630 + 3 H 0.000000 0.000000 -5.756995 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5495685336237139 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4884901372 6.63D-06 6.30D-06 22.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.488490137169 + One-electron energy = -3.024144084768 + Two-electron energy = 0.837430874130 + Nuclear repulsion energy = 0.698223073469 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4409 + 2 -0.0802 + 3 0.3711 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.409050D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594579 1 H s 2 0.594580 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017264D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.710585D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.923964 1 H s 2 -0.923970 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.834702636966 0.000000000000 0.000000000000 + 0.000000000000 51.834702636966 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.720274 -0.000000 + + 2 2 0 0 -2.057388 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057388 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503509 -33.371571 51.432245 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.943921 0.000000 0.000000 0.166432 + 2 H 0.000000 0.000000 1.776404 0.000000 0.000000 -0.166431 + 3 H 0.000000 0.000000 -5.720325 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4884901371688586 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4282954701 8.55D-06 7.62D-06 22.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.428295470052 + One-electron energy = -2.875399689123 + Two-electron energy = 0.811612183707 + Nuclear repulsion energy = 0.635492035363 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3923 + 2 -0.0803 + 3 0.2837 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.922838D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614751 1 H s 2 0.614752 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031117D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.837080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.859404 1 H s 2 -0.859413 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.246230605330 0.000000000000 0.000000000000 + 0.000000000000 52.246230605330 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.695198 -0.000000 + + 2 2 0 0 -2.061284 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061284 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.434173 -33.085840 51.840578 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.109776 0.000000 0.000000 0.168046 + 2 H 0.000000 0.000000 1.585524 0.000000 0.000000 -0.168046 + 3 H 0.000000 0.000000 -5.695299 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4282954700524750 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3724180440 1.06D-05 8.76D-06 22.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.372418043971 + One-electron energy = -2.754786116406 + Two-electron energy = 0.791592957608 + Nuclear repulsion energy = 0.590775114827 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3520 + 2 -0.0804 + 3 0.2192 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.519562D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632291 1 H s 2 0.632293 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039681D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.191605D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816833 1 H s 2 -0.816850 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.782193864242 0.000000000000 0.000000000000 + 0.000000000000 52.782193864242 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000035 5.672188 -0.000000 + + 2 2 0 0 -2.058187 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058187 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392056 -32.825258 52.372380 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.269457 0.000000 0.000000 0.157047 + 2 H 0.000000 0.000000 1.402924 0.000000 0.000000 -0.157046 + 3 H 0.000000 0.000000 -5.672382 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3724180439707661 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3224500326 1.31D-05 9.91D-06 22.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.322450032597 + One-electron energy = -2.655948800551 + Two-electron energy = 0.776390303234 + Nuclear repulsion energy = 0.557108464719 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3177 + 2 -0.0804 + 3 0.1700 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.177266D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647388 1 H s 2 0.647393 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043392D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.700277D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.787102 1 H s 2 -0.787132 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.405758530553 0.000000000000 0.000000000000 + 0.000000000000 53.405758530553 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.648583 -0.000000 + + 2 2 0 0 -2.050163 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050163 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375374 -32.559830 52.991103 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.425292 0.000000 0.000000 0.140602 + 2 H 0.000000 0.000000 1.223652 0.000000 0.000000 -0.140600 + 3 H 0.000000 0.000000 -5.648944 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3224500325972093 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2790106056 1.60D-05 1.12D-05 22.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.279010605567 + One-electron energy = -2.575332528616 + Two-electron energy = 0.765219583584 + Nuclear repulsion energy = 0.531102339465 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2886 + 2 -0.0804 + 3 0.1321 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.886013D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660145 1 H s 2 0.660155 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042700D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.321136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765710 1 H s 2 -0.765763 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.095501579061 0.000000000000 0.000000000000 + 0.000000000000 54.095501579061 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000055 5.623028 -0.000000 + + 2 2 0 0 -2.039120 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039120 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381759 -32.275017 53.675491 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.577731 0.000000 0.000000 0.122444 + 2 H 0.000000 0.000000 1.045955 0.000000 0.000000 -0.122439 + 3 H 0.000000 0.000000 -5.623686 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2790106055672603 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2420075524 1.86D-05 1.34D-05 22.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.242007552394 + One-electron energy = -2.510166878618 + Two-electron energy = 0.757387699507 + Nuclear repulsion energy = 0.510771626718 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2639 + 2 -0.0804 + 3 0.1026 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.638885D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670722 1 H s 2 0.670737 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038100D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.025648D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750042 1 H s 2 -0.750136 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.835429609074 0.000000000000 0.000000000000 + 0.000000000000 54.835429609074 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000069 5.594528 -0.000000 + + 2 2 0 0 -2.026677 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026677 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407797 -31.961062 54.409674 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.726810 0.000000 0.000000 0.104623 + 2 H 0.000000 0.000000 0.868899 0.000000 0.000000 -0.104613 + 3 H 0.000000 0.000000 -5.595709 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2420075523939034 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2109213138 2.15D-05 1.58D-05 22.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.210921313767 + One-electron energy = -2.458098120196 + Two-electron energy = 0.752324434788 + Nuclear repulsion energy = 0.494852371641 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2430 + 2 -0.0803 + 3 0.0793 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.429835D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679321 1 H s 2 0.679347 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030072D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999923 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.932520D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738445 1 H s 2 -0.738607 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.612911167054 0.000000000000 0.000000000000 + 0.000000000000 55.612911167054 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000074 5.562192 -0.000000 + + 2 2 0 0 -2.014071 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014071 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.449144 -31.610373 55.181119 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.872509 0.000000 0.000000 0.088258 + 2 H 0.000000 0.000000 0.691772 0.000000 0.000000 -0.088240 + 3 H 0.000000 0.000000 -5.564281 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2109213137668424 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1850361296 2.47D-05 1.85D-05 22.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.185036129561 + One-electron energy = -2.417137541834 + Two-electron energy = 0.749589260401 + Nuclear repulsion energy = 0.482512151872 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2253 + 2 -0.0802 + 3 0.0609 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.253387D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686168 1 H s 2 0.686216 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018945D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999868 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.088487D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729813 1 H s 2 -0.730087 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.418275495412 0.000000000000 0.000000000000 + 0.000000000000 56.418275495412 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.525151 -0.000000 + + 2 2 0 0 -2.002158 -0.649443 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002158 -0.649443 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.500998 -31.217181 55.980230 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.014812 0.000000 0.000000 0.073838 + 2 H 0.000000 0.000000 0.513995 0.000000 0.000000 -0.073806 + 3 H 0.000000 0.000000 -5.528807 0.000000 0.000000 -0.000031 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1850361295612051 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1636040997 2.78D-05 2.11D-05 22.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163604099731 + One-electron energy = -2.385658792512 + Two-electron energy = 0.748857296755 + Nuclear repulsion energy = 0.473197396025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2105 + 2 -0.0800 + 3 0.0461 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.104783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691494 1 H s 2 0.691578 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004785D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999775 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.613418D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723366 1 H s 2 -0.723828 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.244734511765 0.000000000000 0.000000000000 + 0.000000000000 57.244734511765 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000019 5.482501 -0.000000 + + 2 2 0 0 -1.991465 -0.649384 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991465 -0.649384 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.558741 -30.777821 56.800272 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.153699 0.000000 0.000000 0.061435 + 2 H 0.000000 0.000000 0.335138 0.000000 0.000000 -0.061381 + 3 H 0.000000 0.000000 -5.488837 0.000000 0.000000 -0.000054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1636040997311354 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1459344726 3.09D-05 2.37D-05 22.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145934472629 + One-electron energy = -2.362383215952 + Two-electron energy = 0.749906277914 + Nuclear repulsion energy = 0.466542465409 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1980 + 2 -0.0799 + 3 0.0343 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.980092D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695514 1 H s 2 0.695661 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987151D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999619 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.426442D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718522 1 H s 2 -0.719300 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.088308187532 0.000000000000 0.000000000000 + 0.000000000000 58.088308187532 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000141 5.433186 -0.000000 + + 2 2 0 0 -1.982271 -0.649289 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982271 -0.649289 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.618299 -30.291058 57.637296 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.289157 0.000000 0.000000 0.050904 + 2 H 0.000000 0.000000 0.154933 0.000000 0.000000 -0.050813 + 3 H 0.000000 0.000000 -5.444090 0.000000 0.000000 -0.000091 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1459344726288325 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1314262690 3.39D-05 2.61D-05 22.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131426268998 + One-electron energy = -2.346352506144 + Two-electron energy = 0.752610305927 + Nuclear repulsion energy = 0.462315931219 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1876 + 2 -0.0796 + 3 0.0247 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.876209D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698417 1 H s 2 0.698669 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964888D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999356 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.469807D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714825 1 H s 2 -0.716133 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.947246392237 0.000000000000 0.000000000000 + 0.000000000000 58.947246392237 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000331 5.375779 -0.000000 + + 2 2 0 0 -1.974669 -0.649135 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974669 -0.649135 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.676585 -29.758335 58.489566 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.421152 0.000000 0.000000 0.042040 + 2 H 0.000000 0.000000 -0.026714 0.000000 0.000000 -0.041886 + 3 H 0.000000 0.000000 -5.394438 0.000000 0.000000 -0.000154 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1314262689977443 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1195869421 3.68D-05 2.85D-05 22.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119586942089 + One-electron energy = -2.336924586939 + Two-electron energy = 0.756938684291 + Nuclear repulsion energy = 0.460398960558 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1791 + 2 -0.0794 + 3 0.0171 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790951D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700338 1 H s 2 0.700770 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935957D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998912 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.705430D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711887 1 H s 2 -0.714082 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.817238061757 0.000000000000 0.000000000000 + 0.000000000000 59.817238061757 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000572 5.308081 -0.000000 + + 2 2 0 0 -1.968650 -0.648894 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968650 -0.648894 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731655 -29.183797 59.352802 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.549305 0.000000 0.000000 0.034660 + 2 H 0.000000 0.000000 -0.209440 0.000000 0.000000 -0.034398 + 3 H 0.000000 0.000000 -5.339865 0.000000 0.000000 -0.000262 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1195869420890900 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100737094 4.14D-05 3.23D-05 22.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110073709360 + One-electron energy = -2.334414030667 + Two-electron energy = 0.763253148643 + Nuclear repulsion energy = 0.461087172663 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1724 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723636D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701316 1 H s 2 0.702063 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896956D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998141 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.117937D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713046 2 H s 1 0.709333 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.609331134531 0.000000000000 0.000000000000 + 0.000000000000 60.609331134531 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000764 5.221868 0.000000 + + 2 2 0 0 -1.964193 -0.648515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964193 -0.648515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782657 -28.531904 60.138745 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.669624 0.000000 0.000000 0.028646 + 2 H 0.000000 0.000000 -0.393317 0.000000 0.000000 -0.028191 + 3 H 0.000000 0.000000 -5.276307 0.000000 0.000000 -0.000455 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100737093604103 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023918960 4.66D-05 3.67D-05 22.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102391895971 + One-electron energy = -2.338063704282 + Two-electron energy = 0.771538488644 + Nuclear repulsion energy = 0.464133319668 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672843D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701318 1 H s 2 0.702624 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.843299D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996788 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.926603D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713000 2 H s 1 0.706710 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.396068841944 0.000000000000 0.000000000000 + 0.000000000000 61.396068841944 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000659 5.113769 0.000000 + + 2 2 0 0 -1.961157 -0.647941 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961157 -0.647941 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831113 -27.854186 60.919375 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.785230 0.000000 0.000000 0.023748 + 2 H 0.000000 0.000000 -0.577874 0.000000 0.000000 -0.022928 + 3 H 0.000000 0.000000 -5.207356 0.000000 0.000000 -0.000820 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023918959707841 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963211110 5.48D-05 4.35D-05 23.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096321110968 + One-electron energy = -2.348540784648 + Two-electron energy = 0.782358059495 + Nuclear repulsion energy = 0.469861614186 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640553D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700023 1 H s 2 0.702381 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.769727D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994307 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.548934D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714157 2 H s 1 0.703385 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.126637960566 0.000000000000 0.000000000000 + 0.000000000000 62.126637960566 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000365 4.967599 0.000000 + + 2 2 0 0 -1.959597 -0.647091 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959597 -0.647091 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879157 -27.153966 61.644272 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.893698 0.000000 0.000000 0.019820 + 2 H 0.000000 0.000000 -0.762729 0.000000 0.000000 -0.018267 + 3 H 0.000000 0.000000 -5.130969 0.000000 0.000000 -0.001553 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963211109679034 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917722306 6.84D-05 5.30D-05 23.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091772230641 + One-electron energy = -2.367183875299 + Two-electron energy = 0.796681115635 + Nuclear repulsion energy = 0.478730529024 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1633 + 2 -0.0767 + 3 0.0048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.632883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701063 2 H s 1 0.696524 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.672760D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989363 3 H s 1 -0.165768 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.811508D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717059 2 H s 1 0.698134 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.747891552672 0.000000000000 0.000000000000 + 0.000000000000 62.747891552672 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003678 4.749306 0.000000 + + 2 2 0 0 -1.959840 -0.645874 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959840 -0.645874 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929780 -26.464287 62.260702 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.992490 0.000000 0.000000 0.016694 + 2 H 0.000000 0.000000 -0.947367 0.000000 0.000000 -0.013519 + 3 H 0.000000 0.000000 -5.045123 0.000000 0.000000 -0.003175 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917722306408120 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0891223921 1.12D-04 7.99D-05 23.0 + 2 -1.0891224108 1.15D-07 9.12D-08 23.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089122410848 + One-electron energy = -2.398039596353 + Two-electron energy = 0.817122788067 + Nuclear repulsion energy = 0.491794397438 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1671 + 2 -0.0756 + 3 0.0102 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.671411D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697761 2 H s 1 0.687472 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.562294D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.977216 3 H s 1 -0.234701 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.021554D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723145 2 H s 1 0.687245 1 H s + 3 0.204411 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.095402555611 0.000000000000 0.000000000000 + 0.000000000000 63.095402555611 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.012193 4.348320 0.000000 + + 2 2 0 0 -1.963333 -0.644239 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963333 -0.644239 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981127 -25.884016 62.605514 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.073607 0.000000 0.000000 0.014207 + 2 H 0.000000 0.000000 -1.129914 0.000000 0.000000 -0.006619 + 3 H 0.000000 0.000000 -4.943694 0.000000 0.000000 -0.007588 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0891224108482882 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2825875121 4.77D-06 3.56D-06 23.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282587512089 + One-electron energy = -2.541565046898 + Two-electron energy = 0.746065221214 + Nuclear repulsion energy = 0.512912313594 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2910 + 2 -0.0802 + 3 0.1351 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.909784D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659124 2 H s 3 0.659122 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018259D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.350629D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.767371 2 H s 3 -0.767361 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.191232890010 0.000000000000 0.000000000000 + 0.000000000000 62.191232890010 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.086670 0.000000 + + 2 2 0 0 -2.040158 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040158 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380503 -37.698605 61.708365 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086805 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.292035 0.000000 0.000000 0.124060 + 3 H 0.000000 0.000000 -4.794770 0.000000 0.000000 -0.124062 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2825875120894190 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3307235326 4.19D-05 3.44D-05 23.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.330723532622 + One-electron energy = -2.634762456918 + Two-electron energy = 0.760317557250 + Nuclear repulsion energy = 0.543721367046 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3233 + 2 -0.0802 + 3 0.1777 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.233167D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.644927 2 H s 3 0.644927 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019508D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.776944D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.791620 2 H s 3 -0.791615 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.055949445661 0.000000000000 0.000000000000 + 0.000000000000 61.055949445661 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.090430 0.000000 + + 2 2 0 0 -2.051827 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051827 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376672 -37.743669 60.581896 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090502 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.473538 0.000000 0.000000 0.143680 + 3 H 0.000000 0.000000 -4.616965 0.000000 0.000000 -0.143681 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3307235326216607 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3991696160 3.55D-05 2.88D-05 23.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.399169616018 + One-electron energy = -2.777824612228 + Two-electron energy = 0.784292768788 + Nuclear repulsion energy = 0.594362227422 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3709 + 2 -0.0802 + 3 0.2486 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.708910D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623999 2 H s 3 0.623999 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015626D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.485516D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.835723 2 H s 3 -0.835720 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.677850870660 0.000000000000 0.000000000000 + 0.000000000000 59.677850870660 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.086574 0.000000 + + 2 2 0 0 -2.060443 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060443 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409511 -37.696283 59.214497 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086609 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.693436 0.000000 0.000000 0.163458 + 3 H 0.000000 0.000000 -4.393173 0.000000 0.000000 -0.163458 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3991696160178255 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4637260949 3.05D-05 2.83D-05 23.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463726094943 + One-electron energy = -2.929464311397 + Two-electron energy = 0.811105781918 + Nuclear repulsion energy = 0.654632434536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4199 + 2 -0.0801 + 3 0.3322 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.199425D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603100 2 H s 3 0.603100 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006590D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.321519D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894175 2 H s 3 -0.894173 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.712241947815 0.000000000000 0.000000000000 + 0.000000000000 58.712241947815 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.086980 0.000000 + + 2 2 0 0 -2.059951 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059951 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472026 -37.701039 58.256386 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086998 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.886116 0.000000 0.000000 0.169315 + 3 H 0.000000 0.000000 -4.200882 0.000000 0.000000 -0.169315 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4637260949425326 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5241929183 7.57D-05 7.26D-05 23.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524192918271 + One-electron energy = -3.101613695646 + Two-electron energy = 0.842018013968 + Nuclear repulsion energy = 0.735402763407 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4752 + 2 -0.0799 + 3 0.4385 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.751701D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581406 2 H s 3 0.581406 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993514D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.384718D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.979776 2 H s 3 -0.979775 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.950671795887 0.000000000000 0.000000000000 + 0.000000000000 57.950671795887 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.088640 0.000000 + + 2 2 0 0 -2.050938 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050938 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557582 -37.721158 57.500729 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088649 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.071377 0.000000 0.000000 0.153835 + 3 H 0.000000 0.000000 -4.017272 0.000000 0.000000 -0.153836 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5241929182708223 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5748887054 3.10D-05 3.03D-05 23.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.574888705419 + One-electron energy = -3.323740468178 + Two-electron energy = 0.880394259171 + Nuclear repulsion energy = 0.868457503587 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5479 + 2 -0.0798 + 3 0.5972 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.479443D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.557310 2 H s 3 0.557310 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.976080D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.971916D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.132011 2 H s 3 -1.132011 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.138344833497 0.000000000000 0.000000000000 + 0.000000000000 57.138344833497 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.082911 0.000000 + + 2 2 0 0 -2.031913 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031913 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668939 -37.651378 56.694709 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.082916 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.269477 0.000000 0.000000 0.084118 + 3 H 0.000000 0.000000 -3.813439 0.000000 0.000000 -0.084118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5748887054192822 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840603293 9.34D-05 9.14D-05 23.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584060329350 + One-electron energy = -3.435396043154 + Two-electron energy = 0.891819130378 + Nuclear repulsion energy = 0.959516583427 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5924 + 2 -0.0796 + 3 0.7063 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.924186D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545310 2 H s 3 0.545310 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961772D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.062983D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.252832 2 H s 3 -1.252832 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.795401424241 0.000000000000 0.000000000000 + 0.000000000000 61.795401424241 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.346804 0.000000 + + 2 2 0 0 -2.019124 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019124 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728402 -40.931460 61.315607 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.346805 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.505308 0.000000 0.000000 -0.005663 + 3 H 0.000000 0.000000 -3.841497 0.000000 0.000000 0.005663 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840603293499784 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840736481 3.97D-05 3.37D-05 23.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584073648127 + One-electron energy = -3.413666660331 + Two-electron energy = 0.881598374282 + Nuclear repulsion energy = 0.947994637923 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5918 + 2 -0.0796 + 3 0.7047 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.917970D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545465 2 H s 3 0.545465 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957306D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.046985D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250963 2 H s 3 -1.250963 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.939248272812 0.000000000000 0.000000000000 + 0.000000000000 67.939248272812 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.659098 0.000000 + + 2 2 0 0 -2.019303 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019303 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727627 -44.993111 67.411751 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.659098 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.660083 0.000000 0.000000 -0.004048 + 3 H 0.000000 0.000000 -3.999015 0.000000 0.000000 0.004048 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840736481265791 + neb: sum0a,sum0b,sum0,sum0_old= 1.0355947537619150E-002 1.0247304364723823E-002 1.0247304364723823E-002 1.0355947537619150E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 2.2863487403839935E-002 + + neb: Path Energy # 16 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840837505635450 + neb: 3 -1.5840801978214158 + neb: 4 -1.5836276163938885 + neb: 5 -1.5495685336237139 + neb: 6 -1.4884901371688586 + neb: 7 -1.4282954700524750 + neb: 8 -1.3724180439707661 + neb: 9 -1.3224500325972093 + neb: 10 -1.2790106055672603 + neb: 11 -1.2420075523939034 + neb: 12 -1.2109213137668424 + neb: 13 -1.1850361295612051 + neb: 14 -1.1636040997311354 + neb: 15 -1.1459344726288325 + neb: 16 -1.1314262689977443 + neb: 17 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2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584084 +H 0.000000 0.000000 2.116467 +H 0.000000 0.000000 1.406208 +H 0.000000 0.000000 -3.522674 + 3 +energy= -1.584080 +H 0.000000 0.000000 2.024092 +H 0.000000 0.000000 1.314571 +H 0.000000 0.000000 -3.338663 + 3 +energy= -1.583628 +H 0.000000 0.000000 1.909479 +H 0.000000 0.000000 1.218015 +H 0.000000 0.000000 -3.127494 + 3 +energy= -1.549569 +H 0.000000 0.000000 1.991691 +H 0.000000 0.000000 1.054778 +H 0.000000 0.000000 -3.046469 + 3 +energy= -1.488490 +H 0.000000 0.000000 2.087032 +H 0.000000 0.000000 0.940032 +H 0.000000 0.000000 -3.027065 + 3 +energy= -1.428295 +H 0.000000 0.000000 2.174799 +H 0.000000 0.000000 0.839023 +H 0.000000 0.000000 -3.013821 + 3 +energy= -1.372418 +H 0.000000 0.000000 2.259299 +H 0.000000 0.000000 0.742395 +H 0.000000 0.000000 -3.001694 + 3 +energy= -1.322450 +H 0.000000 0.000000 2.341763 +H 0.000000 0.000000 0.647529 +H 0.000000 0.000000 -2.989291 + 3 +energy= -1.279011 +H 0.000000 0.000000 2.422430 +H 0.000000 0.000000 0.553495 +H 0.000000 0.000000 -2.975925 + 3 +energy= -1.242008 +H 0.000000 0.000000 2.501319 +H 0.000000 0.000000 0.459801 +H 0.000000 0.000000 -2.961120 + 3 +energy= -1.210921 +H 0.000000 0.000000 2.578420 +H 0.000000 0.000000 0.366070 +H 0.000000 0.000000 -2.944490 + 3 +energy= -1.185036 +H 0.000000 0.000000 2.653723 +H 0.000000 0.000000 0.271994 +H 0.000000 0.000000 -2.925717 + 3 +energy= -1.163604 +H 0.000000 0.000000 2.727219 +H 0.000000 0.000000 0.177347 +H 0.000000 0.000000 -2.904567 + 3 +energy= -1.145934 +H 0.000000 0.000000 2.798900 +H 0.000000 0.000000 0.081987 +H 0.000000 0.000000 -2.880887 + 3 +energy= -1.131426 +H 0.000000 0.000000 2.868749 +H 0.000000 0.000000 -0.014136 +H 0.000000 0.000000 -2.854613 + 3 +energy= -1.119587 +H 0.000000 0.000000 2.936564 +H 0.000000 0.000000 -0.110831 +H 0.000000 0.000000 -2.825734 + 3 +energy= -1.110074 +H 0.000000 0.000000 3.000234 +H 0.000000 0.000000 -0.208134 +H 0.000000 0.000000 -2.792100 + 3 +energy= -1.102392 +H 0.000000 0.000000 3.061410 +H 0.000000 0.000000 -0.305798 +H 0.000000 0.000000 -2.755613 + 3 +energy= -1.096321 +H 0.000000 0.000000 3.118809 +H 0.000000 0.000000 -0.403619 +H 0.000000 0.000000 -2.715191 + 3 +energy= -1.091772 +H 0.000000 0.000000 3.171088 +H 0.000000 0.000000 -0.501325 +H 0.000000 0.000000 -2.669763 + 3 +energy= -1.089122 +H 0.000000 0.000000 3.214013 +H 0.000000 0.000000 -0.597924 +H 0.000000 0.000000 -2.616089 + 3 +energy= -1.282588 +H 0.000000 0.000000 3.220997 +H 0.000000 0.000000 -0.683715 +H 0.000000 0.000000 -2.537282 + 3 +energy= -1.330724 +H 0.000000 0.000000 3.222954 +H 0.000000 0.000000 -0.779762 +H 0.000000 0.000000 -2.443192 + 3 +energy= -1.399170 +H 0.000000 0.000000 3.220893 +H 0.000000 0.000000 -0.896127 +H 0.000000 0.000000 -2.324766 + 3 +energy= -1.463726 +H 0.000000 0.000000 3.221099 +H 0.000000 0.000000 -0.998089 +H 0.000000 0.000000 -2.223010 + 3 +energy= -1.524193 +H 0.000000 0.000000 3.221973 +H 0.000000 0.000000 -1.096125 +H 0.000000 0.000000 -2.125848 + 3 +energy= -1.574889 +H 0.000000 0.000000 3.218939 +H 0.000000 0.000000 -1.200955 +H 0.000000 0.000000 -2.017984 + 3 +energy= -1.584060 +H 0.000000 0.000000 3.358583 +H 0.000000 0.000000 -1.325752 +H 0.000000 0.000000 -2.032832 + 3 +energy= -1.584074 +H 0.000000 0.000000 3.523842 +H 0.000000 0.000000 -1.407655 +H 0.000000 0.000000 -2.116187 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 16 -1.385807 -1.145934 -1.584084 -1.089122 0.02286 0.00606 0.00061 0.00107 23.3 + + + it,converged= 16 F + neb: iteration # 17 + neb: using fixed point + neb: ||,= 0.10482174631532865 0.32745196673804083 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840853862 3.20D-05 3.03D-05 23.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085386199 + One-electron energy = -3.405897174201 + Two-electron energy = 0.879938912577 + Nuclear repulsion energy = 0.941872875425 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5896 + 2 -0.0796 + 3 0.6990 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.895714D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546021 1 H s 2 0.546021 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957356D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.989901D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244319 1 H s 2 -1.244319 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.401997829316 0.000000000000 0.000000000000 + 0.000000000000 68.401997829316 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.681381 -0.000000 + + 2 2 0 0 -2.019942 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019942 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724839 -45.290384 67.870908 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.015086 0.000000 0.000000 0.001637 + 2 H 0.000000 0.000000 2.666296 0.000000 0.000000 -0.001637 + 3 H 0.000000 0.000000 -6.681382 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840853861993640 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840863602 3.54D-05 3.13D-05 23.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086360196 + One-electron energy = -3.430969447884 + Two-electron energy = 0.892295018547 + Nuclear repulsion energy = 0.954588069141 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0796 + 3 0.6994 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.897229D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545983 1 H s 2 0.545983 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963081D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.993780D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244769 1 H s 2 -1.244769 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.866399931487 0.000000000000 0.000000000000 + 0.000000000000 60.866399931487 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.297358 -0.000000 + + 2 2 0 0 -2.019899 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019899 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725026 -40.306260 60.393818 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.822738 0.000000 0.000000 0.001255 + 2 H 0.000000 0.000000 2.474621 0.000000 0.000000 -0.001255 + 3 H 0.000000 0.000000 -6.297360 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840863601964039 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839073717 5.32D-05 3.85D-05 23.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583907371737 + One-electron energy = -3.472262756505 + Two-electron energy = 0.906799145351 + Nuclear repulsion energy = 0.981556239416 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5958 + 2 -0.0797 + 3 0.7151 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.958412D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544466 1 H s 2 0.544466 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967958D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.151463D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.263221 1 H s 2 -1.263221 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.720223715869 0.000000000000 0.000000000000 + 0.000000000000 54.720223715869 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.967832 -0.000000 + + 2 2 0 0 -2.018141 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018141 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732632 -36.264602 54.295363 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.644497 0.000000 0.000000 -0.014765 + 2 H 0.000000 0.000000 2.323341 0.000000 0.000000 0.014765 + 3 H 0.000000 0.000000 -5.967838 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839073717371155 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5579018999 1.41D-04 1.34D-04 23.7 + 2 -1.5579018542 1.12D-06 1.06D-06 23.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.557901854228 + One-electron energy = -3.261480237396 + Two-electron energy = 0.880336832275 + Nuclear repulsion energy = 0.823241550892 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5168 + 2 -0.0800 + 3 0.5265 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.167721D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566941 1 H s 2 0.566941 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996129D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.265100D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.060697 1 H s 2 -1.060700 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.309561506944 0.000000000000 0.000000000000 + 0.000000000000 50.309561506944 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.684126 -0.000000 + + 2 2 0 0 -2.040597 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040597 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.622818 -32.959074 49.918946 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.694881 0.000000 0.000000 0.122811 + 2 H 0.000000 0.000000 1.989272 0.000000 0.000000 -0.122811 + 3 H 0.000000 0.000000 -5.684153 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5579018542279832 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4935226753 2.24D-04 1.94D-04 23.7 + 2 -1.4935226318 1.83D-06 1.57D-06 23.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.493522631850 + One-electron energy = -3.044415700056 + Two-electron energy = 0.843068031327 + Nuclear repulsion energy = 0.707825036879 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4454 + 2 -0.0802 + 3 0.3796 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.453929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592797 1 H s 2 0.592797 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019503D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.796245D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.930756 1 H s 2 -0.930763 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.513707169038 0.000000000000 0.000000000000 + 0.000000000000 50.513707169038 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.647221 -0.000000 + + 2 2 0 0 -2.056689 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056689 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.510458 -32.541255 50.121506 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.892234 0.000000 0.000000 0.165357 + 2 H 0.000000 0.000000 1.755050 0.000000 0.000000 -0.165357 + 3 H 0.000000 0.000000 -5.647284 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4935226318499673 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4315649570 2.96D-04 2.43D-04 23.8 + 2 -1.4315649250 1.87D-06 1.39D-06 23.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.431564924995 + One-electron energy = -2.889315778908 + Two-electron energy = 0.816087034474 + Nuclear repulsion energy = 0.641663819439 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3948 + 2 -0.0803 + 3 0.2879 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.947503D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613696 1 H s 2 0.613696 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034614D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.878945D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862306 1 H s 2 -0.862319 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.972882228323 0.000000000000 0.000000000000 + 0.000000000000 50.972882228323 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000034 5.623637 -0.000000 + + 2 2 0 0 -2.061272 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061272 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437306 -32.276091 50.577116 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.064290 0.000000 0.000000 0.168380 + 2 H 0.000000 0.000000 1.559473 0.000000 0.000000 -0.168380 + 3 H 0.000000 0.000000 -5.623763 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4315649249949380 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3750916031 3.68D-04 2.89D-04 23.8 + 2 -1.3750915918 2.34D-06 2.00D-06 23.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.375091591834 + One-electron energy = -2.766752555118 + Two-electron energy = 0.795687555978 + Nuclear repulsion energy = 0.595973407305 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3538 + 2 -0.0804 + 3 0.2220 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.538257D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631469 1 H s 2 0.631469 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043790D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.219952D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818612 1 H s 2 -0.818635 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.539053834667 0.000000000000 0.000000000000 + 0.000000000000 51.539053834667 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000053 5.602078 -0.000000 + + 2 2 0 0 -2.058479 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058479 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393567 -32.035259 51.138892 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.225933 0.000000 0.000000 0.157771 + 2 H 0.000000 0.000000 1.376384 0.000000 0.000000 -0.157769 + 3 H 0.000000 0.000000 -5.602317 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3750915918339768 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3248613296 4.49D-04 3.40D-04 23.8 + 2 -1.3248613520 4.63D-06 4.60D-06 23.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324861352011 + One-electron energy = -2.667082383437 + Two-electron energy = 0.780306817834 + Nuclear repulsion energy = 0.561914213592 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3194 + 2 -0.0805 + 3 0.1723 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.193572D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646669 1 H s 2 0.646671 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047830D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.722582D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788393 1 H s 2 -0.788434 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.188524102044 0.000000000000 0.000000000000 + 0.000000000000 52.188524102044 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000078 5.580040 -0.000000 + + 2 2 0 0 -2.050668 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050668 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375720 -31.790981 51.783320 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.382514 0.000000 0.000000 0.141512 + 2 H 0.000000 0.000000 1.197967 0.000000 0.000000 -0.141509 + 3 H 0.000000 0.000000 -5.580481 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3248613520107297 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2812280336 5.39D-04 3.96D-04 23.9 + 2 -1.2812281069 8.99D-06 8.98D-06 23.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281228106906 + One-electron energy = -2.585917640919 + Two-electron energy = 0.769009251735 + Nuclear repulsion energy = 0.535680282277 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2901 + 2 -0.0805 + 3 0.1340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.900858D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659502 1 H s 2 0.659505 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047239D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999969 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.339691D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766708 1 H s 2 -0.766781 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.907254184870 0.000000000000 0.000000000000 + 0.000000000000 52.907254184870 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000110 5.556378 -0.000000 + + 2 2 0 0 -2.039781 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039781 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381046 -31.531300 52.496469 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.535459 0.000000 0.000000 0.123446 + 2 H 0.000000 0.000000 1.021715 0.000000 0.000000 -0.123440 + 3 H 0.000000 0.000000 -5.557174 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2812281069060751 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2440320500 6.37D-04 4.56D-04 23.9 + 2 -1.2440321954 5.30D-07 3.92D-07 23.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244032195367 + One-electron energy = -2.520261896942 + Two-electron energy = 0.761058844591 + Nuclear repulsion energy = 0.515170856983 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2653 + 2 -0.0804 + 3 0.1041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.652502D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670145 1 H s 2 0.670161 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042451D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.041407D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750833 1 H s 2 -0.750949 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.683186984107 0.000000000000 0.000000000000 + 0.000000000000 53.683186984107 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000099 5.530238 0.000000 + + 2 2 0 0 -2.027438 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027438 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405824 -31.248199 53.266378 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.685156 0.000000 0.000000 0.105646 + 2 H 0.000000 0.000000 0.846494 0.000000 0.000000 -0.105635 + 3 H 0.000000 0.000000 -5.531649 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2440321953671440 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2127415831 7.41D-04 5.28D-04 23.9 + 2 -1.2127418239 9.98D-07 7.53D-07 23.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212741823861 + One-electron energy = -2.467689207502 + Two-electron energy = 0.755868407504 + Nuclear repulsion energy = 0.499078976138 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2442 + 2 -0.0803 + 3 0.0807 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.442268D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678814 1 H s 2 0.678844 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034035D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999909 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.067404D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739068 1 H s 2 -0.739262 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.505675072221 0.000000000000 0.000000000000 + 0.000000000000 54.505675072221 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000100 5.500790 -0.000000 + + 2 2 0 0 -2.014874 -0.649469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014874 -0.649469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.446180 -30.934912 54.082480 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.831746 0.000000 0.000000 0.089244 + 2 H 0.000000 0.000000 0.671506 0.000000 0.000000 -0.089224 + 3 H 0.000000 0.000000 -5.503252 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2127418238605290 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1866425096 8.47D-04 6.12D-04 24.0 + 2 -1.1866428696 1.46D-06 1.13D-06 24.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186642869561 + One-electron energy = -2.426186612052 + Two-electron energy = 0.752991337695 + Nuclear repulsion energy = 0.486552404796 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2265 + 2 -0.0802 + 3 0.0620 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.264625D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685733 1 H s 2 0.685787 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022289D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999846 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.204168D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730292 1 H s 2 -0.730615 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.365687385410 0.000000000000 0.000000000000 + 0.000000000000 55.365687385410 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000077 5.467142 -0.000000 + + 2 2 0 0 -2.002950 -0.649429 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002950 -0.649429 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497354 -30.585603 54.935815 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.975304 0.000000 0.000000 0.074747 + 2 H 0.000000 0.000000 0.496082 0.000000 0.000000 -0.074713 + 3 H 0.000000 0.000000 -5.471386 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1866428695606972 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1649919167 9.52D-04 6.95D-04 24.0 + 2 -1.1649924181 1.90D-06 1.52D-06 24.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164992418145 + One-electron energy = -2.394123670378 + Two-electron energy = 0.752102079989 + Nuclear repulsion energy = 0.477029172244 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2115 + 2 -0.0801 + 3 0.0471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.114812D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691126 1 H s 2 0.691222 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007258D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999742 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.712591D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723717 1 H s 2 -0.724254 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.256004695048 0.000000000000 0.000000000000 + 0.000000000000 56.256004695048 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 5.428294 -0.000000 + + 2 2 0 0 -1.992204 -0.649364 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992204 -0.649364 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554777 -30.195768 55.819219 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.115855 0.000000 0.000000 0.062245 + 2 H 0.000000 0.000000 0.319682 0.000000 0.000000 -0.062185 + 3 H 0.000000 0.000000 -5.435536 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1649924181454676 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471090680 1.05D-03 7.73D-04 24.1 + 2 -1.1471098298 2.34D-06 1.94D-06 24.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147109829805 + One-electron energy = -2.370239119889 + Two-electron energy = 0.752982914344 + Nuclear repulsion energy = 0.470146375740 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1989 + 2 -0.0799 + 3 0.0351 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.988953D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695205 1 H s 2 0.695369 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988514D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999569 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.511729D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718760 1 H s 2 -0.719648 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.170559348185 0.000000000000 0.000000000000 + 0.000000000000 57.170559348185 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000106 5.383005 -0.000000 + + 2 2 0 0 -1.982928 -0.649259 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982928 -0.649259 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614398 -29.762446 56.726673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.253339 0.000000 0.000000 0.051605 + 2 H 0.000000 0.000000 0.141932 0.000000 0.000000 -0.051505 + 3 H 0.000000 0.000000 -5.395271 0.000000 0.000000 -0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471098298045881 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1324131094 1.15D-03 8.45D-04 24.1 + 2 -1.1324140511 2.60D-06 2.22D-06 24.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132414051087 + One-electron energy = -2.353623462159 + Two-electron energy = 0.755519386351 + Nuclear repulsion energy = 0.465690024721 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1884 + 2 -0.0796 + 3 0.0254 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.884085D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698149 1 H s 2 0.698428 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964910D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999282 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.544658D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714962 1 H s 2 -0.716429 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.102162826668 0.000000000000 0.000000000000 + 0.000000000000 58.102162826668 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000287 5.329540 -0.000000 + + 2 2 0 0 -1.975241 -0.649094 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975241 -0.649094 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.673049 -29.284222 57.651043 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.387477 0.000000 0.000000 0.042637 + 2 H 0.000000 0.000000 -0.037267 0.000000 0.000000 -0.042469 + 3 H 0.000000 0.000000 -5.350210 0.000000 0.000000 -0.000168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1324140510872800 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1204187894 1.24D-03 9.12D-04 24.1 + 2 -1.1204199436 3.56D-06 3.16D-06 24.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120419943608 + One-electron energy = -2.343676157049 + Two-electron energy = 0.759696267048 + Nuclear repulsion energy = 0.463559946393 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1798 + 2 -0.0793 + 3 0.0177 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.798105D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700089 1 H s 2 0.700562 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934449D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998804 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.773538D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711931 1 H s 2 -0.714353 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.040086593303 0.000000000000 0.000000000000 + 0.000000000000 59.040086593303 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000509 5.265288 0.000000 + + 2 2 0 0 -1.969147 -0.648839 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969147 -0.648839 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728699 -28.761711 58.581685 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.517633 0.000000 0.000000 0.035165 + 2 H 0.000000 0.000000 -0.217628 0.000000 0.000000 -0.034881 + 3 H 0.000000 0.000000 -5.300005 0.000000 0.000000 -0.000284 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1204199436075890 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1107984442 1.39D-03 1.02D-03 24.2 + 2 -1.1107999656 5.24D-06 4.80D-06 24.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110799965553 + One-electron energy = -2.340920139137 + Two-electron energy = 0.765969238029 + Nuclear repulsion energy = 0.464150935554 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1731 + 2 -0.0789 + 3 0.0118 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.730535D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701053 1 H s 2 0.701863 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893617D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997976 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.184760D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713329 2 H s 1 0.709280 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.872877594550 0.000000000000 0.000000000000 + 0.000000000000 59.872877594550 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000656 5.180478 0.000000 + + 2 2 0 0 -1.964644 -0.648439 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964644 -0.648439 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780402 -28.147021 59.408010 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.638925 0.000000 0.000000 0.029080 + 2 H 0.000000 0.000000 -0.399565 0.000000 0.000000 -0.028586 + 3 H 0.000000 0.000000 -5.239359 0.000000 0.000000 -0.000494 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1107999655534140 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1030346314 1.54D-03 1.12D-03 24.2 + 2 -1.1030366291 7.83D-06 7.37D-06 24.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103036629095 + One-electron energy = -2.344352591384 + Two-electron energy = 0.774218417843 + Nuclear repulsion energy = 0.467097544446 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1680 + 2 -0.0784 + 3 0.0076 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.679820D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701006 1 H s 2 0.702415 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.837982D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996533 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.622454D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713324 2 H s 1 0.706537 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.698591056594 0.000000000000 0.000000000000 + 0.000000000000 60.698591056594 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000463 5.073035 0.000000 + + 2 2 0 0 -1.961584 -0.647842 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961584 -0.647842 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829690 -27.507399 60.227312 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.755434 0.000000 0.000000 0.024116 + 2 H 0.000000 0.000000 -0.582094 0.000000 0.000000 -0.023230 + 3 H 0.000000 0.000000 -5.173341 0.000000 0.000000 -0.000887 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1030366290952327 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0969422857 1.77D-03 1.27D-03 24.2 + 2 -1.0969451689 6.38D-06 4.53D-06 24.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096945168889 + One-electron energy = -2.354928302002 + Two-electron energy = 0.785130238767 + Nuclear repulsion energy = 0.472852894346 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1648 + 2 -0.0776 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648432D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699595 1 H s 2 0.702130 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762622D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993881 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.366101D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714576 2 H s 1 0.703037 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.433470567834 0.000000000000 0.000000000000 + 0.000000000000 61.433470567834 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000777 4.924339 0.000000 + + 2 2 0 0 -1.960054 -0.646965 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960054 -0.646965 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878533 -26.832501 60.956486 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.863224 0.000000 0.000000 0.020149 + 2 H 0.000000 0.000000 -0.764773 0.000000 0.000000 -0.018470 + 3 H 0.000000 0.000000 -5.098452 0.000000 0.000000 -0.001679 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0969451688890668 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0924360222 2.11D-03 1.49D-03 24.3 + 2 -1.0924407591 1.57D-05 1.11D-05 24.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092440759078 + One-electron energy = -2.374009660357 + Two-electron energy = 0.799703846318 + Nuclear repulsion energy = 0.481865054961 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1643 + 2 -0.0766 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.642960D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700718 2 H s 1 0.695828 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.664530D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988566 3 H s 1 -0.171444 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.897783D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717654 2 H s 1 0.697458 1 H s + 3 0.150592 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.024115373520 0.000000000000 0.000000000000 + 0.000000000000 62.024115373520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004474 4.698201 0.000000 + + 2 2 0 0 -1.960411 -0.645719 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960411 -0.645719 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929714 -26.160929 61.542545 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.959636 0.000000 0.000000 0.017001 + 2 H 0.000000 0.000000 -0.946760 0.000000 0.000000 -0.013558 + 3 H 0.000000 0.000000 -5.012876 0.000000 0.000000 -0.003443 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0924407590778094 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0899787723 2.66D-03 1.92D-03 24.3 + 2 -1.0899897212 6.68D-05 4.78D-05 24.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089989721180 + One-electron energy = -2.406303688631 + Two-electron energy = 0.820935112329 + Nuclear repulsion energy = 0.495378855122 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1688 + 2 -0.0756 + 3 0.0120 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.687889D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697162 2 H s 1 0.685872 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.556552D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975160 3 H s 1 -0.244042 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.204339D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724149 2 H s 1 0.685589 1 H s + 3 0.212409 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.261337320203 0.000000000000 0.000000000000 + 0.000000000000 62.261337320203 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013794 4.268988 0.000000 + + 2 2 0 0 -1.964312 -0.644062 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964312 -0.644062 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979817 -25.591236 61.777925 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.034466 0.000000 0.000000 0.014511 + 2 H 0.000000 0.000000 -1.125706 0.000000 0.000000 -0.006158 + 3 H 0.000000 0.000000 -4.908760 0.000000 0.000000 -0.008353 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0899897211799769 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2852455446 1.19D-04 8.84D-05 24.3 + 2 -1.2852455518 7.00D-08 6.78D-08 24.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285245551774 + One-electron energy = -2.549482730320 + Two-electron energy = 0.748238861658 + Nuclear repulsion energy = 0.515998316889 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2928 + 2 -0.0802 + 3 0.1373 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.927547D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658350 2 H s 3 0.658348 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020103D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.372949D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768597 2 H s 3 -0.768586 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.461280295693 0.000000000000 0.000000000000 + 0.000000000000 61.461280295693 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.050966 0.000000 + + 2 2 0 0 -2.040926 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040926 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379554 -37.265379 60.984080 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.051114 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.284850 0.000000 0.000000 0.125246 + 3 H 0.000000 0.000000 -4.766263 0.000000 0.000000 -0.125248 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2852455517737100 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3344409171 6.74D-05 5.66D-05 24.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.334440917140 + One-electron energy = -2.643639743383 + Two-electron energy = 0.762230263876 + Nuclear repulsion energy = 0.546968562366 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3258 + 2 -0.0802 + 3 0.1812 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.258387D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643814 2 H s 3 0.643814 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020312D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.812024D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.793693 2 H s 3 -0.793687 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.633017128238 0.000000000000 0.000000000000 + 0.000000000000 60.633017128238 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.071847 0.000000 + + 2 2 0 0 -2.052534 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052534 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377415 -37.517650 60.162248 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071919 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.477122 0.000000 0.000000 0.145020 + 3 H 0.000000 0.000000 -4.594797 0.000000 0.000000 -0.145020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3344409171404867 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3964860542 4.52D-05 3.44D-05 24.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.396486054236 + One-electron energy = -2.771685519517 + Two-electron energy = 0.783148812588 + Nuclear repulsion energy = 0.592050652693 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3690 + 2 -0.0802 + 3 0.2455 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.689648D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624839 2 H s 3 0.624838 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015748D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.454874D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833716 2 H s 3 -0.833714 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.785028965233 0.000000000000 0.000000000000 + 0.000000000000 59.785028965233 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.089958 0.000000 + + 2 2 0 0 -2.060280 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060280 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407531 -37.737492 59.320843 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.089993 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.686905 0.000000 0.000000 0.162902 + 3 H 0.000000 0.000000 -4.403088 0.000000 0.000000 -0.162903 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3964860542356154 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4628402146 2.60D-05 2.42D-05 24.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462840214583 + One-electron energy = -2.926898354422 + Two-electron energy = 0.810543570227 + Nuclear repulsion energy = 0.653514569612 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.192218D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603398 2 H s 3 0.603398 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006579D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.308473D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893205 2 H s 3 -0.893204 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.802566085518 0.000000000000 0.000000000000 + 0.000000000000 58.802566085518 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.091223 0.000000 + + 2 2 0 0 -2.060017 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060017 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470979 -37.752706 58.346009 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.091240 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.885622 0.000000 0.000000 0.169353 + 3 H 0.000000 0.000000 -4.205619 0.000000 0.000000 -0.169354 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4628402145832919 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5260243052 7.48D-05 7.24D-05 24.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526024305226 + One-electron energy = -3.107927707539 + Two-electron energy = 0.843226551483 + Nuclear repulsion energy = 0.738676850830 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4771 + 2 -0.0799 + 3 0.4424 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.771204D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580688 2 H s 3 0.580688 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993147D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.424474D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.983235 2 H s 3 -0.983234 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.862474418098 0.000000000000 0.000000000000 + 0.000000000000 57.862474418098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.085117 0.000000 + + 2 2 0 0 -2.050503 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050503 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560687 -37.678264 57.413216 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.085126 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075588 0.000000 0.000000 0.152799 + 3 H 0.000000 0.000000 -4.009538 0.000000 0.000000 -0.152799 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5260243052261124 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5781937402 5.73D-06 5.33D-06 24.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578193740180 + One-electron energy = -3.352443260730 + Two-electron energy = 0.886019557156 + Nuclear repulsion energy = 0.888229963394 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5567 + 2 -0.0797 + 3 0.6178 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.566759D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554797 2 H s 3 0.554797 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974980D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.177994D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.153827 2 H s 3 -1.153826 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.374033144936 0.000000000000 0.000000000000 + 0.000000000000 56.374033144936 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.044801 0.000000 + + 2 2 0 0 -2.029416 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029416 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.681234 -37.189197 55.936331 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.044806 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.271802 0.000000 0.000000 0.070149 + 3 H 0.000000 0.000000 -3.773004 0.000000 0.000000 -0.070149 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5781937401796695 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840801084 8.78D-05 8.59D-05 24.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080108441 + One-electron energy = -3.425004231485 + Two-electron energy = 0.889986947969 + Nuclear repulsion energy = 0.950937175075 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5891 + 2 -0.0796 + 3 0.6977 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.890526D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546151 2 H s 3 0.546151 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962213D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.976638D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.242781 2 H s 3 -1.242781 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.013622736155 0.000000000000 0.000000000000 + 0.000000000000 62.013622736155 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.357116 0.000000 + + 2 2 0 0 -2.020092 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020092 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724184 -41.062459 61.532134 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357117 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503011 0.000000 0.000000 0.002941 + 3 H 0.000000 0.000000 -3.854106 0.000000 0.000000 -0.002941 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840801084408831 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840843368 3.32D-05 2.72D-05 24.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084336833 + One-electron energy = -3.404686898630 + Two-electron energy = 0.879465663784 + Nuclear repulsion energy = 0.941136898013 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5894 + 2 -0.0796 + 3 0.6987 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.894403D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546054 2 H s 3 0.546054 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957194D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.986548D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.243930 2 H s 3 -1.243930 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.681786979553 0.000000000000 0.000000000000 + 0.000000000000 68.681786979553 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.695178 -0.000000 + + 2 2 0 0 -2.019980 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019980 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724674 -45.474939 68.148525 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.695179 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.672903 0.000000 0.000000 0.001967 + 3 H 0.000000 0.000000 -4.022275 0.000000 0.000000 -0.001967 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840843368328859 + neb: sum0a,sum0b,sum0,sum0_old= 1.0247304364723823E-002 9.2010843512450504E-003 9.2010843512450504E-003 1.0247304364723823E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 39 2.1384885175296353E-002 + + neb: Path Energy # 17 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840853861993640 + neb: 3 -1.5840863601964039 + neb: 4 -1.5839073717371155 + neb: 5 -1.5579018542279832 + neb: 6 -1.4935226318499673 + neb: 7 -1.4315649249949380 + neb: 8 -1.3750915918339768 + neb: 9 -1.3248613520107297 + neb: 10 -1.2812281069060751 + neb: 11 -1.2440321953671440 + neb: 12 -1.2127418238605290 + neb: 13 -1.1866428695606972 + neb: 14 -1.1649924181454676 + neb: 15 -1.1471098298045881 + neb: 16 -1.1324140510872800 + neb: 17 -1.1204199436075890 + neb: 18 -1.1107999655534140 + neb: 19 -1.1030366290952327 + neb: 20 -1.0969451688890668 + neb: 21 -1.0924407590778094 + neb: 22 -1.0899897211799769 + neb: 23 -1.2852455517737100 + neb: 24 -1.3344409171404867 + neb: 25 -1.3964860542356154 + neb: 26 -1.4628402145832919 + neb: 27 -1.5260243052261124 + neb: 28 -1.5781937401796695 + neb: 29 -1.5840801084408831 + neb: 30 -1.5840843368328859 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584085 +H 0.000000 0.000000 2.124691 +H 0.000000 0.000000 1.410943 +H 0.000000 0.000000 -3.535634 + 3 +energy= -1.584086 +H 0.000000 0.000000 2.022905 +H 0.000000 0.000000 1.309513 +H 0.000000 0.000000 -3.332418 + 3 +energy= -1.583907 +H 0.000000 0.000000 1.928584 +H 0.000000 0.000000 1.229459 +H 0.000000 0.000000 -3.158043 + 3 +energy= -1.557902 +H 0.000000 0.000000 1.955246 +H 0.000000 0.000000 1.052677 +H 0.000000 0.000000 -3.007923 + 3 +energy= -1.493523 +H 0.000000 0.000000 2.059681 +H 0.000000 0.000000 0.928732 +H 0.000000 0.000000 -2.988413 + 3 +energy= -1.431565 +H 0.000000 0.000000 2.150729 +H 0.000000 0.000000 0.825237 +H 0.000000 0.000000 -2.975966 + 3 +energy= -1.375092 +H 0.000000 0.000000 2.236266 +H 0.000000 0.000000 0.728351 +H 0.000000 0.000000 -2.964617 + 3 +energy= -1.324861 +H 0.000000 0.000000 2.319126 +H 0.000000 0.000000 0.633936 +H 0.000000 0.000000 -2.953062 + 3 +energy= -1.281228 +H 0.000000 0.000000 2.400060 +H 0.000000 0.000000 0.540668 +H 0.000000 0.000000 -2.940729 + 3 +energy= -1.244032 +H 0.000000 0.000000 2.479277 +H 0.000000 0.000000 0.447945 +H 0.000000 0.000000 -2.927222 + 3 +energy= -1.212742 +H 0.000000 0.000000 2.556849 +H 0.000000 0.000000 0.355345 +H 0.000000 0.000000 -2.912195 + 3 +energy= -1.186643 +H 0.000000 0.000000 2.632817 +H 0.000000 0.000000 0.262515 +H 0.000000 0.000000 -2.895332 + 3 +energy= -1.164992 +H 0.000000 0.000000 2.707193 +H 0.000000 0.000000 0.169168 +H 0.000000 0.000000 -2.876361 + 3 +energy= -1.147110 +H 0.000000 0.000000 2.779946 +H 0.000000 0.000000 0.075107 +H 0.000000 0.000000 -2.855054 + 3 +energy= -1.132414 +H 0.000000 0.000000 2.850929 +H 0.000000 0.000000 -0.019721 +H 0.000000 0.000000 -2.831208 + 3 +energy= -1.120420 +H 0.000000 0.000000 2.919804 +H 0.000000 0.000000 -0.115164 +H 0.000000 0.000000 -2.804641 + 3 +energy= -1.110800 +H 0.000000 0.000000 2.983989 +H 0.000000 0.000000 -0.211441 +H 0.000000 0.000000 -2.772549 + 3 +energy= -1.103037 +H 0.000000 0.000000 3.045644 +H 0.000000 0.000000 -0.308031 +H 0.000000 0.000000 -2.737613 + 3 +energy= -1.096945 +H 0.000000 0.000000 3.102683 +H 0.000000 0.000000 -0.404700 +H 0.000000 0.000000 -2.697983 + 3 +energy= -1.092441 +H 0.000000 0.000000 3.153702 +H 0.000000 0.000000 -0.501003 +H 0.000000 0.000000 -2.652699 + 3 +energy= -1.089990 +H 0.000000 0.000000 3.193301 +H 0.000000 0.000000 -0.595698 +H 0.000000 0.000000 -2.597603 + 3 +energy= -1.285246 +H 0.000000 0.000000 3.202110 +H 0.000000 0.000000 -0.679913 +H 0.000000 0.000000 -2.522197 + 3 +energy= -1.334441 +H 0.000000 0.000000 3.213120 +H 0.000000 0.000000 -0.781659 +H 0.000000 0.000000 -2.431461 + 3 +energy= -1.396486 +H 0.000000 0.000000 3.222684 +H 0.000000 0.000000 -0.892671 +H 0.000000 0.000000 -2.330013 + 3 +energy= -1.462840 +H 0.000000 0.000000 3.223344 +H 0.000000 0.000000 -0.997828 +H 0.000000 0.000000 -2.225517 + 3 +energy= -1.526024 +H 0.000000 0.000000 3.220109 +H 0.000000 0.000000 -1.098353 +H 0.000000 0.000000 -2.121755 + 3 +energy= -1.578194 +H 0.000000 0.000000 3.198773 +H 0.000000 0.000000 -1.202186 +H 0.000000 0.000000 -1.996587 + 3 +energy= -1.584080 +H 0.000000 0.000000 3.364040 +H 0.000000 0.000000 -1.324536 +H 0.000000 0.000000 -2.039504 + 3 +energy= -1.584084 +H 0.000000 0.000000 3.542934 +H 0.000000 0.000000 -1.414439 +H 0.000000 0.000000 -2.128495 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 17 -1.389580 -1.147110 -1.584086 -1.089990 0.02138 0.00574 0.01945 0.06887 24.6 + + + it,converged= 17 F + neb: iteration # 18 + neb: using fixed point + neb: ||,= 0.10050009419474426 0.28273708640803547 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840711173 2.30D-05 2.20D-05 24.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584071117287 + One-electron energy = -3.401543895947 + Two-electron energy = 0.878837287705 + Nuclear repulsion energy = 0.938635490954 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5885 + 2 -0.0796 + 3 0.6962 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.884969D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546291 1 H s 2 0.546291 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957248D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.962442D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.241137 1 H s 2 -1.241137 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.828510239937 0.000000000000 0.000000000000 + 0.000000000000 68.828510239937 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.702140 -0.000000 + + 2 2 0 0 -2.020252 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020252 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723485 -45.568214 68.294109 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.027854 0.000000 0.000000 0.004329 + 2 H 0.000000 0.000000 2.674287 0.000000 0.000000 -0.004329 + 3 H 0.000000 0.000000 -6.702141 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840711172873596 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840698708 4.19D-05 3.68D-05 24.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584069870807 + One-electron energy = -3.427624085890 + Two-electron energy = 0.891910176279 + Nuclear repulsion energy = 0.951644038804 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5884 + 2 -0.0796 + 3 0.6961 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.884334D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546307 1 H s 2 0.546307 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963415D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.960823D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.240950 1 H s 2 -1.240950 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.769348545738 0.000000000000 0.000000000000 + 0.000000000000 60.769348545738 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.291849 -0.000000 + + 2 2 0 0 -2.020270 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020270 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723402 -40.236897 60.297520 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.822850 0.000000 0.000000 0.004487 + 2 H 0.000000 0.000000 2.469000 0.000000 0.000000 -0.004487 + 3 H 0.000000 0.000000 -6.291850 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840698708073464 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877211 1.11D-04 9.53D-05 24.9 + 2 -1.5840876670 1.51D-06 1.29D-06 25.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087667035 + One-electron energy = -3.452847763874 + Two-electron energy = 0.902615792324 + Nuclear repulsion energy = 0.966144304515 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903158D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545834 1 H s 2 0.545834 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968183D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.008976D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246534 1 H s 2 -1.246534 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.601826695179 0.000000000000 0.000000000000 + 0.000000000000 55.601826695179 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.014697 -0.000000 + + 2 2 0 0 -2.019729 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019729 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725765 -36.826149 55.170121 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.680094 0.000000 0.000000 -0.000248 + 2 H 0.000000 0.000000 2.334608 0.000000 0.000000 0.000248 + 3 H 0.000000 0.000000 -6.014702 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840876670352348 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5656502361 1.37D-04 1.31D-04 25.0 + 2 -1.5656502414 1.05D-06 1.01D-06 25.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.565650241446 + One-electron energy = -3.305231001974 + Two-electron energy = 0.889702425897 + Nuclear repulsion energy = 0.849878334631 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5293 + 2 -0.0799 + 3 0.5544 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.292883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.562948 1 H s 2 0.562948 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994877D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.543742D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.088151 1 H s 2 -1.088154 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.015680384137 0.000000000000 0.000000000000 + 0.000000000000 49.015680384137 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 5.614952 -0.000000 + + 2 2 0 0 -2.037169 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037169 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.641702 -32.177500 48.635111 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.626963 0.000000 0.000000 0.109173 + 2 H 0.000000 0.000000 1.988019 0.000000 0.000000 -0.109174 + 3 H 0.000000 0.000000 -5.614982 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5656502414459950 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4985745973 2.28D-04 1.97D-04 25.0 + 2 -1.4985746157 1.93D-06 1.67D-06 25.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.498574615708 + One-electron energy = -3.064950182019 + Two-electron energy = 0.848725537776 + Nuclear repulsion energy = 0.717650028535 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4500 + 2 -0.0802 + 3 0.3885 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.499923D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590987 1 H s 2 0.590987 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021651D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.884882D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.937874 1 H s 2 -0.937883 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.253754150462 0.000000000000 0.000000000000 + 0.000000000000 49.253754150462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000026 5.576819 -0.000000 + + 2 2 0 0 -2.055923 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055923 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.517629 -31.751173 48.871336 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.841706 0.000000 0.000000 0.164081 + 2 H 0.000000 0.000000 1.735189 0.000000 0.000000 -0.164082 + 3 H 0.000000 0.000000 -5.576895 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4985746157076689 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4348045072 3.05D-04 2.49D-04 25.1 + 2 -1.4348045448 1.87D-06 1.49D-06 25.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.434804544794 + One-electron energy = -2.903167766237 + Two-electron energy = 0.820537210453 + Nuclear repulsion energy = 0.647826010989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3972 + 2 -0.0804 + 3 0.2921 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.972094D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612647 1 H s 2 0.612647 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038141D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.920958D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.865236 1 H s 2 -0.865252 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.754251123328 0.000000000000 0.000000000000 + 0.000000000000 49.754251123328 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.554356 -0.000000 + + 2 2 0 0 -2.061238 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061238 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440463 -31.501928 49.367947 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.020052 0.000000 0.000000 0.168672 + 2 H 0.000000 0.000000 1.534457 0.000000 0.000000 -0.168671 + 3 H 0.000000 0.000000 -5.554509 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4348045447940958 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3776959337 3.80D-04 2.98D-04 25.1 + 2 -1.3776959986 1.42D-06 1.03D-06 25.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.377695998554 + One-electron energy = -2.778551407715 + Two-electron energy = 0.799741853777 + Nuclear repulsion energy = 0.601113555384 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3557 + 2 -0.0805 + 3 0.2248 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.556517D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630665 1 H s 2 0.630667 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047955D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.247797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.820366 1 H s 2 -0.820394 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.349056620503 0.000000000000 0.000000000000 + 0.000000000000 50.349056620503 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000062 5.534145 -0.000000 + + 2 2 0 0 -2.058749 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058749 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395035 -31.279249 49.958134 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.183757 0.000000 0.000000 0.158458 + 2 H 0.000000 0.000000 1.350678 0.000000 0.000000 -0.158457 + 3 H 0.000000 0.000000 -5.534436 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3776959985539565 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3271924243 4.61D-04 3.50D-04 25.1 + 2 -1.3271925285 6.31D-07 4.68D-07 25.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.327192528540 + One-electron energy = -2.678019571624 + Two-electron energy = 0.784177559882 + Nuclear repulsion energy = 0.566649483202 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3209 + 2 -0.0805 + 3 0.1744 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.209357D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645970 1 H s 2 0.645975 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.052292D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.744290D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789655 1 H s 2 -0.789704 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.024496461323 0.000000000000 0.000000000000 + 0.000000000000 51.024496461323 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000083 5.513681 -0.000000 + + 2 2 0 0 -2.051145 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051145 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375950 -31.055712 50.628330 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.341170 0.000000 0.000000 0.142381 + 2 H 0.000000 0.000000 1.173043 0.000000 0.000000 -0.142378 + 3 H 0.000000 0.000000 -5.514213 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3271925285400215 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2833639800 5.51D-04 4.06D-04 25.2 + 2 -1.2833641400 2.71D-06 2.71D-06 25.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.283364139958 + One-electron energy = -2.596295614816 + Two-electron energy = 0.772749810053 + Nuclear repulsion energy = 0.540181664805 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2915 + 2 -0.0805 + 3 0.1358 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.915166D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658874 1 H s 2 0.658885 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051737D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.357670D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767683 1 H s 2 -0.767765 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.772361015541 0.000000000000 0.000000000000 + 0.000000000000 51.772361015541 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000100 5.491928 0.000000 + + 2 2 0 0 -2.040409 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040409 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380053 -30.820791 51.370388 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.494696 0.000000 0.000000 0.124404 + 2 H 0.000000 0.000000 0.998184 0.000000 0.000000 -0.124398 + 3 H 0.000000 0.000000 -5.492880 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2833641399577145 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2459783069 6.47D-04 4.66D-04 25.2 + 2 -1.2459785423 5.25D-07 3.89D-07 25.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.245978542274 + One-electron energy = -2.530146379689 + Two-electron energy = 0.764677693697 + Nuclear repulsion energy = 0.519490143718 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2666 + 2 -0.0805 + 3 0.1057 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.665597D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669587 1 H s 2 0.669606 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046833D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.056642D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751598 1 H s 2 -0.751737 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.583660255852 0.000000000000 0.000000000000 + 0.000000000000 52.583660255852 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000127 5.468123 0.000000 + + 2 2 0 0 -2.028162 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028162 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403961 -30.567619 52.175388 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.645062 0.000000 0.000000 0.106624 + 2 H 0.000000 0.000000 0.824729 0.000000 0.000000 -0.106612 + 3 H 0.000000 0.000000 -5.469791 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2459785422736986 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2144901237 7.47D-04 5.29D-04 25.2 + 2 -1.2144904566 1.00D-06 7.57D-07 25.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214490456630 + One-electron energy = -2.477075292601 + Two-electron energy = 0.759359706951 + Nuclear repulsion energy = 0.503225129020 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2454 + 2 -0.0804 + 3 0.0820 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.454213D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678324 1 H s 2 0.678359 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038013D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999893 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.197704D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739668 1 H s 2 -0.739899 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.449353325297 0.000000000000 0.000000000000 + 0.000000000000 53.449353325297 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000133 5.441474 0.000000 + + 2 2 0 0 -2.015641 -0.649459 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015641 -0.649459 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.443418 -30.290033 53.034359 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.792558 0.000000 0.000000 0.090188 + 2 H 0.000000 0.000000 0.651789 0.000000 0.000000 -0.090166 + 3 H 0.000000 0.000000 -5.444347 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2144904566297670 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1881861724 8.49D-04 6.10D-04 25.3 + 2 -1.1881866250 1.47D-06 1.14D-06 25.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.188186625001 + One-electron energy = -2.435043885334 + Two-electron energy = 0.756342496046 + Nuclear repulsion energy = 0.490514764287 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2275 + 2 -0.0803 + 3 0.0632 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.275430D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685310 1 H s 2 0.685372 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025620D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999822 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.316015D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730752 1 H s 2 -0.731131 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.360998303660 0.000000000000 0.000000000000 + 0.000000000000 54.360998303660 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000115 5.411069 -0.000000 + + 2 2 0 0 -2.003709 -0.649414 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003709 -0.649414 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.493943 -29.982160 53.938926 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.937339 0.000000 0.000000 0.075619 + 2 H 0.000000 0.000000 0.478614 0.000000 0.000000 -0.075581 + 3 H 0.000000 0.000000 -5.415952 0.000000 0.000000 -0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1881866250012565 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1663281540 9.50D-04 6.88D-04 25.3 + 2 -1.1663287470 1.91D-06 1.53D-06 25.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166328747031 + One-electron energy = -2.402417566495 + Two-electron energy = 0.755299774310 + Nuclear repulsion energy = 0.480789045154 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2124 + 2 -0.0801 + 3 0.0481 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.124481D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690767 1 H s 2 0.690875 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009693D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999706 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.808760D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724053 1 H s 2 -0.724672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.310963343923 0.000000000000 0.000000000000 + 0.000000000000 55.310963343923 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000057 5.375817 -0.000000 + + 2 2 0 0 -1.992915 -0.649342 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992915 -0.649342 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551051 -29.638757 54.881515 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.079467 0.000000 0.000000 0.063022 + 2 H 0.000000 0.000000 0.304562 0.000000 0.000000 -0.062957 + 3 H 0.000000 0.000000 -5.384029 0.000000 0.000000 -0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1663287470308874 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1482449771 1.05D-03 7.62D-04 25.3 + 2 -1.1482457292 2.35D-06 1.95D-06 25.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148245729245 + One-electron energy = -2.377952551439 + Two-electron energy = 0.756018697912 + Nuclear repulsion energy = 0.473688124282 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1998 + 2 -0.0799 + 3 0.0359 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.997540D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694901 1 H s 2 0.695083 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989803D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999516 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.594910D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718986 1 H s 2 -0.719992 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.291148519544 0.000000000000 0.000000000000 + 0.000000000000 56.291148519544 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000055 5.334299 -0.000000 + + 2 2 0 0 -1.983566 -0.649228 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983566 -0.649228 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610715 -29.255288 55.854090 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.218834 0.000000 0.000000 0.052281 + 2 H 0.000000 0.000000 0.129174 0.000000 0.000000 -0.052172 + 3 H 0.000000 0.000000 -5.348007 0.000000 0.000000 -0.000109 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1482457292450714 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1333734509 1.14D-03 8.30D-04 25.4 + 2 -1.1333743797 2.88D-06 2.48D-06 25.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133374379672 + One-electron energy = -2.360783474165 + Two-electron energy = 0.758395244198 + Nuclear repulsion energy = 0.469013850295 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1892 + 2 -0.0796 + 3 0.0262 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.891776D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697882 1 H s 2 0.698189 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964856D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999205 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.618253D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715090 1 H s 2 -0.716726 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.289470592460 0.000000000000 0.000000000000 + 0.000000000000 57.289470592460 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000223 5.284495 0.000000 + + 2 2 0 0 -1.975800 -0.649051 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975800 -0.649051 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.669696 -28.827783 56.844661 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.354930 0.000000 0.000000 0.043217 + 2 H 0.000000 0.000000 -0.047660 0.000000 0.000000 -0.043035 + 3 H 0.000000 0.000000 -5.307270 0.000000 0.000000 -0.000182 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1333743796724884 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1212356896 1.23D-03 8.94D-04 25.4 + 2 -1.1212368181 3.44D-06 3.06D-06 25.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121236818149 + One-electron energy = -2.350352889115 + Two-electron energy = 0.762430638956 + Nuclear repulsion energy = 0.466685432010 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1805 + 2 -0.0793 + 3 0.0184 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.805159D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699838 1 H s 2 0.700353 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.932882D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998692 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.841220D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711968 1 H s 2 -0.714630 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.288877498826 0.000000000000 0.000000000000 + 0.000000000000 58.288877498826 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000417 5.223387 0.000000 + + 2 2 0 0 -1.969638 -0.648781 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969638 -0.648781 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725880 -28.353464 57.836308 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.486866 0.000000 0.000000 0.035659 + 2 H 0.000000 0.000000 -0.225719 0.000000 0.000000 -0.035353 + 3 H 0.000000 0.000000 -5.261147 0.000000 0.000000 -0.000306 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1212368181487971 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1115162664 1.37D-03 9.94D-04 25.5 + 2 -1.1115177553 4.91D-06 4.54D-06 25.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111517755296 + One-electron energy = -2.347377514236 + Two-electron energy = 0.768669752459 + Nuclear repulsion energy = 0.467190006480 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1737 + 2 -0.0789 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.737399D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700785 1 H s 2 0.701662 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.890273D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997804 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.251853D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713620 2 H s 1 0.709217 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.158057522407 0.000000000000 0.000000000000 + 0.000000000000 59.158057522407 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000504 5.139752 0.000000 + + 2 2 0 0 -1.965094 -0.648362 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965094 -0.648362 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.778254 -27.773456 58.698740 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.608974 0.000000 0.000000 0.029507 + 2 H 0.000000 0.000000 -0.405753 0.000000 0.000000 -0.028974 + 3 H 0.000000 0.000000 -5.203221 0.000000 0.000000 -0.000533 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1115177552961222 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1036778679 1.52D-03 1.09D-03 25.5 + 2 -1.1036798239 6.89D-06 6.61D-06 25.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103679823882 + One-electron energy = -2.350614755735 + Two-electron energy = 0.776888738236 + Nuclear repulsion energy = 0.470046193617 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1687 + 2 -0.0783 + 3 0.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.686822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700689 1 H s 2 0.702203 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.832807D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996268 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.328137D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713659 2 H s 1 0.706354 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.018572496236 0.000000000000 0.000000000000 + 0.000000000000 60.018572496236 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000197 5.032756 0.000000 + + 2 2 0 0 -1.962014 -0.647742 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962014 -0.647742 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.828337 -27.169715 59.552574 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.726223 0.000000 0.000000 0.024483 + 2 H 0.000000 0.000000 -0.586258 0.000000 0.000000 -0.023528 + 3 H 0.000000 0.000000 -5.139965 0.000000 0.000000 -0.000955 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1036798238817369 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0975722597 1.75D-03 1.25D-03 25.5 + 2 -1.0975750972 1.09D-05 1.08D-05 25.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097575097154 + One-electron energy = -2.361315063314 + Two-electron energy = 0.787901087139 + Nuclear repulsion energy = 0.475838879022 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1656 + 2 -0.0776 + 3 0.0062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.656431D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699153 1 H s 2 0.701873 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.755426D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993440 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.200650D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715010 2 H s 1 0.702674 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.754118253547 0.000000000000 0.000000000000 + 0.000000000000 60.754118253547 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001223 4.881285 0.000000 + + 2 2 0 0 -1.960519 -0.646836 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960519 -0.646836 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877913 -26.518443 60.282408 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.833167 0.000000 0.000000 0.020480 + 2 H 0.000000 0.000000 -0.766740 0.000000 0.000000 -0.018670 + 3 H 0.000000 0.000000 -5.066427 0.000000 0.000000 -0.001810 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0975750971539604 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0931183034 2.08D-03 1.48D-03 25.6 + 2 -1.0931230195 1.77D-05 1.64D-05 25.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093123019506 + One-electron energy = -2.380856914043 + Two-electron energy = 0.802733726169 + Nuclear repulsion energy = 0.485000168367 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1653 + 2 -0.0766 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.653274D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700363 2 H s 1 0.695104 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.656471D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987734 3 H s 1 -0.177158 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.015538D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718270 2 H s 1 0.696753 1 H s + 3 0.155687 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.312201390952 0.000000000000 0.000000000000 + 0.000000000000 61.312201390952 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005327 4.646898 0.000000 + + 2 2 0 0 -1.960999 -0.645562 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960999 -0.645562 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929548 -25.864329 60.836158 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927087 0.000000 0.000000 0.017313 + 2 H 0.000000 0.000000 -0.946042 0.000000 0.000000 -0.013587 + 3 H 0.000000 0.000000 -4.981045 0.000000 0.000000 -0.003725 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0931230195063819 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908762219 2.74D-03 1.98D-03 25.6 + 2 -1.0908885810 8.19D-05 5.86D-05 25.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090888580976 + One-electron energy = -2.414661143517 + Two-electron energy = 0.824821550353 + Nuclear repulsion energy = 0.498951012189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1705 + 2 -0.0755 + 3 0.0140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.705460D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696518 2 H s 1 0.684073 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.552262D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.972825 3 H s 1 -0.254086 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.398930D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725210 2 H s 1 0.683736 1 H s + 3 0.220924 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.440981505366 0.000000000000 0.000000000000 + 0.000000000000 61.440981505366 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015439 4.185032 0.000000 + + 2 2 0 0 -1.965384 -0.643892 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965384 -0.643892 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.977627 -25.311352 60.963939 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.995601 0.000000 0.000000 0.014820 + 2 H 0.000000 0.000000 -1.121222 0.000000 0.000000 -0.005592 + 3 H 0.000000 0.000000 -4.874379 0.000000 0.000000 -0.009228 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0908885809758671 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2880366355 1.21D-04 9.04D-05 25.6 + 2 -1.2880366430 3.89D-07 3.89D-07 25.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288036642952 + One-electron energy = -2.557763288807 + Two-electron energy = 0.750504002716 + Nuclear repulsion energy = 0.519222643139 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2946 + 2 -0.0802 + 3 0.1397 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.946207D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657537 2 H s 3 0.657535 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022030D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.396530D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.769898 2 H s 3 -0.769886 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.717613726665 0.000000000000 0.000000000000 + 0.000000000000 60.717613726665 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -6.014433 0.000000 + + 2 2 0 0 -2.041716 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041716 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378669 -36.824743 60.246187 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.014595 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.277678 0.000000 0.000000 0.126479 + 3 H 0.000000 0.000000 -4.736916 0.000000 0.000000 -0.126481 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2880366429524801 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3380211089 1.16D-04 9.67D-05 25.7 + 2 -1.3380211153 1.84D-07 1.51D-07 25.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338021115286 + One-electron energy = -2.652768871362 + Two-electron energy = 0.764355885094 + Nuclear repulsion energy = 0.550391870982 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3283 + 2 -0.0802 + 3 0.1846 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.282723D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642740 2 H s 3 0.642739 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021415D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.846136D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.795719 2 H s 3 -0.795712 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.102272213797 0.000000000000 0.000000000000 + 0.000000000000 60.102272213797 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.047069 0.000000 + + 2 2 0 0 -2.053189 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053189 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378244 -37.217444 59.635623 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.047148 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.477027 0.000000 0.000000 0.146283 + 3 H 0.000000 0.000000 -4.570122 0.000000 0.000000 -0.146285 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3380211152863695 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3945943761 7.93D-05 5.94D-05 25.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.394594376103 + One-electron energy = -2.768151688566 + Two-electron energy = 0.782733154269 + Nuclear repulsion energy = 0.590824158195 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3676 + 2 -0.0802 + 3 0.2433 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.676109D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.625430 2 H s 3 0.625429 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016276D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.433437D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832318 2 H s 3 -0.832315 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.673868986004 0.000000000000 0.000000000000 + 0.000000000000 59.673868986004 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.082183 0.000000 + + 2 2 0 0 -2.060157 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060157 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406167 -37.642862 59.210546 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.082219 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.677205 0.000000 0.000000 0.162499 + 3 H 0.000000 0.000000 -4.405014 0.000000 0.000000 -0.162499 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3945943761026971 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4620513235 2.70D-05 2.47D-05 25.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462051323454 + One-electron energy = -2.924801899213 + Two-electron energy = 0.810135251485 + Nuclear repulsion energy = 0.652615324274 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4186 + 2 -0.0801 + 3 0.3297 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.185814D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603664 2 H s 3 0.603663 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006665D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.296900D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.892347 2 H s 3 -0.892345 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.838004032601 0.000000000000 0.000000000000 + 0.000000000000 58.838004032601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.092555 0.000000 + + 2 2 0 0 -2.060074 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060074 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470050 -37.768936 58.381171 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092573 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.883959 0.000000 0.000000 0.169384 + 3 H 0.000000 0.000000 -4.208614 0.000000 0.000000 -0.169384 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4620513234535899 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5279910751 6.63D-05 6.53D-05 25.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.527991075124 + One-electron energy = -3.114441209280 + Two-electron energy = 0.844363540699 + Nuclear repulsion energy = 0.742086593457 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4792 + 2 -0.0799 + 3 0.4468 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.792429D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579912 2 H s 3 0.579912 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992593D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.467908D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.987035 2 H s 3 -0.987034 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.854480051016 0.000000000000 0.000000000000 + 0.000000000000 57.854480051016 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.086047 0.000000 + + 2 2 0 0 -2.050024 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050024 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.564064 -37.689579 57.405284 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086055 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.082513 0.000000 0.000000 0.151628 + 3 H 0.000000 0.000000 -4.003543 0.000000 0.000000 -0.151628 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5279910751242163 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5808245468 3.12D-05 3.08D-05 25.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.580824546780 + One-electron energy = -3.380554809944 + Two-electron energy = 0.891270944940 + Nuclear repulsion energy = 0.908459318224 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5655 + 2 -0.0797 + 3 0.6390 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.654870D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.552341 2 H s 3 0.552341 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973638D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.389818D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.176732 2 H s 3 -1.176731 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.783266189003 0.000000000000 0.000000000000 + 0.000000000000 55.783266189003 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.015846 0.000000 + + 2 2 0 0 -2.026883 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026883 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.693340 -36.839977 55.350151 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.015851 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.278387 0.000000 0.000000 0.054407 + 3 H 0.000000 0.000000 -3.737464 0.000000 0.000000 -0.054407 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5808245467800845 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840371323 8.23D-05 8.05D-05 25.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584037132264 + One-electron energy = -3.419095210106 + Two-electron energy = 0.888873723212 + Nuclear repulsion energy = 0.946184354630 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5872 + 2 -0.0796 + 3 0.6930 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.872104D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546616 2 H s 3 0.546616 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962403D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.929654D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.237349 2 H s 3 -1.237349 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.194460794825 0.000000000000 0.000000000000 + 0.000000000000 62.194460794825 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.365935 0.000000 + + 2 2 0 0 -2.020622 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020622 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721856 -41.174663 61.711568 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.365936 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503315 0.000000 0.000000 0.007508 + 3 H 0.000000 0.000000 -3.862621 0.000000 0.000000 -0.007508 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840371322642222 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840528078 3.33D-05 3.26D-05 25.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584052807786 + One-electron energy = -3.397817353799 + Two-electron energy = 0.877751216610 + Nuclear repulsion energy = 0.936013329403 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5877 + 2 -0.0796 + 3 0.6943 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.877208D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546487 2 H s 3 0.546487 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957042D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.942648D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.238849 2 H s 3 -1.238849 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.336628435191 0.000000000000 0.000000000000 + 0.000000000000 69.336628435191 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.726937 -0.000000 + + 2 2 0 0 -2.020475 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020475 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.722504 -45.901204 68.798282 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.726937 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.684955 0.000000 0.000000 0.006252 + 3 H 0.000000 0.000000 -4.041982 0.000000 0.000000 -0.006252 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840528077856462 + neb: sum0a,sum0b,sum0,sum0_old= 9.2010843512450504E-003 1.1074347149810759E-002 1.1074347149810759E-002 9.2010843512450504E-003 1 F 5.0000000000000010E-002 + neb: ||,= 0.10050009419474426 0.28273708640803547 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.28273708640803547 1.1074347149810759E-002 9.2010843512450504E-003 + neb: ||,= 3.0942671893973389E-003 9.2010843512450504E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840856157 3.19D-05 3.03D-05 26.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085615675 + One-electron energy = -3.405982586088 + Two-electron energy = 0.879949275910 + Nuclear repulsion energy = 0.941947694503 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5896 + 2 -0.0796 + 3 0.6991 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896038D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546013 1 H s 2 0.546013 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957350D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.990729D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244416 1 H s 2 -1.244416 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.404492123633 0.000000000000 0.000000000000 + 0.000000000000 68.404492123633 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.681515 -0.000000 + + 2 2 0 0 -2.019933 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019933 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724879 -45.292164 67.873383 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.015080 0.000000 0.000000 0.001555 + 2 H 0.000000 0.000000 2.666435 0.000000 0.000000 -0.001555 + 3 H 0.000000 0.000000 -6.681515 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840856156745644 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840864866 3.51D-05 3.11D-05 26.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086486642 + One-electron energy = -3.431017845203 + Two-electron energy = 0.892296016846 + Nuclear repulsion energy = 0.954635341715 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0796 + 3 0.6994 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.897461D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545977 1 H s 2 0.545977 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963072D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.994375D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244838 1 H s 2 -1.244838 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.871472219341 0.000000000000 0.000000000000 + 0.000000000000 60.871472219341 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.297632 -0.000000 + + 2 2 0 0 -2.019892 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019892 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725056 -40.309708 60.398851 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.822824 0.000000 0.000000 0.001196 + 2 H 0.000000 0.000000 2.474810 0.000000 0.000000 -0.001196 + 3 H 0.000000 0.000000 -6.297633 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840864866418916 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839229940 6.03D-05 5.74D-05 26.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583922994003 + One-electron energy = -3.471530574333 + Two-electron energy = 0.906680230476 + Nuclear repulsion energy = 0.980927349854 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5956 + 2 -0.0797 + 3 0.7145 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.955937D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544527 1 H s 2 0.544527 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968001D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.145044D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.262464 1 H s 2 -1.262464 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.726954946077 0.000000000000 0.000000000000 + 0.000000000000 54.726954946077 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.968126 -0.000000 + + 2 2 0 0 -2.018212 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018212 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732329 -36.268103 54.302041 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.645185 0.000000 0.000000 -0.014095 + 2 H 0.000000 0.000000 2.322946 0.000000 0.000000 0.014095 + 3 H 0.000000 0.000000 -5.968131 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839229940027817 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5580480485 1.35D-04 1.30D-04 26.3 + 2 -1.5580480020 9.33D-07 8.99D-07 26.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558048002002 + One-electron energy = -3.262226947994 + Two-electron energy = 0.880490721854 + Nuclear repulsion energy = 0.823688224138 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5170 + 2 -0.0800 + 3 0.5270 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.169917D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566869 1 H s 2 0.566869 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996098D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.269931D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.061165 1 H s 2 -1.061168 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.291234219128 0.000000000000 0.000000000000 + 0.000000000000 50.291234219128 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.683179 -0.000000 + + 2 2 0 0 -2.040538 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040538 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.623153 -32.948305 49.900761 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.693812 0.000000 0.000000 0.122591 + 2 H 0.000000 0.000000 1.989394 0.000000 0.000000 -0.122591 + 3 H 0.000000 0.000000 -5.683206 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5580480020018961 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4936103988 2.24D-04 1.96D-04 26.3 + 2 -1.4936103550 1.80D-06 1.56D-06 26.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.493610354990 + One-electron energy = -3.044751177638 + Two-electron energy = 0.843156609659 + Nuclear repulsion energy = 0.707984212989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4455 + 2 -0.0802 + 3 0.3798 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.454719D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592766 1 H s 2 0.592766 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019528D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.797761D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.930877 1 H s 2 -0.930884 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.495081605641 0.000000000000 0.000000000000 + 0.000000000000 50.495081605641 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.646197 -0.000000 + + 2 2 0 0 -2.056676 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056676 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.510576 -32.529690 50.103025 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.891457 0.000000 0.000000 0.165336 + 2 H 0.000000 0.000000 1.754803 0.000000 0.000000 -0.165336 + 3 H 0.000000 0.000000 -5.646260 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4936103549895683 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4316168809 3.00D-04 2.47D-04 26.3 + 2 -1.4316168496 1.88D-06 1.42D-06 26.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.431616849609 + One-electron energy = -2.889528891113 + Two-electron energy = 0.816154074404 + Nuclear repulsion energy = 0.641757967100 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3948 + 2 -0.0803 + 3 0.2880 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.947896D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613679 1 H s 2 0.613680 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034659D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.879614D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862353 1 H s 2 -0.862365 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.954620022715 0.000000000000 0.000000000000 + 0.000000000000 50.954620022715 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.622608 -0.000000 + + 2 2 0 0 -2.061272 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061272 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437341 -32.264525 50.558996 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.063621 0.000000 0.000000 0.168385 + 2 H 0.000000 0.000000 1.559113 0.000000 0.000000 -0.168385 + 3 H 0.000000 0.000000 -5.622735 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4316168496091033 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3751304604 3.75D-04 2.96D-04 26.4 + 2 -1.3751304508 2.09D-06 1.69D-06 26.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.375130450841 + One-electron energy = -2.766927381310 + Two-electron energy = 0.795747533212 + Nuclear repulsion energy = 0.596049397257 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3539 + 2 -0.0804 + 3 0.2220 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.538530D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631456 1 H s 2 0.631458 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043838D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.220366D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818638 1 H s 2 -0.818660 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.521199908467 0.000000000000 0.000000000000 + 0.000000000000 51.521199908467 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.601065 -0.000000 + + 2 2 0 0 -2.058483 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058483 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393546 -32.023916 51.121177 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.225303 0.000000 0.000000 0.157781 + 2 H 0.000000 0.000000 1.376001 0.000000 0.000000 -0.157780 + 3 H 0.000000 0.000000 -5.601304 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3751304508409696 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3248948416 4.55D-04 3.46D-04 26.4 + 2 -1.3248948663 2.77D-06 2.72D-06 26.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324894866289 + One-electron energy = -2.667241799884 + Two-electron energy = 0.780363691251 + Nuclear repulsion energy = 0.561983242344 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3194 + 2 -0.0805 + 3 0.1723 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.193799D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646657 1 H s 2 0.646663 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047867D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.722893D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788412 1 H s 2 -0.788451 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.171142022671 0.000000000000 0.000000000000 + 0.000000000000 52.171142022671 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000060 5.579054 -0.000000 + + 2 2 0 0 -2.050675 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050675 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375626 -31.779985 51.766073 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.381903 0.000000 0.000000 0.141524 + 2 H 0.000000 0.000000 1.197593 0.000000 0.000000 -0.141522 + 3 H 0.000000 0.000000 -5.579496 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3248948662887172 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2812580414 5.43D-04 4.00D-04 26.4 + 2 -1.2812581168 2.79D-06 2.78D-06 26.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281258116784 + One-electron energy = -2.586067504818 + Two-electron energy = 0.769064067900 + Nuclear repulsion energy = 0.535745320134 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2901 + 2 -0.0805 + 3 0.1340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.901059D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659490 1 H s 2 0.659500 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047257D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999969 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.339943D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766725 1 H s 2 -0.766792 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.890417660172 0.000000000000 0.000000000000 + 0.000000000000 52.890417660172 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000078 5.555425 -0.000000 + + 2 2 0 0 -2.039790 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039790 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380855 -31.520731 52.479764 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.534862 0.000000 0.000000 0.123459 + 2 H 0.000000 0.000000 1.021361 0.000000 0.000000 -0.123454 + 3 H 0.000000 0.000000 -5.556223 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2812581167836754 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2440589456 6.38D-04 4.59D-04 26.5 + 2 -1.2440590914 9.53D-06 9.47D-06 26.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244059091378 + One-electron energy = -2.520403627007 + Two-electron energy = 0.761111631655 + Nuclear repulsion energy = 0.515232903974 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2653 + 2 -0.0804 + 3 0.1042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.652683D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670134 1 H s 2 0.670156 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042473D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.041618D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750846 1 H s 2 -0.750957 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.666968643328 0.000000000000 0.000000000000 + 0.000000000000 53.666968643328 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000071 5.529324 0.000000 + + 2 2 0 0 -2.027448 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027448 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405639 -31.238121 53.250285 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.684573 0.000000 0.000000 0.105660 + 2 H 0.000000 0.000000 0.846165 0.000000 0.000000 -0.105649 + 3 H 0.000000 0.000000 -5.530738 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2440590913780269 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2127654889 7.38D-04 5.24D-04 26.5 + 2 -1.2127657264 9.88D-07 7.40D-07 26.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212765726411 + One-electron energy = -2.467822978077 + Two-electron energy = 0.755918848688 + Nuclear repulsion energy = 0.499138402978 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2442 + 2 -0.0803 + 3 0.0807 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.442431D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678807 1 H s 2 0.678838 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034097D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999908 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.069186D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739076 1 H s 2 -0.739271 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.490149998309 0.000000000000 0.000000000000 + 0.000000000000 54.490149998309 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000102 5.499918 -0.000000 + + 2 2 0 0 -2.014885 -0.649469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014885 -0.649469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.446143 -30.925384 54.067075 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.831180 0.000000 0.000000 0.089257 + 2 H 0.000000 0.000000 0.671207 0.000000 0.000000 -0.089237 + 3 H 0.000000 0.000000 -5.502387 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2127657264107521 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1866635208 8.38D-04 6.04D-04 26.6 + 2 -1.1866638712 1.44D-06 1.08D-06 26.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186663871185 + One-electron energy = -2.426313027296 + Two-electron energy = 0.753039871443 + Nuclear repulsion energy = 0.486609284668 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2265 + 2 -0.0802 + 3 0.0621 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.264771D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685727 1 H s 2 0.685782 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022347D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999845 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.205695D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730298 1 H s 2 -0.730622 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.350935674758 0.000000000000 0.000000000000 + 0.000000000000 55.350935674758 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000079 5.466318 -0.000000 + + 2 2 0 0 -2.002960 -0.649429 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002960 -0.649429 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497309 -30.576683 54.921177 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.974756 0.000000 0.000000 0.074759 + 2 H 0.000000 0.000000 0.495815 0.000000 0.000000 -0.074725 + 3 H 0.000000 0.000000 -5.470571 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1866638711846689 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1650101696 9.37D-04 6.82D-04 26.6 + 2 -1.1650106521 1.85D-06 1.42D-06 26.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165010652105 + One-electron energy = -2.394242774209 + Two-electron energy = 0.752148668703 + Nuclear repulsion energy = 0.477083453401 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2115 + 2 -0.0801 + 3 0.0471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.114944D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691121 1 H s 2 0.691217 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007311D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999741 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.713914D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723722 1 H s 2 -0.724259 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.242098679684 0.000000000000 0.000000000000 + 0.000000000000 56.242098679684 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 5.427520 -0.000000 + + 2 2 0 0 -1.992214 -0.649364 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992214 -0.649364 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554727 -30.187506 55.805421 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.115328 0.000000 0.000000 0.062255 + 2 H 0.000000 0.000000 0.319447 0.000000 0.000000 -0.062196 + 3 H 0.000000 0.000000 -5.434776 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1650106521052352 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471248250 1.03D-03 7.55D-04 26.6 + 2 -1.1471255561 2.29D-06 1.81D-06 26.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147125556086 + One-electron energy = -2.370351191907 + Two-electron energy = 0.753027579242 + Nuclear repulsion energy = 0.470198056579 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1989 + 2 -0.0799 + 3 0.0351 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989071D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695201 1 H s 2 0.695365 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988562D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999568 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.512899D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718763 1 H s 2 -0.719653 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.157534235349 0.000000000000 0.000000000000 + 0.000000000000 57.157534235349 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000100 5.382281 -0.000000 + + 2 2 0 0 -1.982937 -0.649259 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982937 -0.649259 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614348 -29.754870 56.713749 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.252837 0.000000 0.000000 0.051614 + 2 H 0.000000 0.000000 0.141732 0.000000 0.000000 -0.051514 + 3 H 0.000000 0.000000 -5.394569 0.000000 0.000000 -0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471255560863636 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1324267391 1.12D-03 8.22D-04 26.7 + 2 -1.1324276361 3.10D-06 2.45D-06 26.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132427636149 + One-electron energy = -2.353729104157 + Two-electron energy = 0.755562244324 + Nuclear repulsion energy = 0.465739223684 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1884 + 2 -0.0796 + 3 0.0255 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.884192D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698145 1 H s 2 0.698425 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964957D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999281 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.545727D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714963 1 H s 2 -0.716433 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.089998731544 0.000000000000 0.000000000000 + 0.000000000000 58.089998731544 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000279 5.328864 -0.000000 + + 2 2 0 0 -1.975249 -0.649094 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975249 -0.649094 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.673003 -29.277332 57.638974 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.386997 0.000000 0.000000 0.042646 + 2 H 0.000000 0.000000 -0.037432 0.000000 0.000000 -0.042477 + 3 H 0.000000 0.000000 -5.349565 0.000000 0.000000 -0.000168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1324276361489303 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1204307773 1.21D-03 8.86D-04 26.7 + 2 -1.1204318727 3.81D-06 3.19D-06 26.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120431872689 + One-electron energy = -2.343776691532 + Two-electron energy = 0.759737707716 + Nuclear repulsion energy = 0.463607111126 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1798 + 2 -0.0793 + 3 0.0177 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.798204D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700086 1 H s 2 0.700559 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934506D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998802 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.774570D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711931 1 H s 2 -0.714357 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.028654246107 0.000000000000 0.000000000000 + 0.000000000000 59.028654246107 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000494 5.264650 0.000000 + + 2 2 0 0 -1.969154 -0.648838 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969154 -0.648838 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728660 -28.755453 58.570341 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.517170 0.000000 0.000000 0.035172 + 2 H 0.000000 0.000000 -0.217758 0.000000 0.000000 -0.034888 + 3 H 0.000000 0.000000 -5.299412 0.000000 0.000000 -0.000284 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1204318726892741 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1108092680 1.35D-03 9.86D-04 26.7 + 2 -1.1108107103 5.32D-06 4.68D-06 26.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110810710283 + One-electron energy = -2.341018849846 + Two-electron energy = 0.766010660837 + Nuclear repulsion energy = 0.464197478726 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1731 + 2 -0.0789 + 3 0.0119 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.730631D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701050 1 H s 2 0.701861 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893715D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997973 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.185839D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713333 2 H s 1 0.709278 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.861850245083 0.000000000000 0.000000000000 + 0.000000000000 59.861850245083 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000630 5.179849 0.000000 + + 2 2 0 0 -1.964651 -0.648439 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964651 -0.648439 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780375 -28.141224 59.397068 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.638466 0.000000 0.000000 0.029086 + 2 H 0.000000 0.000000 -0.399665 0.000000 0.000000 -0.028592 + 3 H 0.000000 0.000000 -5.238801 0.000000 0.000000 -0.000494 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1108107102833962 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1030446359 1.50D-03 1.08D-03 26.8 + 2 -1.1030465257 7.71D-06 7.10D-06 26.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103046525659 + One-electron energy = -2.344449560651 + Two-electron energy = 0.774259723866 + Nuclear repulsion energy = 0.467143311126 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1680 + 2 -0.0784 + 3 0.0076 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.679915D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701003 1 H s 2 0.702412 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.838180D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996528 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.634603D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713329 2 H s 1 0.706533 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.687948667131 0.000000000000 0.000000000000 + 0.000000000000 60.687948667131 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000416 5.072407 0.000000 + + 2 2 0 0 -1.961590 -0.647842 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961590 -0.647842 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829680 -27.502097 60.216753 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.754979 0.000000 0.000000 0.024122 + 2 H 0.000000 0.000000 -0.582160 0.000000 0.000000 -0.023234 + 3 H 0.000000 0.000000 -5.172819 0.000000 0.000000 -0.000888 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1030465256590793 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0969524096 1.72D-03 1.23D-03 26.8 + 2 -1.0969551382 1.17D-05 1.14D-05 26.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096955138195 + One-electron energy = -2.355028506130 + Two-electron energy = 0.785173492032 + Nuclear repulsion energy = 0.472899875904 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0776 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648546D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699590 1 H s 2 0.702127 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762766D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993874 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.380310D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714583 2 H s 1 0.703030 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.422646431189 0.000000000000 0.000000000000 + 0.000000000000 61.422646431189 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000823 4.923663 0.000000 + + 2 2 0 0 -1.960061 -0.646964 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960061 -0.646964 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878535 -26.827502 60.945746 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.862746 0.000000 0.000000 0.020154 + 2 H 0.000000 0.000000 -0.764801 0.000000 0.000000 -0.018473 + 3 H 0.000000 0.000000 -5.097944 0.000000 0.000000 -0.001681 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0969551381946223 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0924472198 2.03D-03 1.44D-03 26.8 + 2 -1.0924517015 1.81D-05 1.73D-05 26.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092451701523 + One-electron energy = -2.374117515632 + Two-electron energy = 0.799751114483 + Nuclear repulsion energy = 0.481914699626 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1643 + 2 -0.0766 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.643110D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700714 2 H s 1 0.695818 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.664682D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988553 3 H s 1 -0.171532 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.916471D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717663 2 H s 1 0.697446 1 H s + 3 0.150679 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.012627234106 0.000000000000 0.000000000000 + 0.000000000000 62.012627234106 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004531 4.697400 0.000000 + + 2 2 0 0 -1.960420 -0.645718 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960420 -0.645718 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929726 -26.156155 61.531146 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.959110 0.000000 0.000000 0.017006 + 2 H 0.000000 0.000000 -0.946742 0.000000 0.000000 -0.013559 + 3 H 0.000000 0.000000 -5.012368 0.000000 0.000000 -0.003447 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0924517015225654 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0899929931 2.58D-03 1.87D-03 26.9 + 2 -1.0900040648 8.10D-05 5.80D-05 26.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090004064800 + One-electron energy = -2.406427901956 + Two-electron energy = 0.820989271019 + Nuclear repulsion energy = 0.495434566137 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1688 + 2 -0.0756 + 3 0.0121 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.688113D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697154 2 H s 1 0.685855 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.556454D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975139 3 H s 1 -0.244143 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.206873D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724163 2 H s 1 0.685570 1 H s + 3 0.212501 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.248011866237 0.000000000000 0.000000000000 + 0.000000000000 62.248011866237 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013823 4.267980 0.000000 + + 2 2 0 0 -1.964324 -0.644059 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964324 -0.644059 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979823 -25.586413 61.764703 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.033831 0.000000 0.000000 0.014516 + 2 H 0.000000 0.000000 -1.125615 0.000000 0.000000 -0.006155 + 3 H 0.000000 0.000000 -4.908216 0.000000 0.000000 -0.008361 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0900040648003686 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2852987207 1.19D-04 8.86D-05 26.9 + 2 -1.2852987279 7.69D-07 7.69D-07 26.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285298727872 + One-electron energy = -2.549637848332 + Two-electron energy = 0.748280723987 + Nuclear repulsion energy = 0.516058396473 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2928 + 2 -0.0802 + 3 0.1373 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.927903D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658335 2 H s 3 0.658333 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020135D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.373397D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768622 2 H s 3 -0.768611 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.447572200736 0.000000000000 0.000000000000 + 0.000000000000 61.447572200736 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.050298 0.000000 + + 2 2 0 0 -2.040941 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040941 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379522 -37.257296 60.970478 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.050446 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.284729 0.000000 0.000000 0.125270 + 3 H 0.000000 0.000000 -4.765717 0.000000 0.000000 -0.125272 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2852987278716268 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3344882018 4.65D-05 3.81D-05 27.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.334488201847 + One-electron energy = -2.643798243493 + Two-electron energy = 0.762277323700 + Nuclear repulsion energy = 0.547032717946 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3259 + 2 -0.0802 + 3 0.1812 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.258708D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643800 2 H s 3 0.643799 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020365D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.812473D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.793719 2 H s 3 -0.793713 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.617107239329 0.000000000000 0.000000000000 + 0.000000000000 60.617107239329 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.071029 0.000000 + + 2 2 0 0 -2.052543 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052543 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377413 -37.507792 60.146461 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071108 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.476879 0.000000 0.000000 0.145036 + 3 H 0.000000 0.000000 -4.594229 0.000000 0.000000 -0.145037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3344882018468722 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3964967966 4.71D-05 3.58D-05 27.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.396496796611 + One-electron energy = -2.771764820278 + Two-electron energy = 0.783180609985 + Nuclear repulsion energy = 0.592087413681 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3690 + 2 -0.0802 + 3 0.2455 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.689725D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624835 2 H s 3 0.624835 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015779D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.454997D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833724 2 H s 3 -0.833721 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.771400654000 0.000000000000 0.000000000000 + 0.000000000000 59.771400654000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.089228 0.000000 + + 2 2 0 0 -2.060281 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060281 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407539 -37.728596 59.307321 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.089262 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.686573 0.000000 0.000000 0.162905 + 3 H 0.000000 0.000000 -4.402689 0.000000 0.000000 -0.162905 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3964967966112514 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4628318331 2.62D-05 2.43D-05 27.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462831833085 + One-electron energy = -2.926881133749 + Two-electron energy = 0.810541752508 + Nuclear repulsion energy = 0.653507548156 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.192150D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603401 2 H s 3 0.603401 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006583D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.308350D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893196 2 H s 3 -0.893194 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.801696629140 0.000000000000 0.000000000000 + 0.000000000000 58.801696629140 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.091169 0.000000 + + 2 2 0 0 -2.060017 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060017 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470969 -37.752054 58.345146 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.091187 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.885570 0.000000 0.000000 0.169354 + 3 H 0.000000 0.000000 -4.205617 0.000000 0.000000 -0.169354 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4628318330849031 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5260658892 7.42D-05 7.20D-05 27.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526065889154 + One-electron energy = -3.108048358060 + Two-electron energy = 0.843242398741 + Nuclear repulsion energy = 0.738740070165 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4772 + 2 -0.0799 + 3 0.4425 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.771649D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580672 2 H s 3 0.580672 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993129D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.425384D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.983314 2 H s 3 -0.983313 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.866317450579 0.000000000000 0.000000000000 + 0.000000000000 57.866317450579 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.085355 0.000000 + + 2 2 0 0 -2.050493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560758 -37.681157 57.417029 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.085363 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075843 0.000000 0.000000 0.152774 + 3 H 0.000000 0.000000 -4.009521 0.000000 0.000000 -0.152774 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5260658891535461 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5782370062 5.35D-06 5.04D-06 27.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578237006202 + One-electron energy = -3.352815241102 + Two-electron energy = 0.886078007485 + Nuclear repulsion energy = 0.888500227414 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5568 + 2 -0.0797 + 3 0.6181 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.568036D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554761 2 H s 3 0.554761 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974949D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.181036D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.154152 2 H s 3 -1.154152 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.374419731157 0.000000000000 0.000000000000 + 0.000000000000 56.374419731157 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.044873 0.000000 + + 2 2 0 0 -2.029379 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029379 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.681412 -37.190071 55.936715 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.044879 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.272147 0.000000 0.000000 0.069933 + 3 H 0.000000 0.000000 -3.772731 0.000000 0.000000 -0.069933 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5782370062019893 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840809802 8.77D-05 8.58D-05 27.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080980156 + One-electron energy = -3.425200852514 + Two-electron energy = 0.890016647730 + Nuclear repulsion energy = 0.951103224629 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5891 + 2 -0.0796 + 3 0.6978 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.891213D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546134 2 H s 3 0.546134 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962200D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.978393D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.242985 2 H s 3 -1.242984 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.013658702811 0.000000000000 0.000000000000 + 0.000000000000 62.013658702811 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.357140 0.000000 + + 2 2 0 0 -2.020072 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020072 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724271 -41.062758 61.532169 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357141 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503176 0.000000 0.000000 0.002769 + 3 H 0.000000 0.000000 -3.853965 0.000000 0.000000 -0.002769 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840809801555973 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840847151 3.32D-05 2.73D-05 27.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084715102 + One-electron energy = -3.404798321561 + Two-electron energy = 0.879476868261 + Nuclear repulsion energy = 0.941236738198 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5895 + 2 -0.0796 + 3 0.6988 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.894849D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546043 2 H s 3 0.546043 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957183D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.987687D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.244063 2 H s 3 -1.244063 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.687310578229 0.000000000000 0.000000000000 + 0.000000000000 68.687310578229 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.695464 -0.000000 + + 2 2 0 0 -2.019967 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019967 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724730 -45.478770 68.154005 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.695465 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.673146 0.000000 0.000000 0.001855 + 3 H 0.000000 0.000000 -4.022319 0.000000 0.000000 -0.001855 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840847151018314 + neb: sum0a,sum0b,sum0,sum0_old= 9.2010843512450504E-003 9.1572209368781694E-003 9.1572209368781694E-003 9.2010843512450504E-003 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.1352537751908273E-002 + + neb: Path Energy # 18 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840856156745644 + neb: 3 -1.5840864866418916 + neb: 4 -1.5839229940027817 + neb: 5 -1.5580480020018961 + neb: 6 -1.4936103549895683 + neb: 7 -1.4316168496091033 + neb: 8 -1.3751304508409696 + neb: 9 -1.3248948662887172 + neb: 10 -1.2812581167836754 + neb: 11 -1.2440590913780269 + neb: 12 -1.2127657264107521 + neb: 13 -1.1866638711846689 + neb: 14 -1.1650106521052352 + neb: 15 -1.1471255560863636 + neb: 16 -1.1324276361489303 + neb: 17 -1.1204318726892741 + neb: 18 -1.1108107102833962 + neb: 19 -1.1030465256590793 + neb: 20 -1.0969551381946223 + neb: 21 -1.0924517015225654 + neb: 22 -1.0900040648003686 + neb: 23 -1.2852987278716268 + neb: 24 -1.3344882018468722 + neb: 25 -1.3964967966112514 + neb: 26 -1.4628318330849031 + neb: 27 -1.5260658891535461 + neb: 28 -1.5782370062019893 + neb: 29 -1.5840809801555973 + neb: 30 -1.5840847151018314 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584086 +H 0.000000 0.000000 2.124688 +H 0.000000 0.000000 1.411016 +H 0.000000 0.000000 -3.535704 + 3 +energy= -1.584086 +H 0.000000 0.000000 2.022950 +H 0.000000 0.000000 1.309612 +H 0.000000 0.000000 -3.332563 + 3 +energy= -1.583923 +H 0.000000 0.000000 1.928948 +H 0.000000 0.000000 1.229250 +H 0.000000 0.000000 -3.158198 + 3 +energy= -1.558048 +H 0.000000 0.000000 1.954680 +H 0.000000 0.000000 1.052742 +H 0.000000 0.000000 -3.007422 + 3 +energy= -1.493610 +H 0.000000 0.000000 2.059269 +H 0.000000 0.000000 0.928602 +H 0.000000 0.000000 -2.987871 + 3 +energy= -1.431617 +H 0.000000 0.000000 2.150375 +H 0.000000 0.000000 0.825047 +H 0.000000 0.000000 -2.975422 + 3 +energy= -1.375130 +H 0.000000 0.000000 2.235933 +H 0.000000 0.000000 0.728148 +H 0.000000 0.000000 -2.964081 + 3 +energy= -1.324895 +H 0.000000 0.000000 2.318802 +H 0.000000 0.000000 0.633738 +H 0.000000 0.000000 -2.952541 + 3 +energy= -1.281258 +H 0.000000 0.000000 2.399745 +H 0.000000 0.000000 0.540481 +H 0.000000 0.000000 -2.940225 + 3 +energy= -1.244059 +H 0.000000 0.000000 2.478968 +H 0.000000 0.000000 0.447771 +H 0.000000 0.000000 -2.926740 + 3 +energy= -1.212766 +H 0.000000 0.000000 2.556549 +H 0.000000 0.000000 0.355187 +H 0.000000 0.000000 -2.911736 + 3 +energy= -1.186664 +H 0.000000 0.000000 2.632527 +H 0.000000 0.000000 0.262374 +H 0.000000 0.000000 -2.894900 + 3 +energy= -1.165011 +H 0.000000 0.000000 2.706914 +H 0.000000 0.000000 0.169044 +H 0.000000 0.000000 -2.875958 + 3 +energy= -1.147126 +H 0.000000 0.000000 2.779680 +H 0.000000 0.000000 0.075001 +H 0.000000 0.000000 -2.854682 + 3 +energy= -1.132428 +H 0.000000 0.000000 2.850675 +H 0.000000 0.000000 -0.019808 +H 0.000000 0.000000 -2.830867 + 3 +energy= -1.120432 +H 0.000000 0.000000 2.919559 +H 0.000000 0.000000 -0.115232 +H 0.000000 0.000000 -2.804327 + 3 +energy= -1.110811 +H 0.000000 0.000000 2.983747 +H 0.000000 0.000000 -0.211494 +H 0.000000 0.000000 -2.772253 + 3 +energy= -1.103047 +H 0.000000 0.000000 3.045403 +H 0.000000 0.000000 -0.308066 +H 0.000000 0.000000 -2.737337 + 3 +energy= -1.096955 +H 0.000000 0.000000 3.102430 +H 0.000000 0.000000 -0.404715 +H 0.000000 0.000000 -2.697715 + 3 +energy= -1.092452 +H 0.000000 0.000000 3.153424 +H 0.000000 0.000000 -0.500994 +H 0.000000 0.000000 -2.652430 + 3 +energy= -1.090004 +H 0.000000 0.000000 3.192964 +H 0.000000 0.000000 -0.595650 +H 0.000000 0.000000 -2.597315 + 3 +energy= -1.285299 +H 0.000000 0.000000 3.201757 +H 0.000000 0.000000 -0.679849 +H 0.000000 0.000000 -2.521908 + 3 +energy= -1.334488 +H 0.000000 0.000000 3.212691 +H 0.000000 0.000000 -0.781531 +H 0.000000 0.000000 -2.431160 + 3 +energy= -1.396497 +H 0.000000 0.000000 3.222298 +H 0.000000 0.000000 -0.892496 +H 0.000000 0.000000 -2.329802 + 3 +energy= -1.462832 +H 0.000000 0.000000 3.223316 +H 0.000000 0.000000 -0.997800 +H 0.000000 0.000000 -2.225516 + 3 +energy= -1.526066 +H 0.000000 0.000000 3.220234 +H 0.000000 0.000000 -1.098488 +H 0.000000 0.000000 -2.121746 + 3 +energy= -1.578237 +H 0.000000 0.000000 3.198811 +H 0.000000 0.000000 -1.202368 +H 0.000000 0.000000 -1.996443 + 3 +energy= -1.584081 +H 0.000000 0.000000 3.364053 +H 0.000000 0.000000 -1.324623 +H 0.000000 0.000000 -2.039430 + 3 +energy= -1.584085 +H 0.000000 0.000000 3.543086 +H 0.000000 0.000000 -1.414567 +H 0.000000 0.000000 -2.128519 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 18 -1.389628 -1.147126 -1.584086 -1.090004 0.02135 0.00573 0.00029 0.00004 27.2 + ok + + it,converged= 18 F + neb: iteration # 19 + neb: using fixed point + neb: ||,= 3.0868828821438979E-003 9.1572209368781694E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840860166 3.18D-05 3.01D-05 27.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086016567 + One-electron energy = -3.406142837428 + Two-electron energy = 0.879968387285 + Nuclear repulsion energy = 0.942088433576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0796 + 3 0.6992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896649D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545997 1 H s 2 0.545997 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957337D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.992292D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244597 1 H s 2 -1.244597 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.409490633917 0.000000000000 0.000000000000 + 0.000000000000 68.409490633917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.681780 -0.000000 + + 2 2 0 0 -2.019916 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019916 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724956 -45.295714 67.878343 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.015077 0.000000 0.000000 0.001401 + 2 H 0.000000 0.000000 2.666703 0.000000 0.000000 -0.001401 + 3 H 0.000000 0.000000 -6.681780 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840860165668729 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840867109 3.46D-05 3.06D-05 27.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086710882 + One-electron energy = -3.431108461013 + Two-electron energy = 0.892297098939 + Nuclear repulsion energy = 0.954724651192 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5898 + 2 -0.0796 + 3 0.6996 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.897904D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545966 1 H s 2 0.545966 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963055D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.995509D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244970 1 H s 2 -1.244970 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.881603143418 0.000000000000 0.000000000000 + 0.000000000000 60.881603143418 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.298178 -0.000000 + + 2 2 0 0 -2.019880 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019880 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725111 -40.316586 60.408903 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.822998 0.000000 0.000000 0.001084 + 2 H 0.000000 0.000000 2.475181 0.000000 0.000000 -0.001084 + 3 H 0.000000 0.000000 -6.298180 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840867108822250 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839511651 6.03D-05 5.72D-05 27.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583951165112 + One-electron energy = -3.470116608725 + Two-electron energy = 0.906451087035 + Nuclear repulsion energy = 0.979714356578 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5951 + 2 -0.0797 + 3 0.7133 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.951154D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544644 1 H s 2 0.544644 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968092D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.132647D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.261003 1 H s 2 -1.261004 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.739569222726 0.000000000000 0.000000000000 + 0.000000000000 54.739569222726 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.968671 -0.000000 + + 2 2 0 0 -2.018350 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018350 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731739 -36.274600 54.314558 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.646504 0.000000 0.000000 -0.012805 + 2 H 0.000000 0.000000 2.322171 0.000000 0.000000 0.012805 + 3 H 0.000000 0.000000 -5.968675 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839511651123874 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5583390614 3.30D-06 3.28D-06 27.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558339061445 + One-electron energy = -3.263718957350 + Two-electron energy = 0.880798071040 + Nuclear repulsion energy = 0.824581824864 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5174 + 2 -0.0800 + 3 0.5280 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.174306D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566726 1 H s 2 0.566726 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996040D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.279595D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.062103 1 H s 2 -1.062106 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.254639802498 0.000000000000 0.000000000000 + 0.000000000000 50.254639802498 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.681286 -0.000000 + + 2 2 0 0 -2.040419 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040419 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.623823 -32.926798 49.864450 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.691677 0.000000 0.000000 0.122150 + 2 H 0.000000 0.000000 1.989637 0.000000 0.000000 -0.122150 + 3 H 0.000000 0.000000 -5.681313 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5583390614454029 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4937865096 6.32D-06 6.16D-06 27.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.493786509622 + One-electron energy = -3.045424156889 + Two-electron energy = 0.843334037972 + Nuclear repulsion energy = 0.708303609295 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4456 + 2 -0.0802 + 3 0.3801 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.456307D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592703 1 H s 2 0.592703 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019587D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.800806D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.931121 1 H s 2 -0.931127 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.457855619462 0.000000000000 0.000000000000 + 0.000000000000 50.457855619462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.644151 -0.000000 + + 2 2 0 0 -2.056651 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056651 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.510823 -32.506583 50.066088 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.889901 0.000000 0.000000 0.165295 + 2 H 0.000000 0.000000 1.754313 0.000000 0.000000 -0.165295 + 3 H 0.000000 0.000000 -5.644214 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4937865096221672 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4317209280 8.74D-06 7.98D-06 27.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.431720928040 + One-electron energy = -2.889955372859 + Two-electron energy = 0.816288037591 + Nuclear repulsion energy = 0.641946407228 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3949 + 2 -0.0803 + 3 0.2881 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.948684D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613645 1 H s 2 0.613646 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034765D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.880955D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862446 1 H s 2 -0.862458 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.918135394566 0.000000000000 0.000000000000 + 0.000000000000 50.918135394566 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.620553 -0.000000 + + 2 2 0 0 -2.061271 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061271 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437442 -32.241422 50.522795 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.062285 0.000000 0.000000 0.168395 + 2 H 0.000000 0.000000 1.558395 0.000000 0.000000 -0.168395 + 3 H 0.000000 0.000000 -5.620680 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4317209280399661 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3752081826 1.10D-05 9.26D-06 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.375208182616 + One-electron energy = -2.767276555299 + Two-electron energy = 0.795867090430 + Nuclear repulsion energy = 0.596201282254 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3539 + 2 -0.0804 + 3 0.2221 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.539074D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631432 1 H s 2 0.631435 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043964D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.221193D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818690 1 H s 2 -0.818712 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.485543560877 0.000000000000 0.000000000000 + 0.000000000000 51.485543560877 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.599042 -0.000000 + + 2 2 0 0 -2.058491 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058491 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393590 -32.001265 51.085797 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.224046 0.000000 0.000000 0.157802 + 2 H 0.000000 0.000000 1.375236 0.000000 0.000000 -0.157801 + 3 H 0.000000 0.000000 -5.599282 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3752081826159217 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3249618412 1.35D-05 1.03D-05 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324961841199 + One-electron energy = -2.667559663255 + Two-electron energy = 0.780476677502 + Nuclear repulsion energy = 0.562121144554 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3194 + 2 -0.0805 + 3 0.1724 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.194252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646637 1 H s 2 0.646643 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048002D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.723514D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788449 1 H s 2 -0.788487 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.136434148772 0.000000000000 0.000000000000 + 0.000000000000 52.136434148772 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000060 5.577085 -0.000000 + + 2 2 0 0 -2.050689 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050689 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375635 -31.758031 51.731634 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380683 0.000000 0.000000 0.141549 + 2 H 0.000000 0.000000 1.196845 0.000000 0.000000 -0.141547 + 3 H 0.000000 0.000000 -5.577528 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3249618411992381 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2813180755 1.60D-05 1.14D-05 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281318075532 + One-electron energy = -2.586365752502 + Two-electron energy = 0.769172442973 + Nuclear repulsion energy = 0.535875233997 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2901 + 2 -0.0805 + 3 0.1340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.901460D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659472 1 H s 2 0.659482 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047391D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999969 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.340446D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766752 1 H s 2 -0.766819 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.856801041746 0.000000000000 0.000000000000 + 0.000000000000 52.856801041746 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000078 5.553525 -0.000000 + + 2 2 0 0 -2.039807 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039807 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380833 -31.499632 52.446408 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.533670 0.000000 0.000000 0.123486 + 2 H 0.000000 0.000000 1.020654 0.000000 0.000000 -0.123481 + 3 H 0.000000 0.000000 -5.554324 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2813180755317859 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2441128339 2.07D-05 1.35D-05 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244112833855 + One-electron energy = -2.520685654994 + Two-electron energy = 0.761215976841 + Nuclear repulsion energy = 0.515356844297 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2653 + 2 -0.0804 + 3 0.1042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.653044D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670119 1 H s 2 0.670141 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042600D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.042037D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750867 1 H s 2 -0.750978 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.634586165893 0.000000000000 0.000000000000 + 0.000000000000 53.634586165893 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000072 5.527503 0.000000 + + 2 2 0 0 -2.027468 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027468 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405588 -31.218003 53.218154 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.683409 0.000000 0.000000 0.105687 + 2 H 0.000000 0.000000 0.845510 0.000000 0.000000 -0.105676 + 3 H 0.000000 0.000000 -5.528919 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2441128338550469 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2128134994 2.16D-05 1.60D-05 27.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212813499423 + One-electron energy = -2.468089935918 + Two-electron energy = 0.756019320583 + Nuclear repulsion energy = 0.499257115913 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2443 + 2 -0.0803 + 3 0.0807 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.442756D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678794 1 H s 2 0.678825 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034212D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999908 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.072728D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739093 1 H s 2 -0.739288 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.459150570549 0.000000000000 0.000000000000 + 0.000000000000 54.459150570549 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000102 5.498186 -0.000000 + + 2 2 0 0 -2.014906 -0.649468 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014906 -0.649468 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.446069 -30.906363 54.036316 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.830048 0.000000 0.000000 0.089283 + 2 H 0.000000 0.000000 0.670609 0.000000 0.000000 -0.089263 + 3 H 0.000000 0.000000 -5.500657 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2128134994226172 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1867058639 2.47D-05 1.88D-05 27.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186705863936 + One-electron energy = -2.426565197341 + Two-electron energy = 0.753136412276 + Nuclear repulsion energy = 0.486722921129 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2265 + 2 -0.0802 + 3 0.0621 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.265063D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685716 1 H s 2 0.685771 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022442D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999845 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.208716D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730311 1 H s 2 -0.730636 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.321478191562 0.000000000000 0.000000000000 + 0.000000000000 55.321478191562 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000080 5.464685 -0.000000 + + 2 2 0 0 -2.002981 -0.649428 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002981 -0.649428 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497217 -30.558877 54.891949 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.973662 0.000000 0.000000 0.074783 + 2 H 0.000000 0.000000 0.495280 0.000000 0.000000 -0.074749 + 3 H 0.000000 0.000000 -5.468942 0.000000 0.000000 -0.000034 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1867058639357695 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1650471356 2.80D-05 2.16D-05 27.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165047135621 + One-electron energy = -2.394480202963 + Two-electron energy = 0.752241151104 + Nuclear repulsion energy = 0.477191916238 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2115 + 2 -0.0801 + 3 0.0472 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.115204D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691112 1 H s 2 0.691208 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007380D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999741 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.716512D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723731 1 H s 2 -0.724270 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.214326132247 0.000000000000 0.000000000000 + 0.000000000000 56.214326132247 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000018 5.425994 -0.000000 + + 2 2 0 0 -1.992232 -0.649363 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992232 -0.649363 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554626 -30.171012 55.777864 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.114278 0.000000 0.000000 0.062276 + 2 H 0.000000 0.000000 0.318979 0.000000 0.000000 -0.062217 + 3 H 0.000000 0.000000 -5.433257 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1650471356209158 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471569520 3.13D-05 2.44D-05 27.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147156951977 + One-electron energy = -2.370574371666 + Two-electron energy = 0.753116072936 + Nuclear repulsion energy = 0.470301346753 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1989 + 2 -0.0799 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989303D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695194 1 H s 2 0.695358 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988589D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999568 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.515161D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718770 1 H s 2 -0.719662 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.131515830608 0.000000000000 0.000000000000 + 0.000000000000 57.131515830608 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000098 5.380867 -0.000000 + + 2 2 0 0 -1.982954 -0.649258 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982954 -0.649258 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614246 -29.739742 56.687933 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.251832 0.000000 0.000000 0.051633 + 2 H 0.000000 0.000000 0.141332 0.000000 0.000000 -0.051533 + 3 H 0.000000 0.000000 -5.393164 0.000000 0.000000 -0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471569519765117 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1324547779 3.47D-05 2.72D-05 27.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132454777874 + One-electron energy = -2.353939147933 + Two-electron energy = 0.755646785835 + Nuclear repulsion energy = 0.465837584224 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1884 + 2 -0.0796 + 3 0.0255 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.884401D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698139 1 H s 2 0.698419 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964946D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999281 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.547752D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714969 1 H s 2 -0.716441 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.065693001797 0.000000000000 0.000000000000 + 0.000000000000 58.065693001797 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000276 5.327559 -0.000000 + + 2 2 0 0 -1.975263 -0.649093 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975263 -0.649093 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672907 -29.263566 57.614857 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.386037 0.000000 0.000000 0.042662 + 2 H 0.000000 0.000000 -0.037762 0.000000 0.000000 -0.042495 + 3 H 0.000000 0.000000 -5.348275 0.000000 0.000000 -0.000168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1324547778744605 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1204557190 3.84D-05 3.04D-05 27.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120455718961 + One-electron energy = -2.343976090516 + Two-electron energy = 0.759818935499 + Nuclear repulsion energy = 0.463701436056 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1798 + 2 -0.0793 + 3 0.0178 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.798398D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700081 1 H s 2 0.700554 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934449D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998802 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.776456D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711934 1 H s 2 -0.714365 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.005802990542 0.000000000000 0.000000000000 + 0.000000000000 59.005802990542 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000491 5.263443 0.000000 + + 2 2 0 0 -1.969166 -0.648836 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969166 -0.648836 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728575 -28.742933 58.547667 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.516243 0.000000 0.000000 0.035187 + 2 H 0.000000 0.000000 -0.218018 0.000000 0.000000 -0.034903 + 3 H 0.000000 0.000000 -5.298226 0.000000 0.000000 -0.000283 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1204557189609536 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1108322001 4.41D-05 3.53D-05 28.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110832200150 + One-electron energy = -2.341213852048 + Two-electron energy = 0.766091067864 + Nuclear repulsion energy = 0.464290584034 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1731 + 2 -0.0789 + 3 0.0119 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.730817D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701045 1 H s 2 0.701856 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893600D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997973 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.187698D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713340 2 H s 1 0.709280 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.839802587615 0.000000000000 0.000000000000 + 0.000000000000 59.839802587615 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000624 5.178703 0.000000 + + 2 2 0 0 -1.964661 -0.648437 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964661 -0.648437 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780307 -28.129595 59.375192 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.637550 0.000000 0.000000 0.029099 + 2 H 0.000000 0.000000 -0.399866 0.000000 0.000000 -0.028606 + 3 H 0.000000 0.000000 -5.237684 0.000000 0.000000 -0.000493 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1108322001496345 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1030663314 5.06D-05 4.10D-05 28.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103066331410 + One-electron energy = -2.344639998566 + Two-electron energy = 0.774338779870 + Nuclear repulsion energy = 0.467234887286 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1680 + 2 -0.0784 + 3 0.0077 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.680099D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700999 1 H s 2 0.702408 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.837998D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996528 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.653747D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713338 2 H s 1 0.706533 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.666663563044 0.000000000000 0.000000000000 + 0.000000000000 60.666663563044 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000407 5.071322 0.000000 + + 2 2 0 0 -1.961599 -0.647839 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961599 -0.647839 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829632 -27.491404 60.195633 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.754069 0.000000 0.000000 0.024134 + 2 H 0.000000 0.000000 -0.582293 0.000000 0.000000 -0.023247 + 3 H 0.000000 0.000000 -5.171775 0.000000 0.000000 -0.000887 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1030663314096572 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0969751017 6.13D-05 5.00D-05 28.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096975101676 + One-electron energy = -2.355223186314 + Two-electron energy = 0.785254176679 + Nuclear repulsion energy = 0.472993907959 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0776 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648746D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699585 1 H s 2 0.702122 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762499D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993873 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.402052D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714593 2 H s 1 0.703028 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.400989697513 0.000000000000 0.000000000000 + 0.000000000000 61.400989697513 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000837 4.922590 0.000000 + + 2 2 0 0 -1.960070 -0.646960 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960070 -0.646960 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878508 -26.817295 60.924257 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.861788 0.000000 0.000000 0.020165 + 2 H 0.000000 0.000000 -0.764858 0.000000 0.000000 -0.018485 + 3 H 0.000000 0.000000 -5.096930 0.000000 0.000000 -0.001680 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0969751016756157 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0924736186 8.05D-05 6.23D-05 28.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092473618634 + One-electron energy = -2.374323003147 + Two-electron energy = 0.799835319883 + Nuclear repulsion energy = 0.482014064629 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1643 + 2 -0.0766 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.643343D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700708 2 H s 1 0.695813 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.664317D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988552 3 H s 1 -0.171571 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.943098D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717677 2 H s 1 0.697442 1 H s + 3 0.150738 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.989636805250 0.000000000000 0.000000000000 + 0.000000000000 61.989636805250 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004552 4.696308 0.000000 + + 2 2 0 0 -1.960428 -0.645712 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960428 -0.645712 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929724 -26.146133 61.508334 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.958057 0.000000 0.000000 0.017017 + 2 H 0.000000 0.000000 -0.946705 0.000000 0.000000 -0.013570 + 3 H 0.000000 0.000000 -5.011352 0.000000 0.000000 -0.003446 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0924736186340920 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0900327776 1.61D-04 1.14D-04 28.1 + 2 -1.0900328190 6.15D-07 5.83D-07 28.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090032819027 + One-electron energy = -2.406713639669 + Two-electron energy = 0.821134733258 + Nuclear repulsion energy = 0.495546087384 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1689 + 2 -0.0756 + 3 0.0121 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.688874D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697125 2 H s 1 0.685757 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.556461D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975009 3 H s 1 -0.244688 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.214883D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724204 2 H s 1 0.685474 1 H s + 3 0.212930 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.221346330095 0.000000000000 0.000000000000 + 0.000000000000 62.221346330095 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013839 4.264133 0.000000 + + 2 2 0 0 -1.964379 -0.644055 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964379 -0.644055 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979523 -25.578798 61.738245 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.032558 0.000000 0.000000 0.014526 + 2 H 0.000000 0.000000 -1.125432 0.000000 0.000000 -0.006116 + 3 H 0.000000 0.000000 -4.907126 0.000000 0.000000 -0.008410 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0900328190270927 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2854049029 4.31D-06 3.16D-06 28.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285404902897 + One-electron energy = -2.549947555465 + Two-electron energy = 0.748364268810 + Nuclear repulsion energy = 0.516178383759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2929 + 2 -0.0802 + 3 0.1374 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.928612D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658304 2 H s 3 0.658302 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020205D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.374291D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768671 2 H s 3 -0.768660 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.420204920102 0.000000000000 0.000000000000 + 0.000000000000 61.420204920102 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.048964 0.000000 + + 2 2 0 0 -2.040971 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040971 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379487 -37.241159 60.943323 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.049112 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.284486 0.000000 0.000000 0.125317 + 3 H 0.000000 0.000000 -4.764626 0.000000 0.000000 -0.125319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2854049028965675 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3345820794 4.20D-05 3.46D-05 28.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.334582079356 + One-electron energy = -2.644112703979 + Two-electron energy = 0.762370433114 + Nuclear repulsion energy = 0.547160191509 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3259 + 2 -0.0802 + 3 0.1813 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.259346D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643772 2 H s 3 0.643771 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020439D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.813364D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.793772 2 H s 3 -0.793766 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.585496394554 0.000000000000 0.000000000000 + 0.000000000000 60.585496394554 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.069418 0.000000 + + 2 2 0 0 -2.052561 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052561 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377434 -37.488226 60.115096 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.069496 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.476397 0.000000 0.000000 0.145069 + 3 H 0.000000 0.000000 -4.593099 0.000000 0.000000 -0.145071 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3345820793557355 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3965188381 5.08D-05 3.87D-05 28.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.396518838093 + One-electron energy = -2.771925241816 + Two-electron energy = 0.783244713970 + Nuclear repulsion energy = 0.592161689753 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3690 + 2 -0.0802 + 3 0.2455 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.689883D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624828 2 H s 3 0.624828 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015841D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.455247D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833741 2 H s 3 -0.833738 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.744004751242 0.000000000000 0.000000000000 + 0.000000000000 59.744004751242 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.087760 0.000000 + + 2 2 0 0 -2.060282 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060282 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407555 -37.710719 59.280138 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087794 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.685907 0.000000 0.000000 0.162909 + 3 H 0.000000 0.000000 -4.401888 0.000000 0.000000 -0.162910 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3965188380925655 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4628160094 2.66D-05 2.47D-05 28.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462816009416 + One-electron energy = -2.926853431636 + Two-electron energy = 0.810540712440 + Nuclear repulsion energy = 0.653496709780 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.192021D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603406 2 H s 3 0.603406 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006592D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.308117D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893179 2 H s 3 -0.893177 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.798875543372 0.000000000000 0.000000000000 + 0.000000000000 58.798875543372 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.091004 0.000000 + + 2 2 0 0 -2.060018 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060018 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470950 -37.750043 58.342347 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.091022 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.885441 0.000000 0.000000 0.169354 + 3 H 0.000000 0.000000 -4.205581 0.000000 0.000000 -0.169355 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4628160094162004 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5261488285 7.32D-05 7.11D-05 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526148828488 + One-electron energy = -3.108290728522 + Two-electron energy = 0.843274830069 + Nuclear repulsion energy = 0.738867069965 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4773 + 2 -0.0799 + 3 0.4427 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.772539D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580639 2 H s 3 0.580639 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993092D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.427201D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.983473 2 H s 3 -0.983472 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.873582415832 0.000000000000 0.000000000000 + 0.000000000000 57.873582415832 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.085807 0.000000 + + 2 2 0 0 -2.050473 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050473 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560899 -37.686663 57.424238 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.085816 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.076340 0.000000 0.000000 0.152726 + 3 H 0.000000 0.000000 -4.009476 0.000000 0.000000 -0.152726 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5261488284881901 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5783228146 4.61D-06 4.45D-06 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578322814614 + One-electron energy = -3.353555793096 + Two-electron energy = 0.886194030552 + Nuclear repulsion energy = 0.889038947931 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5571 + 2 -0.0797 + 3 0.6187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.570581D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554689 2 H s 3 0.554689 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974887D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.187102D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.154802 2 H s 3 -1.154801 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.375412728901 0.000000000000 0.000000000000 + 0.000000000000 56.375412728901 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.045030 0.000000 + + 2 2 0 0 -2.029306 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029306 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.681766 -37.191959 55.937700 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.045035 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.272841 0.000000 0.000000 0.069501 + 3 H 0.000000 0.000000 -3.772194 0.000000 0.000000 -0.069502 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5783228146139257 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840824920 8.76D-05 8.57D-05 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584082492047 + One-electron energy = -3.425573912145 + Two-electron energy = 0.890072732383 + Nuclear repulsion energy = 0.951418687715 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5893 + 2 -0.0796 + 3 0.6982 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.892519D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546101 2 H s 3 0.546101 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962176D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.981731D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.243372 2 H s 3 -1.243371 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.013939629407 0.000000000000 0.000000000000 + 0.000000000000 62.013939629407 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.357195 0.000000 + + 2 2 0 0 -2.020034 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020034 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724435 -41.063466 61.532448 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357196 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503494 0.000000 0.000000 0.002441 + 3 H 0.000000 0.000000 -3.853703 0.000000 0.000000 -0.002441 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840824920474390 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840853680 3.32D-05 2.74D-05 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085367985 + One-electron energy = -3.405006831964 + Two-electron energy = 0.879497179133 + Nuclear repulsion energy = 0.941424284845 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5896 + 2 -0.0796 + 3 0.6990 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.895689D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546021 2 H s 3 0.546021 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957163D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.989838D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.244312 2 H s 3 -1.244312 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.698281818356 0.000000000000 0.000000000000 + 0.000000000000 68.698281818356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.696031 -0.000000 + + 2 2 0 0 -2.019943 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019943 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724835 -45.486364 68.164892 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.696032 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.673616 0.000000 0.000000 0.001643 + 3 H 0.000000 0.000000 -4.022416 0.000000 0.000000 -0.001643 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840853679850850 + neb: sum0a,sum0b,sum0,sum0_old= 9.1572209368781694E-003 9.0772875082817707E-003 9.0772875082817707E-003 9.1572209368781694E-003 1 T 0.10000000000000002 + neb: imax,Gmax= 39 2.1289883196659240E-002 + + neb: Path Energy # 19 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840860165668729 + neb: 3 -1.5840867108822250 + neb: 4 -1.5839511651123874 + neb: 5 -1.5583390614454029 + neb: 6 -1.4937865096221672 + neb: 7 -1.4317209280399661 + neb: 8 -1.3752081826159217 + neb: 9 -1.3249618411992381 + neb: 10 -1.2813180755317859 + neb: 11 -1.2441128338550469 + neb: 12 -1.2128134994226172 + neb: 13 -1.1867058639357695 + neb: 14 -1.1650471356209158 + neb: 15 -1.1471569519765117 + neb: 16 -1.1324547778744605 + neb: 17 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2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584086 +H 0.000000 0.000000 2.124687 +H 0.000000 0.000000 1.411158 +H 0.000000 0.000000 -3.535845 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.023043 +H 0.000000 0.000000 1.309809 +H 0.000000 0.000000 -3.332852 + 3 +energy= -1.583951 +H 0.000000 0.000000 1.929646 +H 0.000000 0.000000 1.228840 +H 0.000000 0.000000 -3.158486 + 3 +energy= -1.558339 +H 0.000000 0.000000 1.953550 +H 0.000000 0.000000 1.052870 +H 0.000000 0.000000 -3.006420 + 3 +energy= -1.493787 +H 0.000000 0.000000 2.058446 +H 0.000000 0.000000 0.928342 +H 0.000000 0.000000 -2.986788 + 3 +energy= -1.431721 +H 0.000000 0.000000 2.149668 +H 0.000000 0.000000 0.824667 +H 0.000000 0.000000 -2.974334 + 3 +energy= -1.375208 +H 0.000000 0.000000 2.235268 +H 0.000000 0.000000 0.727743 +H 0.000000 0.000000 -2.963011 + 3 +energy= -1.324962 +H 0.000000 0.000000 2.318157 +H 0.000000 0.000000 0.633343 +H 0.000000 0.000000 -2.951499 + 3 +energy= -1.281318 +H 0.000000 0.000000 2.399114 +H 0.000000 0.000000 0.540107 +H 0.000000 0.000000 -2.939220 + 3 +energy= -1.244113 +H 0.000000 0.000000 2.478353 +H 0.000000 0.000000 0.447424 +H 0.000000 0.000000 -2.925777 + 3 +energy= -1.212813 +H 0.000000 0.000000 2.555951 +H 0.000000 0.000000 0.354871 +H 0.000000 0.000000 -2.910821 + 3 +energy= -1.186706 +H 0.000000 0.000000 2.631948 +H 0.000000 0.000000 0.262091 +H 0.000000 0.000000 -2.894038 + 3 +energy= -1.165047 +H 0.000000 0.000000 2.706358 +H 0.000000 0.000000 0.168796 +H 0.000000 0.000000 -2.875155 + 3 +energy= -1.147157 +H 0.000000 0.000000 2.779149 +H 0.000000 0.000000 0.074790 +H 0.000000 0.000000 -2.853938 + 3 +energy= -1.132455 +H 0.000000 0.000000 2.850167 +H 0.000000 0.000000 -0.019983 +H 0.000000 0.000000 -2.830184 + 3 +energy= -1.120456 +H 0.000000 0.000000 2.919069 +H 0.000000 0.000000 -0.115370 +H 0.000000 0.000000 -2.803699 + 3 +energy= -1.110832 +H 0.000000 0.000000 2.983262 +H 0.000000 0.000000 -0.211600 +H 0.000000 0.000000 -2.771662 + 3 +energy= -1.103066 +H 0.000000 0.000000 3.044921 +H 0.000000 0.000000 -0.308136 +H 0.000000 0.000000 -2.736785 + 3 +energy= -1.096975 +H 0.000000 0.000000 3.101923 +H 0.000000 0.000000 -0.404745 +H 0.000000 0.000000 -2.697178 + 3 +energy= -1.092474 +H 0.000000 0.000000 3.152867 +H 0.000000 0.000000 -0.500975 +H 0.000000 0.000000 -2.651892 + 3 +energy= -1.090033 +H 0.000000 0.000000 3.192291 +H 0.000000 0.000000 -0.595553 +H 0.000000 0.000000 -2.596738 + 3 +energy= -1.285405 +H 0.000000 0.000000 3.201051 +H 0.000000 0.000000 -0.679720 +H 0.000000 0.000000 -2.521331 + 3 +energy= -1.334582 +H 0.000000 0.000000 3.211838 +H 0.000000 0.000000 -0.781275 +H 0.000000 0.000000 -2.430562 + 3 +energy= -1.396519 +H 0.000000 0.000000 3.221521 +H 0.000000 0.000000 -0.892143 +H 0.000000 0.000000 -2.329378 + 3 +energy= -1.462816 +H 0.000000 0.000000 3.223229 +H 0.000000 0.000000 -0.997732 +H 0.000000 0.000000 -2.225497 + 3 +energy= -1.526149 +H 0.000000 0.000000 3.220474 +H 0.000000 0.000000 -1.098751 +H 0.000000 0.000000 -2.121722 + 3 +energy= -1.578323 +H 0.000000 0.000000 3.198893 +H 0.000000 0.000000 -1.202735 +H 0.000000 0.000000 -1.996158 + 3 +energy= -1.584082 +H 0.000000 0.000000 3.364082 +H 0.000000 0.000000 -1.324791 +H 0.000000 0.000000 -2.039291 + 3 +energy= -1.584085 +H 0.000000 0.000000 3.543386 +H 0.000000 0.000000 -1.414816 +H 0.000000 0.000000 -2.128570 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 19 -1.389725 -1.147157 -1.584087 -1.090033 0.02129 0.00570 0.00057 0.00010 28.4 + ok + + it,converged= 19 F + neb: iteration # 20 + neb: using fixed point + neb: ||,= 0.13941962370893199 0.41029851172749920 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840845601 2.56D-05 2.46D-05 28.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084560095 + One-electron energy = -3.409184226451 + Two-electron energy = 0.880187050120 + Nuclear repulsion energy = 0.944912616236 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7026 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.909687D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545671 1 H s 2 0.545671 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956978D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.025708D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248482 1 H s 2 -1.248482 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.643126801828 0.000000000000 0.000000000000 + 0.000000000000 68.643126801828 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.693722 -0.000000 + + 2 2 0 0 -2.019541 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019541 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726592 -45.455447 68.110165 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.018159 0.000000 0.000000 -0.001915 + 2 H 0.000000 0.000000 2.675564 0.000000 0.000000 0.001915 + 3 H 0.000000 0.000000 -6.693723 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840845600946736 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840848817 1.16D-05 1.00D-05 28.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084881666 + One-electron energy = -3.432741057003 + Two-electron energy = 0.891976858903 + Nuclear repulsion energy = 0.956679316434 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5909 + 2 -0.0796 + 3 0.7025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.909300D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545681 1 H s 2 0.545681 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962440D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.024718D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248367 1 H s 2 -1.248367 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.339693531320 0.000000000000 0.000000000000 + 0.000000000000 61.339693531320 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.322547 -0.000000 + + 2 2 0 0 -2.019552 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019552 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726541 -40.624139 60.863437 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.832657 0.000000 0.000000 -0.001816 + 2 H 0.000000 0.000000 2.489891 0.000000 0.000000 0.001816 + 3 H 0.000000 0.000000 -6.322548 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840848816662905 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5835469434 7.73D-05 6.60D-05 28.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583546943432 + One-electron energy = -3.426807347187 + Two-electron energy = 0.899586953190 + Nuclear repulsion energy = 0.943673450565 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5803 + 2 -0.0797 + 3 0.6755 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.803095D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.548385 1 H s 2 0.548385 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.971180D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.755368D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.217419 1 H s 2 -1.217420 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.966398970380 0.000000000000 0.000000000000 + 0.000000000000 54.966398970380 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.976227 0.000000 + + 2 2 0 0 -2.022610 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022610 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.713002 -36.364860 54.539626 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.683316 0.000000 0.000000 0.023755 + 2 H 0.000000 0.000000 2.292916 0.000000 0.000000 -0.023755 + 3 H 0.000000 0.000000 -5.976232 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5835469434320681 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5702621907 1.53D-04 1.50D-04 28.8 + 2 -1.5702621971 7.20D-07 7.10D-07 28.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570262197106 + One-electron energy = -3.332710876928 + Two-electron energy = 0.894857669353 + Nuclear repulsion energy = 0.867591010469 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5379 + 2 -0.0799 + 3 0.5739 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.378825D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.560305 1 H s 2 0.560305 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992969D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.739033D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.107904 1 H s 2 -1.107908 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.612578293521 0.000000000000 0.000000000000 + 0.000000000000 48.612578293521 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 5.595434 0.000000 + + 2 2 0 0 -2.034765 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034765 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.654384 -31.958693 48.235138 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.595011 0.000000 0.000000 0.098389 + 2 H 0.000000 0.000000 2.000453 0.000000 0.000000 -0.098389 + 3 H 0.000000 0.000000 -5.595464 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5702621971059665 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5021036840 2.97D-04 2.62D-04 28.8 + 2 -1.5021037149 2.48D-06 2.18D-06 28.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.502103714919 + One-electron energy = -3.077472116523 + Two-electron energy = 0.851711248112 + Nuclear repulsion energy = 0.723657153491 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4533 + 2 -0.0802 + 3 0.3948 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.532662D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589709 1 H s 2 0.589709 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021955D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.948483D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.943039 1 H s 2 -0.943048 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.770411069915 0.000000000000 0.000000000000 + 0.000000000000 48.770411069915 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.550791 -0.000000 + + 2 2 0 0 -2.055348 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055348 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.522767 -31.461584 48.391746 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.817907 0.000000 0.000000 0.163065 + 2 H 0.000000 0.000000 1.732964 0.000000 0.000000 -0.163065 + 3 H 0.000000 0.000000 -5.550871 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5021037149193632 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4365693419 4.22D-04 3.48D-04 28.8 + 2 -1.4365694137 2.82D-06 2.11D-06 28.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.436569413744 + One-electron energy = -2.909836015733 + Two-electron energy = 0.822518884614 + Nuclear repulsion energy = 0.650747717375 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3986 + 2 -0.0804 + 3 0.2944 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.985556D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612074 1 H s 2 0.612074 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039478D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.944068D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.866856 1 H s 2 -0.866873 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.270363713840 0.000000000000 0.000000000000 + 0.000000000000 49.270363713840 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.527021 -0.000000 + + 2 2 0 0 -2.061211 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061211 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442224 -31.199125 48.887817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.001160 0.000000 0.000000 0.168813 + 2 H 0.000000 0.000000 1.526025 0.000000 0.000000 -0.168813 + 3 H 0.000000 0.000000 -5.527185 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4365694137438574 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3787547310 5.34D-04 4.22D-04 28.9 + 2 -1.3787548593 3.57D-06 3.04D-06 28.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378754859304 + One-electron energy = -2.783336900542 + Two-electron energy = 0.801383020704 + Nuclear repulsion energy = 0.603199020534 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3564 + 2 -0.0805 + 3 0.2259 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.563955D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630339 1 H s 2 0.630339 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049666D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.259184D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821084 1 H s 2 -0.821116 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.880270548884 0.000000000000 0.000000000000 + 0.000000000000 49.880270548884 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000073 5.507179 0.000000 + + 2 2 0 0 -2.058855 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058855 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395682 -30.981730 49.492988 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.166948 0.000000 0.000000 0.158733 + 2 H 0.000000 0.000000 1.340545 0.000000 0.000000 -0.158732 + 3 H 0.000000 0.000000 -5.507493 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3787548593037255 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3279845879 6.49D-04 4.93D-04 28.9 + 2 -1.3279847940 6.34D-06 6.28D-06 28.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.327984794024 + One-electron energy = -2.682105330468 + Two-electron energy = 0.785675533313 + Nuclear repulsion energy = 0.568445003130 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3215 + 2 -0.0805 + 3 0.1752 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.214727D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645735 1 H s 2 0.645736 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054121D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999977 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.751706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.790084 1 H s 2 -0.790140 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.576170452773 0.000000000000 0.000000000000 + 0.000000000000 50.576170452773 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000106 5.487752 0.000000 + + 2 2 0 0 -2.051305 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051305 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376146 -30.770856 50.183485 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.325447 0.000000 0.000000 0.142674 + 2 H 0.000000 0.000000 1.162878 0.000000 0.000000 -0.142670 + 3 H 0.000000 0.000000 -5.488325 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3279847940244671 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2840146517 7.71D-04 5.69D-04 28.9 + 2 -1.2840149658 1.19D-07 1.02D-07 28.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.284014965753 + One-electron energy = -2.599999534400 + Two-electron energy = 0.774158452914 + Nuclear repulsion energy = 0.541826115734 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2920 + 2 -0.0805 + 3 0.1363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.919532D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658683 1 H s 2 0.658694 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053522D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999960 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.363181D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767979 1 H s 2 -0.768069 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.346092224521 0.000000000000 0.000000000000 + 0.000000000000 51.346092224521 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000118 5.467245 0.000000 + + 2 2 0 0 -2.040599 -0.649502 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040599 -0.649502 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379855 -30.550963 50.947429 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.479777 0.000000 0.000000 0.124694 + 2 H 0.000000 0.000000 0.988488 0.000000 0.000000 -0.124688 + 3 H 0.000000 0.000000 -5.468265 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2840149657526585 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2465277753 9.04D-04 6.49D-04 29.0 + 2 -1.2465282351 7.34D-07 5.59D-07 29.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.246528235109 + One-electron energy = -2.533582374026 + Two-electron energy = 0.766020157858 + Nuclear repulsion energy = 0.521033981059 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2669 + 2 -0.0805 + 3 0.1061 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.669305D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669428 1 H s 2 0.669448 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048482D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999932 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.060980D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751813 1 H s 2 -0.751963 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.178945403029 0.000000000000 0.000000000000 + 0.000000000000 52.178945403029 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000139 5.444686 -0.000000 + + 2 2 0 0 -2.028367 -0.649484 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028367 -0.649484 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403449 -30.312981 51.773815 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.630827 0.000000 0.000000 0.106899 + 2 H 0.000000 0.000000 0.815639 0.000000 0.000000 -0.106887 + 3 H 0.000000 0.000000 -5.446466 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2465282351091496 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2149603215 1.04D-03 7.41D-04 29.0 + 2 -1.2149609719 1.41D-06 1.10D-06 29.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214960971866 + One-electron energy = -2.480309792626 + Two-electron energy = 0.760652146624 + Nuclear repulsion energy = 0.504696674136 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2457 + 2 -0.0804 + 3 0.0823 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.457445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678190 1 H s 2 0.678227 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039458D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999886 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.233206D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739827 1 H s 2 -0.740074 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.064837200501 0.000000000000 0.000000000000 + 0.000000000000 53.064837200501 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000148 5.419209 -0.000000 + + 2 2 0 0 -2.015848 -0.649455 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015848 -0.649455 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442694 -30.050032 52.652829 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.778914 0.000000 0.000000 0.090440 + 2 H 0.000000 0.000000 0.643347 0.000000 0.000000 -0.090418 + 3 H 0.000000 0.000000 -5.422261 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2149609718658811 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1885944727 1.19D-03 8.57D-04 29.0 + 2 -1.1885953618 2.09D-06 1.67D-06 29.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.188595361762 + One-electron energy = -2.438126446033 + Two-electron energy = 0.757597627568 + Nuclear repulsion energy = 0.491933456703 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2278 + 2 -0.0803 + 3 0.0635 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.278320D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685195 1 H s 2 0.685260 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026780D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999811 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.346216D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730869 1 H s 2 -0.731272 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.995203535701 0.000000000000 0.000000000000 + 0.000000000000 53.995203535701 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000131 5.389886 0.000000 + + 2 2 0 0 -2.003912 -0.649407 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003912 -0.649407 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.493070 -29.756223 53.575972 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.924196 0.000000 0.000000 0.075848 + 2 H 0.000000 0.000000 0.470853 0.000000 0.000000 -0.075809 + 3 H 0.000000 0.000000 -5.395050 0.000000 0.000000 -0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1885953617619576 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1666913218 1.34D-03 9.73D-04 29.1 + 2 -1.1666924997 2.76D-06 2.29D-06 29.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166692499682 + One-electron energy = -2.405392812078 + Two-electron energy = 0.756528977667 + Nuclear repulsion energy = 0.482171334729 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2127 + 2 -0.0801 + 3 0.0484 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.127159D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690664 1 H s 2 0.690777 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010485D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999690 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.835717D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724138 1 H s 2 -0.724793 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.961939497785 0.000000000000 0.000000000000 + 0.000000000000 54.961939497785 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.355603 -0.000000 + + 2 2 0 0 -1.993112 -0.649332 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993112 -0.649332 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.550083 -29.426255 54.535202 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.066708 0.000000 0.000000 0.063232 + 2 H 0.000000 0.000000 0.297538 0.000000 0.000000 -0.063165 + 3 H 0.000000 0.000000 -5.364246 0.000000 0.000000 -0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1666924996819916 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1485808129 1.49D-03 1.09D-03 29.1 + 2 -1.1485823314 3.48D-06 3.01D-06 29.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148582331399 + One-electron energy = -2.380867466972 + Two-electron energy = 0.757233844612 + Nuclear repulsion energy = 0.475051290961 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2000 + 2 -0.0799 + 3 0.0362 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.000148D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694803 1 H s 2 0.694994 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990138D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999492 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.620531D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719044 1 H s 2 -0.720104 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.955709093782 0.000000000000 0.000000000000 + 0.000000000000 55.955709093782 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000033 5.314885 -0.000000 + + 2 2 0 0 -1.983759 -0.649214 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983759 -0.649214 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609689 -29.055304 55.521255 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.206268 0.000000 0.000000 0.052479 + 2 H 0.000000 0.000000 0.122981 0.000000 0.000000 -0.052367 + 3 H 0.000000 0.000000 -5.329250 0.000000 0.000000 -0.000113 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1485823313990280 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1336923523 1.63D-03 1.20D-03 29.2 + 2 -1.1336942697 4.43D-06 3.99D-06 29.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133694269656 + One-electron energy = -2.363673932641 + Two-electron energy = 0.759607834416 + Nuclear repulsion energy = 0.470371828569 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1894 + 2 -0.0796 + 3 0.0264 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.894417D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697783 1 H s 2 0.698104 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964630D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999169 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.643906D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715121 1 H s 2 -0.716836 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.963927160489 0.000000000000 0.000000000000 + 0.000000000000 56.963927160489 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000195 5.265660 -0.000000 + + 2 2 0 0 -1.975993 -0.649031 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975993 -0.649031 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668664 -28.639247 56.521645 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.342363 0.000000 0.000000 0.043409 + 2 H 0.000000 0.000000 -0.052941 0.000000 0.000000 -0.043220 + 3 H 0.000000 0.000000 -5.289423 0.000000 0.000000 -0.000189 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1336942696558441 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1215489495 1.79D-03 1.31D-03 29.2 + 2 -1.1215513540 5.66D-06 5.29D-06 29.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121551353959 + One-electron energy = -2.353272871814 + Two-electron energy = 0.763660661872 + Nuclear repulsion energy = 0.468060855983 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1808 + 2 -0.0793 + 3 0.0187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.807962D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699731 1 H s 2 0.700266 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931975D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998637 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.868473D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711969 1 H s 2 -0.714748 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.966526335261 0.000000000000 0.000000000000 + 0.000000000000 57.966526335261 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000376 5.204719 -0.000000 + + 2 2 0 0 -1.969833 -0.648753 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969833 -0.648753 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724889 -28.174068 57.516460 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.473971 0.000000 0.000000 0.035848 + 2 H 0.000000 0.000000 -0.230004 0.000000 0.000000 -0.035531 + 3 H 0.000000 0.000000 -5.243968 0.000000 0.000000 -0.000318 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1215513539589257 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1118223065 2.02D-03 1.47D-03 29.2 + 2 -1.1118255430 8.52D-06 8.20D-06 29.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111825542972 + One-electron energy = -2.350370377032 + Two-electron energy = 0.769942820228 + Nuclear repulsion energy = 0.468602013832 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1740 + 2 -0.0789 + 3 0.0128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.740435D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700659 1 H s 2 0.701569 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.888490D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997718 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.281842D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713758 2 H s 1 0.709177 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.834555975947 0.000000000000 0.000000000000 + 0.000000000000 58.834555975947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000432 5.120716 0.000000 + + 2 2 0 0 -1.965293 -0.648323 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965293 -0.648323 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.777427 -27.601596 58.377750 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.595595 0.000000 0.000000 0.029689 + 2 H 0.000000 0.000000 -0.409102 0.000000 0.000000 -0.029137 + 3 H 0.000000 0.000000 -5.186493 0.000000 0.000000 -0.000553 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1118255429717712 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1039842020 2.26D-03 1.63D-03 29.3 + 2 -1.1039885050 7.12D-06 5.05D-06 29.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103988505029 + One-electron energy = -2.353668750851 + Two-electron energy = 0.778196816550 + Nuclear repulsion energy = 0.471483429271 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1690 + 2 -0.0783 + 3 0.0087 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.690229D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700529 1 H s 2 0.702097 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.830317D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996132 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.674901D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713828 2 H s 1 0.706257 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.693238385257 0.000000000000 0.000000000000 + 0.000000000000 59.693238385257 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000038 5.013117 0.000000 + + 2 2 0 0 -1.962224 -0.647692 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962224 -0.647692 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827743 -27.007627 59.229765 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.712245 0.000000 0.000000 0.024658 + 2 H 0.000000 0.000000 -0.588397 0.000000 0.000000 -0.023668 + 3 H 0.000000 0.000000 -5.123848 0.000000 0.000000 -0.000991 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1039885050292813 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0979059454 2.60D-03 1.86D-03 29.3 + 2 -1.0979122438 1.47D-05 1.04D-05 29.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097912243788 + One-electron energy = -2.364586271313 + Two-electron energy = 0.789308986437 + Nuclear repulsion energy = 0.477365041088 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1661 + 2 -0.0775 + 3 0.0066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.660635D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698924 1 H s 2 0.701739 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.752218D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993211 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.642462D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715236 2 H s 1 0.702486 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.407468062213 0.000000000000 0.000000000000 + 0.000000000000 60.407468062213 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001520 4.859412 0.000000 + + 2 2 0 0 -1.960764 -0.646772 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960764 -0.646772 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877531 -26.360348 59.938450 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.817626 0.000000 0.000000 0.020658 + 2 H 0.000000 0.000000 -0.767402 0.000000 0.000000 -0.018780 + 3 H 0.000000 0.000000 -5.050224 0.000000 0.000000 -0.001879 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0979122437881723 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0934998162 3.07D-03 2.18D-03 29.3 + 2 -1.0935101530 3.62D-05 2.57D-05 29.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093510153039 + One-electron energy = -2.384424446426 + Two-electron energy = 0.804282901113 + Nuclear repulsion energy = 0.486631392273 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1659 + 2 -0.0765 + 3 0.0076 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.658814D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700179 2 H s 1 0.694733 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.653073D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987310 3 H s 1 -0.179993 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.615977D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718588 2 H s 1 0.696397 1 H s + 3 0.158237 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.933539464695 0.000000000000 0.000000000000 + 0.000000000000 60.933539464695 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005840 4.620659 0.000000 + + 2 2 0 0 -1.961313 -0.645486 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961313 -0.645486 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929234 -25.710815 60.460437 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.909389 0.000000 0.000000 0.017494 + 2 H 0.000000 0.000000 -0.944830 0.000000 0.000000 -0.013625 + 3 H 0.000000 0.000000 -4.964560 0.000000 0.000000 -0.003869 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0935101530391416 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0913879578 3.75D-03 2.72D-03 29.4 + 2 -1.0914114672 1.57D-04 1.12D-04 29.4 + 3 -1.0914115111 3.88D-06 3.06D-06 29.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091411511145 + One-electron energy = -2.418953277457 + Two-electron energy = 0.826767190016 + Nuclear repulsion energy = 0.500774576296 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1715 + 2 -0.0755 + 3 0.0150 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.714906D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696191 2 H s 1 0.683131 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.551350D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971602 3 H s 1 -0.259115 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.501726D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725734 2 H s 1 0.682790 1 H s + 3 0.225141 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.989205897478 0.000000000000 0.000000000000 + 0.000000000000 60.989205897478 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.016174 4.142043 0.000000 + + 2 2 0 0 -1.965961 -0.643819 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965961 -0.643819 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.975438 -25.164731 60.515671 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.973440 0.000000 0.000000 0.015017 + 2 H 0.000000 0.000000 -1.116869 0.000000 0.000000 -0.005330 + 3 H 0.000000 0.000000 -4.856571 0.000000 0.000000 -0.009687 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0914115111454845 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2902331739 2.04D-04 1.53D-04 29.4 + 2 -1.2902331952 1.42D-06 1.42D-06 29.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290233195186 + One-electron energy = -2.564072806523 + Two-electron energy = 0.752183100129 + Nuclear repulsion energy = 0.521656511208 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2961 + 2 -0.0802 + 3 0.1415 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.960896D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656895 2 H s 3 0.656894 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023430D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999993 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.415192D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770931 2 H s 3 -0.770918 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.188415730485 0.000000000000 0.000000000000 + 0.000000000000 60.188415730485 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000020 -5.988575 0.000000 + + 2 2 0 0 -2.042327 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042327 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378056 -36.514474 59.721098 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.988747 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.273405 0.000000 0.000000 0.127441 + 3 H 0.000000 0.000000 -4.715342 0.000000 0.000000 -0.127443 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2902331951858259 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3386170296 1.66D-04 1.24D-04 29.5 + 2 -1.3386170426 5.08D-07 4.23D-07 29.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338617042635 + One-electron energy = -2.657742668809 + Two-electron energy = 0.766426032516 + Nuclear repulsion energy = 0.552699593658 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3287 + 2 -0.0802 + 3 0.1852 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.286781D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642560 2 H s 3 0.642560 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023685D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.851855D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796059 2 H s 3 -0.796052 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.227614850993 0.000000000000 0.000000000000 + 0.000000000000 59.227614850993 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000015 -5.999725 0.000000 + + 2 2 0 0 -2.053296 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053296 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378396 -36.647242 58.767757 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.999818 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.455397 0.000000 0.000000 0.146491 + 3 H 0.000000 0.000000 -4.544421 0.000000 0.000000 -0.146492 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3386170426348398 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3977614778 2.38D-04 1.85D-04 29.5 + 2 -1.3977615019 1.00D-06 7.55D-07 29.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397761501950 + One-electron energy = -2.780082058335 + Two-electron energy = 0.786416875008 + Nuclear repulsion energy = 0.595903681377 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3699 + 2 -0.0802 + 3 0.2469 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.698796D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624440 2 H s 3 0.624439 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018894D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.469414D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834667 2 H s 3 -0.834663 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.437490518913 0.000000000000 0.000000000000 + 0.000000000000 58.437490518913 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.017493 0.000000 + + 2 2 0 0 -2.060360 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060360 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408459 -36.860239 57.983768 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017539 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.654590 0.000000 0.000000 0.163169 + 3 H 0.000000 0.000000 -4.362949 0.000000 0.000000 -0.163169 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3977615019496656 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4625469843 9.57D-05 8.13D-05 29.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462546984328 + One-electron energy = -2.928568167330 + Two-electron energy = 0.811610054872 + Nuclear repulsion energy = 0.654411128131 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4190 + 2 -0.0801 + 3 0.3304 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.189836D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603497 2 H s 3 0.603497 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007897D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.304169D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.892886 2 H s 3 -0.892884 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.219447759482 0.000000000000 0.000000000000 + 0.000000000000 58.219447759482 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.059256 0.000000 + + 2 2 0 0 -2.060038 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060038 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470633 -37.364300 57.767418 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.059274 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.868773 0.000000 0.000000 0.169365 + 3 H 0.000000 0.000000 -4.190501 0.000000 0.000000 -0.169365 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4625469843281080 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5298398152 4.58D-05 4.56D-05 29.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.529839815177 + One-electron energy = -3.119971081746 + Two-electron energy = 0.845109531369 + Nuclear repulsion energy = 0.745021735200 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4813 + 2 -0.0799 + 3 0.4509 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.812659D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579175 2 H s 3 0.579175 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.991775D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.509469D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.990692 2 H s 3 -0.990692 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.014895998577 0.000000000000 0.000000000000 + 0.000000000000 58.014895998577 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.096040 0.000000 + + 2 2 0 0 -2.049560 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049560 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.567281 -37.811317 57.564454 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096049 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.093629 0.000000 0.000000 0.150471 + 3 H 0.000000 0.000000 -4.002420 0.000000 0.000000 -0.150471 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5298398151769923 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5815582659 3.86D-05 2.75D-05 29.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581558265914 + One-electron energy = -3.386374740955 + Two-electron energy = 0.891162216621 + Nuclear repulsion energy = 0.913654258420 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5685 + 2 -0.0797 + 3 0.6464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.685137D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551516 2 H s 3 0.551516 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.972037D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.463505D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.184815 2 H s 3 -1.184814 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.512048669462 0.000000000000 0.000000000000 + 0.000000000000 56.512048669462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.056919 0.000000 + + 2 2 0 0 -2.026011 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026011 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.697428 -37.335845 56.073275 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.056924 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.306044 0.000000 0.000000 0.048590 + 3 H 0.000000 0.000000 -3.750880 0.000000 0.000000 -0.048590 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5815582659140877 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840593631 8.01D-05 7.90D-05 29.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584059363061 + One-electron energy = -3.434397675771 + Two-electron energy = 0.891282930128 + Nuclear repulsion energy = 0.959055382582 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5925 + 2 -0.0796 + 3 0.7064 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.924570D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545301 2 H s 3 0.545301 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961500D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.063971D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.252947 2 H s 3 -1.252947 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.113890894503 0.000000000000 0.000000000000 + 0.000000000000 62.113890894503 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.363392 0.000000 + + 2 2 0 0 -2.019113 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019113 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728449 -41.142288 61.631623 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.363393 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.513687 0.000000 0.000000 -0.005763 + 3 H 0.000000 0.000000 -3.849706 0.000000 0.000000 0.005763 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840593630612816 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840804462 3.39D-05 3.29D-05 29.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080446221 + One-electron energy = -3.408733102479 + Two-electron energy = 0.879577698975 + Nuclear repulsion energy = 0.945074957284 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0796 + 3 0.7036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913545D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545575 2 H s 3 0.545575 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956580D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.035613D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.249637 2 H s 3 -1.249637 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.169610009199 0.000000000000 0.000000000000 + 0.000000000000 69.169610009199 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.719800 -0.000000 + + 2 2 0 0 -2.019430 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019430 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727075 -45.805237 68.632560 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.719800 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.689456 0.000000 0.000000 -0.002906 + 3 H 0.000000 0.000000 -4.030344 0.000000 0.000000 0.002906 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840804462212459 + neb: reducing timestep= 5.0000000000000010E-002 + neb: sum0a,sum0b,sum0,sum0_old= 9.0772875082817707E-003 1.1485263350151374E-002 1.1485263350151374E-002 9.0772875082817707E-003 1 F 5.0000000000000010E-002 + neb: ||,= 0.13941962370893199 0.41029851172749920 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.41029851172749920 1.1485263350151374E-002 9.0772875082817707E-003 + neb: ||,= 3.0733806440171921E-003 9.0772875082817707E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840861808 3.17D-05 3.01D-05 29.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086180842 + One-electron energy = -3.406212976903 + Two-electron energy = 0.879976418382 + Nuclear repulsion energy = 0.942150377679 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0796 + 3 0.6993 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896919D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545991 1 H s 2 0.545991 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957331D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.992985D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244677 1 H s 2 -1.244677 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.411999101514 0.000000000000 0.000000000000 + 0.000000000000 68.411999101514 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.681912 -0.000000 + + 2 2 0 0 -2.019908 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019908 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724990 -45.297481 67.880832 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.015083 0.000000 0.000000 0.001333 + 2 H 0.000000 0.000000 2.666829 0.000000 0.000000 -0.001333 + 3 H 0.000000 0.000000 -6.681913 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840861808421853 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840868053 3.43D-05 3.03D-05 29.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086805259 + One-electron energy = -3.431147906763 + Two-electron energy = 0.892296777965 + Nuclear repulsion energy = 0.954764323539 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5898 + 2 -0.0796 + 3 0.6996 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.898105D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545961 1 H s 2 0.545961 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963046D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.996023D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245030 1 H s 2 -1.245030 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.886650668750 0.000000000000 0.000000000000 + 0.000000000000 60.886650668750 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.298450 -0.000000 + + 2 2 0 0 -2.019874 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019874 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725137 -40.320005 60.413912 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.823089 0.000000 0.000000 0.001033 + 2 H 0.000000 0.000000 2.475362 0.000000 0.000000 -0.001033 + 3 H 0.000000 0.000000 -6.298451 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840868052588395 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839633917 6.03D-05 5.72D-05 29.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583963391651 + One-electron energy = -3.469458656839 + Two-electron energy = 0.906344966929 + Nuclear repulsion energy = 0.979150298259 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5949 + 2 -0.0797 + 3 0.7127 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.948924D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544699 1 H s 2 0.544699 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968136D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.126869D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.260323 1 H s 2 -1.260324 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.745058077776 0.000000000000 0.000000000000 + 0.000000000000 54.745058077776 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.968902 -0.000000 + + 2 2 0 0 -2.018414 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018414 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731463 -36.277367 54.320004 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.647109 0.000000 0.000000 -0.012206 + 2 H 0.000000 0.000000 2.321798 0.000000 0.000000 0.012206 + 3 H 0.000000 0.000000 -5.968907 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839633916512579 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5584836897 1.47D-04 1.45D-04 30.0 + 2 -1.5584836435 6.35D-07 6.26D-07 30.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558483643472 + One-electron energy = -3.264463123905 + Two-electron energy = 0.880951413275 + Nuclear repulsion energy = 0.825028067158 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5176 + 2 -0.0800 + 3 0.5284 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.176496D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566655 1 H s 2 0.566655 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996004D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.284417D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.062572 1 H s 2 -1.062575 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.236396150737 0.000000000000 0.000000000000 + 0.000000000000 50.236396150737 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.680342 -0.000000 + + 2 2 0 0 -2.040360 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040360 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.624157 -32.916074 49.846348 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.690612 0.000000 0.000000 0.121929 + 2 H 0.000000 0.000000 1.989757 0.000000 0.000000 -0.121929 + 3 H 0.000000 0.000000 -5.680369 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5584836434719416 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4938751781 2.87D-04 2.53D-04 30.0 + 2 -1.4938751448 2.24D-06 1.96D-06 30.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.493875144754 + One-electron energy = -3.045762544651 + Two-electron energy = 0.843423172348 + Nuclear repulsion energy = 0.708464227550 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4457 + 2 -0.0802 + 3 0.3802 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.457107D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592671 1 H s 2 0.592672 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019608D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.802341D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.931243 1 H s 2 -0.931250 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.439263190058 0.000000000000 0.000000000000 + 0.000000000000 50.439263190058 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.643128 -0.000000 + + 2 2 0 0 -2.056638 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056638 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.510947 -32.495047 50.047640 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.889122 0.000000 0.000000 0.165274 + 2 H 0.000000 0.000000 1.754070 0.000000 0.000000 -0.165274 + 3 H 0.000000 0.000000 -5.643192 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4938751447536731 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4317730239 4.09D-04 3.38D-04 30.0 + 2 -1.4317730228 2.65D-06 1.93D-06 30.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.431773022841 + One-electron energy = -2.890168918375 + Two-electron energy = 0.816355168062 + Nuclear repulsion energy = 0.642040727473 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3949 + 2 -0.0803 + 3 0.2882 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.949078D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613628 1 H s 2 0.613630 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034809D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.881627D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862493 1 H s 2 -0.862505 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.899928399844 0.000000000000 0.000000000000 + 0.000000000000 50.899928399844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.619527 -0.000000 + + 2 2 0 0 -2.061270 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061270 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437487 -32.229894 50.504729 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.061617 0.000000 0.000000 0.168400 + 2 H 0.000000 0.000000 1.558037 0.000000 0.000000 -0.168400 + 3 H 0.000000 0.000000 -5.619654 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4317730228405028 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3752468280 5.18D-04 4.09D-04 30.1 + 2 -1.3752468752 3.89D-06 3.50D-06 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.375246875248 + One-electron energy = -2.767450945415 + Two-electron energy = 0.795926974591 + Nuclear repulsion energy = 0.596277095576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3539 + 2 -0.0804 + 3 0.2222 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.539345D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631419 1 H s 2 0.631423 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.044014D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.221606D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818717 1 H s 2 -0.818738 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.467762365065 0.000000000000 0.000000000000 + 0.000000000000 51.467762365065 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.598032 -0.000000 + + 2 2 0 0 -2.058495 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058495 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393590 -31.989968 51.068154 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.223419 0.000000 0.000000 0.157812 + 2 H 0.000000 0.000000 1.374854 0.000000 0.000000 -0.157811 + 3 H 0.000000 0.000000 -5.598273 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3752468752480234 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3249949612 6.29D-04 4.79D-04 30.1 + 2 -1.3249950777 8.42D-06 8.38D-06 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324995077718 + One-electron energy = -2.667718418167 + Two-electron energy = 0.780533430956 + Nuclear repulsion energy = 0.562189909492 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3194 + 2 -0.0805 + 3 0.1724 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.194477D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646626 1 H s 2 0.646635 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048042D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.723823D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788468 1 H s 2 -0.788504 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.119132063796 0.000000000000 0.000000000000 + 0.000000000000 52.119132063796 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.576101 -0.000000 + + 2 2 0 0 -2.050696 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050696 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375561 -31.747082 51.714466 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380074 0.000000 0.000000 0.141562 + 2 H 0.000000 0.000000 1.196472 0.000000 0.000000 -0.141559 + 3 H 0.000000 0.000000 -5.576546 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3249950777183817 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2813475729 7.49D-04 5.52D-04 30.1 + 2 -1.2813477877 7.44D-06 7.43D-06 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281347787682 + One-electron energy = -2.586514723180 + Two-electron energy = 0.769226935444 + Nuclear repulsion energy = 0.535940000054 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2902 + 2 -0.0805 + 3 0.1341 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.901660D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659462 1 H s 2 0.659475 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047434D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999968 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.340696D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766767 1 H s 2 -0.766832 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.840044985300 0.000000000000 0.000000000000 + 0.000000000000 52.840044985300 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000066 5.552572 -0.000000 + + 2 2 0 0 -2.039816 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039816 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380749 -31.489108 52.429782 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.533076 0.000000 0.000000 0.123500 + 2 H 0.000000 0.000000 1.020301 0.000000 0.000000 -0.123494 + 3 H 0.000000 0.000000 -5.553377 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2813477876817922 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2441390920 8.78D-04 6.30D-04 30.2 + 2 -1.2441394411 7.27D-07 5.65D-07 30.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244139441132 + One-electron energy = -2.520825980747 + Two-electron energy = 0.761267906398 + Nuclear repulsion energy = 0.515418633217 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2653 + 2 -0.0804 + 3 0.1042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.653223D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670114 1 H s 2 0.670131 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042704D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.042245D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750875 1 H s 2 -0.750992 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.618445304723 0.000000000000 0.000000000000 + 0.000000000000 53.618445304723 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000101 5.526587 0.000000 + + 2 2 0 0 -2.027478 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027478 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405721 -31.207966 53.202139 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.682830 0.000000 0.000000 0.105700 + 2 H 0.000000 0.000000 0.845182 0.000000 0.000000 -0.105689 + 3 H 0.000000 0.000000 -5.528012 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2441394411319726 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2128366064 1.01D-03 7.20D-04 30.2 + 2 -1.2128371315 1.36D-06 1.05D-06 30.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212837131492 + One-electron energy = -2.468223336182 + Two-electron energy = 0.756069899209 + Nuclear repulsion energy = 0.499316305481 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2443 + 2 -0.0803 + 3 0.0807 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.442919D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678787 1 H s 2 0.678818 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034267D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999908 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.074500D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739101 1 H s 2 -0.739297 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.443698149810 0.000000000000 0.000000000000 + 0.000000000000 54.443698149810 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000103 5.497310 -0.000000 + + 2 2 0 0 -2.014916 -0.649468 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014916 -0.649468 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.446030 -30.896871 54.020984 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.829485 0.000000 0.000000 0.089295 + 2 H 0.000000 0.000000 0.670311 0.000000 0.000000 -0.089275 + 3 H 0.000000 0.000000 -5.499795 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2128371314918618 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1867258727 1.16D-03 8.33D-04 30.2 + 2 -1.1867266189 1.99D-06 1.54D-06 30.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186726618928 + One-electron energy = -2.426691436399 + Two-electron energy = 0.753185226065 + Nuclear repulsion energy = 0.486779591406 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2265 + 2 -0.0802 + 3 0.0621 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.265211D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685710 1 H s 2 0.685765 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022490D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999844 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.210240D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730317 1 H s 2 -0.730643 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.306792407295 0.000000000000 0.000000000000 + 0.000000000000 55.306792407295 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.463850 -0.000000 + + 2 2 0 0 -2.002991 -0.649428 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002991 -0.649428 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497169 -30.549987 54.877377 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.973117 0.000000 0.000000 0.074795 + 2 H 0.000000 0.000000 0.495013 0.000000 0.000000 -0.074760 + 3 H 0.000000 0.000000 -5.468130 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1867266189278625 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1650641384 1.30D-03 9.46D-04 30.3 + 2 -1.1650651521 2.60D-06 2.06D-06 30.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165065152107 + One-electron energy = -2.394599400592 + Two-electron energy = 0.752288223520 + Nuclear repulsion energy = 0.477246024965 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2115 + 2 -0.0801 + 3 0.0472 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.115338D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691107 1 H s 2 0.691203 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007417D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999740 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.717840D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723735 1 H s 2 -0.724276 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.200476862705 0.000000000000 0.000000000000 + 0.000000000000 56.200476862705 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.425202 -0.000000 + + 2 2 0 0 -1.992243 -0.649363 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992243 -0.649363 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554574 -30.162774 55.764123 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.113754 0.000000 0.000000 0.062287 + 2 H 0.000000 0.000000 0.318745 0.000000 0.000000 -0.062227 + 3 H 0.000000 0.000000 -5.432499 0.000000 0.000000 -0.000060 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1650651521065922 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471711611 1.44D-03 1.06D-03 30.3 + 2 -1.1471725902 3.26D-06 2.70D-06 30.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147172590198 + One-electron energy = -2.370686894986 + Two-electron energy = 0.753161406267 + Nuclear repulsion energy = 0.470352898521 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1989 + 2 -0.0799 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989427D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695188 1 H s 2 0.695354 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988622D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999566 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.516352D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718772 1 H s 2 -0.719667 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.118536493413 0.000000000000 0.000000000000 + 0.000000000000 57.118536493413 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000097 5.380114 -0.000000 + + 2 2 0 0 -1.982964 -0.649258 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982964 -0.649258 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614195 -29.732186 56.675054 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.251331 0.000000 0.000000 0.051642 + 2 H 0.000000 0.000000 0.141132 0.000000 0.000000 -0.051542 + 3 H 0.000000 0.000000 -5.392463 0.000000 0.000000 -0.000101 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471725901978731 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1324665069 1.59D-03 1.16D-03 30.4 + 2 -1.1324683054 4.38D-06 3.70D-06 30.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132468305393 + One-electron energy = -2.354045721004 + Two-electron energy = 0.755690709289 + Nuclear repulsion energy = 0.465886706322 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1885 + 2 -0.0796 + 3 0.0255 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.884518D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698134 1 H s 2 0.698415 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964962D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999278 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.548857D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714969 1 H s 2 -0.716446 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.053561210147 0.000000000000 0.000000000000 + 0.000000000000 58.053561210147 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000274 5.326838 -0.000000 + + 2 2 0 0 -1.975273 -0.649092 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975273 -0.649092 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672861 -29.256694 57.602819 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.385558 0.000000 0.000000 0.042670 + 2 H 0.000000 0.000000 -0.037927 0.000000 0.000000 -0.042501 + 3 H 0.000000 0.000000 -5.347630 0.000000 0.000000 -0.000169 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1324683053927829 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1204653572 1.74D-03 1.27D-03 30.4 + 2 -1.1204676181 5.64D-06 5.05D-06 30.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120467618146 + One-electron energy = -2.344078179456 + Two-electron energy = 0.759861987719 + Nuclear repulsion energy = 0.463748573590 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1799 + 2 -0.0793 + 3 0.0178 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.798513D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700075 1 H s 2 0.700550 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934451D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998797 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.777545D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711933 1 H s 2 -0.714370 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.994389998943 0.000000000000 0.000000000000 + 0.000000000000 58.994389998943 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000488 5.262737 0.000000 + + 2 2 0 0 -1.969176 -0.648836 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969176 -0.648836 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728538 -28.736700 58.536343 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.515781 0.000000 0.000000 0.035194 + 2 H 0.000000 0.000000 -0.218148 0.000000 0.000000 -0.034909 + 3 H 0.000000 0.000000 -5.297633 0.000000 0.000000 -0.000285 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1204676181460860 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1108398963 1.96D-03 1.43D-03 30.4 + 2 -1.1108429356 8.20D-06 7.69D-06 30.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110842935648 + One-electron energy = -2.341315021793 + Two-electron energy = 0.766134952149 + Nuclear repulsion energy = 0.464337133996 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1731 + 2 -0.0789 + 3 0.0119 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.730938D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701038 1 H s 2 0.701852 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893595D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997965 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.188864D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713346 2 H s 1 0.709275 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.828785601835 0.000000000000 0.000000000000 + 0.000000000000 59.828785601835 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000618 5.177972 0.000000 + + 2 2 0 0 -1.964671 -0.648436 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964671 -0.648436 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780281 -28.123845 59.364260 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.637092 0.000000 0.000000 0.029105 + 2 H 0.000000 0.000000 -0.399966 0.000000 0.000000 -0.028609 + 3 H 0.000000 0.000000 -5.237126 0.000000 0.000000 -0.000496 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1108429356475418 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1030722064 2.19D-03 1.57D-03 30.5 + 2 -1.1030762391 1.16D-05 1.14D-05 30.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103076239062 + One-electron energy = -2.344740715390 + Two-electron energy = 0.774383781717 + Nuclear repulsion energy = 0.467280694612 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1680 + 2 -0.0784 + 3 0.0077 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.680233D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700989 1 H s 2 0.702403 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.837986D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996517 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.667079D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713345 2 H s 1 0.706525 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.656021257998 0.000000000000 0.000000000000 + 0.000000000000 60.656021257998 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000396 5.070540 0.000000 + + 2 2 0 0 -1.961610 -0.647838 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961610 -0.647838 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829621 -27.486195 60.185073 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.753613 0.000000 0.000000 0.024139 + 2 H 0.000000 0.000000 -0.582360 0.000000 0.000000 -0.023248 + 3 H 0.000000 0.000000 -5.171254 0.000000 0.000000 -0.000891 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1030762390615039 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0969792250 2.52D-03 1.79D-03 30.5 + 2 -1.0969851023 1.39D-05 9.86D-06 30.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096985102334 + One-electron energy = -2.355329251947 + Two-electron energy = 0.785303184965 + Nuclear repulsion energy = 0.473040964648 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0776 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648926D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699569 1 H s 2 0.702115 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762182D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993856 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.417644D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714602 2 H s 1 0.703016 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.390154438021 0.000000000000 0.000000000000 + 0.000000000000 61.390154438021 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000807 4.921674 0.000000 + + 2 2 0 0 -1.960082 -0.646957 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960082 -0.646957 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878500 -26.812479 60.913506 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.861309 0.000000 0.000000 0.020170 + 2 H 0.000000 0.000000 -0.764887 0.000000 0.000000 -0.018484 + 3 H 0.000000 0.000000 -5.096422 0.000000 0.000000 -0.001686 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0969851023337329 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0924750832 2.95D-03 2.10D-03 30.5 + 2 -1.0924846131 3.54D-05 2.97D-05 30.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092484613053 + One-electron energy = -2.374439094989 + Two-electron energy = 0.799890696290 + Nuclear repulsion energy = 0.482063785646 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1644 + 2 -0.0766 + 3 0.0060 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.643571D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700698 2 H s 1 0.695790 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.664254D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988523 3 H s 1 -0.171756 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.966384D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717691 2 H s 1 0.697419 1 H s + 3 0.150886 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.978130711338 0.000000000000 0.000000000000 + 0.000000000000 61.978130711338 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004569 4.695138 0.000000 + + 2 2 0 0 -1.960445 -0.645710 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960445 -0.645710 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929742 -26.141703 61.496917 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.957529 0.000000 0.000000 0.017021 + 2 H 0.000000 0.000000 -0.946686 0.000000 0.000000 -0.013564 + 3 H 0.000000 0.000000 -5.010843 0.000000 0.000000 -0.003457 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0924846130532178 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0900230918 3.76D-03 2.73D-03 30.6 + 2 -1.0900471860 1.86D-04 1.33D-04 30.6 + 3 -1.0900472418 3.63D-06 2.88D-06 30.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090047241779 + One-electron energy = -2.406843317021 + Two-electron energy = 0.821194085646 + Nuclear repulsion energy = 0.495601989596 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1689 + 2 -0.0756 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.689145D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697115 2 H s 1 0.685731 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.556269D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.974976 3 H s 1 -0.244833 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.217760D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724220 2 H s 1 0.685448 1 H s + 3 0.213051 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.207982529973 0.000000000000 0.000000000000 + 0.000000000000 62.207982529973 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013843 4.262883 0.000000 + + 2 2 0 0 -1.964395 -0.644052 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964395 -0.644052 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979474 -25.574230 61.724985 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.031921 0.000000 0.000000 0.014531 + 2 H 0.000000 0.000000 -1.125340 0.000000 0.000000 -0.006108 + 3 H 0.000000 0.000000 -4.906580 0.000000 0.000000 -0.008422 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0900472417791316 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2854577837 1.97D-04 1.48D-04 30.6 + 2 -1.2854578036 1.96D-06 1.96D-06 30.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285457803608 + One-electron energy = -2.550101971186 + Two-electron energy = 0.748405974890 + Nuclear repulsion energy = 0.516238192689 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2929 + 2 -0.0802 + 3 0.1375 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.928966D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658289 2 H s 3 0.658286 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020236D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.374737D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768695 2 H s 3 -0.768685 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.406565507122 0.000000000000 0.000000000000 + 0.000000000000 61.406565507122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.048299 0.000000 + + 2 2 0 0 -2.040987 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040987 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379449 -37.233115 60.929790 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.048447 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.284364 0.000000 0.000000 0.125340 + 3 H 0.000000 0.000000 -4.764083 0.000000 0.000000 -0.125342 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2854578036079030 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3346283253 2.05D-04 1.57D-04 30.7 + 2 -1.3346283452 7.86D-07 7.22D-07 30.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.334628345235 + One-electron energy = -2.644267788163 + Two-electron energy = 0.762416348579 + Nuclear repulsion energy = 0.547223094349 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3260 + 2 -0.0802 + 3 0.1814 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.259660D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643758 2 H s 3 0.643757 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020467D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.813803D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.793798 2 H s 3 -0.793792 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.569891357695 0.000000000000 0.000000000000 + 0.000000000000 60.569891357695 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.068624 0.000000 + + 2 2 0 0 -2.052569 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052569 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377436 -37.478570 60.099612 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.068701 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.476159 0.000000 0.000000 0.145086 + 3 H 0.000000 0.000000 -4.592542 0.000000 0.000000 -0.145087 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3346283452352616 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3965303771 1.85D-04 1.46D-04 30.7 + 2 -1.3965303918 8.07D-07 5.77D-07 30.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.396530391757 + One-electron energy = -2.772007208974 + Two-electron energy = 0.783277293448 + Nuclear repulsion energy = 0.592199523770 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3690 + 2 -0.0802 + 3 0.2455 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.689966D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624825 2 H s 3 0.624824 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015875D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.455379D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833749 2 H s 3 -0.833746 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.730178526757 0.000000000000 0.000000000000 + 0.000000000000 59.730178526757 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.087017 0.000000 + + 2 2 0 0 -2.060283 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060283 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407556 -37.701698 59.266419 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087054 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.685572 0.000000 0.000000 0.162912 + 3 H 0.000000 0.000000 -4.401482 0.000000 0.000000 -0.162912 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3965303917570808 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4628091553 2.69D-05 2.49D-05 30.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462809155335 + One-electron energy = -2.926846457052 + Two-electron energy = 0.810542760976 + Nuclear repulsion energy = 0.653494540740 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.191965D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603409 2 H s 3 0.603409 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006599D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.308016D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893171 2 H s 3 -0.893170 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.796420991898 0.000000000000 0.000000000000 + 0.000000000000 58.796420991898 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.090866 0.000000 + + 2 2 0 0 -2.060019 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060019 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470942 -37.748357 58.339911 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090883 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.885351 0.000000 0.000000 0.169355 + 3 H 0.000000 0.000000 -4.205532 0.000000 0.000000 -0.169355 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4628091553350062 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5261900832 7.27D-05 7.07D-05 30.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526190083204 + One-electron energy = -3.108413063323 + Two-electron energy = 0.843291827512 + Nuclear repulsion energy = 0.738931152607 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4773 + 2 -0.0799 + 3 0.4428 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.772981D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580623 2 H s 3 0.580623 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993075D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.428105D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.983551 2 H s 3 -0.983551 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.876769650218 0.000000000000 0.000000000000 + 0.000000000000 57.876769650218 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.086009 0.000000 + + 2 2 0 0 -2.050463 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050463 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560969 -37.689119 57.427400 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086018 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.076576 0.000000 0.000000 0.152702 + 3 H 0.000000 0.000000 -4.009441 0.000000 0.000000 -0.152702 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5261900832035045 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5783652015 4.24D-06 4.14D-06 30.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578365201493 + One-electron energy = -3.353922596903 + Two-electron energy = 0.886251189062 + Nuclear repulsion energy = 0.889306206348 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5572 + 2 -0.0797 + 3 0.6190 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.571845D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554653 2 H s 3 0.554653 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974856D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.190115D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.155125 2 H s 3 -1.155124 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.376116358535 0.000000000000 0.000000000000 + 0.000000000000 56.376116358535 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.045119 0.000000 + + 2 2 0 0 -2.029270 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029270 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.681941 -37.193035 55.938398 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.045124 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.273191 0.000000 0.000000 0.069287 + 3 H 0.000000 0.000000 -3.771933 0.000000 0.000000 -0.069287 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5783652014929188 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840831108 8.75D-05 8.56D-05 30.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083110804 + One-electron energy = -3.425741208760 + Two-electron energy = 0.890097618824 + Nuclear repulsion energy = 0.951560479132 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5893 + 2 -0.0796 + 3 0.6983 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.893107D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546086 2 H s 3 0.546086 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962164D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.983235D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.243546 2 H s 3 -1.243546 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.014281159445 0.000000000000 0.000000000000 + 0.000000000000 62.014281159445 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.357232 0.000000 + + 2 2 0 0 -2.020017 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020017 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724509 -41.063927 61.532787 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357233 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503642 0.000000 0.000000 0.002293 + 3 H 0.000000 0.000000 -3.853590 0.000000 0.000000 -0.002293 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840831108038658 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840856318 3.32D-05 2.75D-05 30.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085631848 + One-electron energy = -3.405097550343 + Two-electron energy = 0.879505359412 + Nuclear repulsion energy = 0.941506559083 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5896 + 2 -0.0796 + 3 0.6991 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896062D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546012 2 H s 3 0.546012 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957154D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.990790D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.244423 2 H s 3 -1.244423 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.703691011717 0.000000000000 0.000000000000 + 0.000000000000 68.703691011717 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.696310 -0.000000 + + 2 2 0 0 -2.019932 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019932 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724882 -45.490090 68.170259 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.696310 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.673837 0.000000 0.000000 0.001549 + 3 H 0.000000 0.000000 -4.022472 0.000000 0.000000 -0.001549 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840856318477794 + neb: sum0a,sum0b,sum0,sum0_old= 9.0772875082817707E-003 9.0418586272820126E-003 9.0418586272820126E-003 9.0772875082817707E-003 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.1259727929950401E-002 + + neb: Path Energy # 20 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840861808421853 + neb: 3 -1.5840868052588395 + neb: 4 -1.5839633916512579 + neb: 5 -1.5584836434719416 + neb: 6 -1.4938751447536731 + neb: 7 -1.4317730228405028 + neb: 8 -1.3752468752480234 + neb: 9 -1.3249950777183817 + neb: 10 -1.2813477876817922 + neb: 11 -1.2441394411319726 + neb: 12 -1.2128371314918618 + neb: 13 -1.1867266189278625 + neb: 14 -1.1650651521065922 + neb: 15 -1.1471725901978731 + neb: 16 -1.1324683053927829 + neb: 17 -1.1204676181460860 + neb: 18 -1.1108429356475418 + neb: 19 -1.1030762390615039 + neb: 20 -1.0969851023337329 + neb: 21 -1.0924846130532178 + neb: 22 -1.0900472417791316 + neb: 23 -1.2854578036079030 + neb: 24 -1.3346283452352616 + neb: 25 -1.3965303917570808 + neb: 26 -1.4628091553350062 + neb: 27 -1.5261900832035045 + neb: 28 -1.5783652014929188 + neb: 29 -1.5840831108038658 + neb: 30 -1.5840856318477794 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584086 +H 0.000000 0.000000 2.124690 +H 0.000000 0.000000 1.411225 +H 0.000000 0.000000 -3.535915 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.023091 +H 0.000000 0.000000 1.309904 +H 0.000000 0.000000 -3.332995 + 3 +energy= -1.583963 +H 0.000000 0.000000 1.929966 +H 0.000000 0.000000 1.228642 +H 0.000000 0.000000 -3.158608 + 3 +energy= -1.558484 +H 0.000000 0.000000 1.952987 +H 0.000000 0.000000 1.052934 +H 0.000000 0.000000 -3.005921 + 3 +energy= -1.493875 +H 0.000000 0.000000 2.058034 +H 0.000000 0.000000 0.928213 +H 0.000000 0.000000 -2.986247 + 3 +energy= -1.431773 +H 0.000000 0.000000 2.149314 +H 0.000000 0.000000 0.824477 +H 0.000000 0.000000 -2.973792 + 3 +energy= -1.375247 +H 0.000000 0.000000 2.234936 +H 0.000000 0.000000 0.727541 +H 0.000000 0.000000 -2.962477 + 3 +energy= -1.324995 +H 0.000000 0.000000 2.317835 +H 0.000000 0.000000 0.633145 +H 0.000000 0.000000 -2.950980 + 3 +energy= -1.281348 +H 0.000000 0.000000 2.398799 +H 0.000000 0.000000 0.539920 +H 0.000000 0.000000 -2.938719 + 3 +energy= -1.244139 +H 0.000000 0.000000 2.478046 +H 0.000000 0.000000 0.447251 +H 0.000000 0.000000 -2.925297 + 3 +energy= -1.212837 +H 0.000000 0.000000 2.555652 +H 0.000000 0.000000 0.354713 +H 0.000000 0.000000 -2.910365 + 3 +energy= -1.186727 +H 0.000000 0.000000 2.631659 +H 0.000000 0.000000 0.261949 +H 0.000000 0.000000 -2.893609 + 3 +energy= -1.165065 +H 0.000000 0.000000 2.706081 +H 0.000000 0.000000 0.168673 +H 0.000000 0.000000 -2.874754 + 3 +energy= -1.147173 +H 0.000000 0.000000 2.778884 +H 0.000000 0.000000 0.074684 +H 0.000000 0.000000 -2.853567 + 3 +energy= -1.132468 +H 0.000000 0.000000 2.849913 +H 0.000000 0.000000 -0.020070 +H 0.000000 0.000000 -2.829843 + 3 +energy= -1.120468 +H 0.000000 0.000000 2.918824 +H 0.000000 0.000000 -0.115439 +H 0.000000 0.000000 -2.803385 + 3 +energy= -1.110843 +H 0.000000 0.000000 2.983019 +H 0.000000 0.000000 -0.211653 +H 0.000000 0.000000 -2.771366 + 3 +energy= -1.103076 +H 0.000000 0.000000 3.044680 +H 0.000000 0.000000 -0.308171 +H 0.000000 0.000000 -2.736508 + 3 +energy= -1.096985 +H 0.000000 0.000000 3.101670 +H 0.000000 0.000000 -0.404760 +H 0.000000 0.000000 -2.696909 + 3 +energy= -1.092485 +H 0.000000 0.000000 3.152587 +H 0.000000 0.000000 -0.500965 +H 0.000000 0.000000 -2.651623 + 3 +energy= -1.090047 +H 0.000000 0.000000 3.191954 +H 0.000000 0.000000 -0.595504 +H 0.000000 0.000000 -2.596449 + 3 +energy= -1.285458 +H 0.000000 0.000000 3.200699 +H 0.000000 0.000000 -0.679656 +H 0.000000 0.000000 -2.521043 + 3 +energy= -1.334628 +H 0.000000 0.000000 3.211417 +H 0.000000 0.000000 -0.781149 +H 0.000000 0.000000 -2.430267 + 3 +energy= -1.396530 +H 0.000000 0.000000 3.221129 +H 0.000000 0.000000 -0.891966 +H 0.000000 0.000000 -2.329163 + 3 +energy= -1.462809 +H 0.000000 0.000000 3.223155 +H 0.000000 0.000000 -0.997685 +H 0.000000 0.000000 -2.225471 + 3 +energy= -1.526190 +H 0.000000 0.000000 3.220581 +H 0.000000 0.000000 -1.098876 +H 0.000000 0.000000 -2.121704 + 3 +energy= -1.578365 +H 0.000000 0.000000 3.198941 +H 0.000000 0.000000 -1.202920 +H 0.000000 0.000000 -1.996020 + 3 +energy= -1.584083 +H 0.000000 0.000000 3.364101 +H 0.000000 0.000000 -1.324870 +H 0.000000 0.000000 -2.039231 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.543533 +H 0.000000 0.000000 -1.414933 +H 0.000000 0.000000 -2.128600 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 20 -1.389775 -1.147173 -1.584087 -1.090047 0.02126 0.00569 0.00029 0.00006 30.9 + ok + + it,converged= 20 F + neb: iteration # 21 + neb: using fixed point + neb: ||,= 3.0673770393347633E-003 9.0418586272820126E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840863282 3.16D-05 3.00D-05 31.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086328241 + One-electron energy = -3.406278688814 + Two-electron energy = 0.879983773507 + Nuclear repulsion energy = 0.942208587065 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0796 + 3 0.6994 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.897175D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545984 1 H s 2 0.545984 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957325D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.993638D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244753 1 H s 2 -1.244753 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.414511671815 0.000000000000 0.000000000000 + 0.000000000000 68.414511671815 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.682044 -0.000000 + + 2 2 0 0 -2.019900 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019900 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725022 -45.299245 67.883325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.015093 0.000000 0.000000 0.001268 + 2 H 0.000000 0.000000 2.666952 0.000000 0.000000 -0.001268 + 3 H 0.000000 0.000000 -6.682045 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840863282412236 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840868910 3.40D-05 3.01D-05 31.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086891039 + One-electron energy = -3.431184734829 + Two-electron energy = 0.892296078261 + Nuclear repulsion energy = 0.954801765529 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5898 + 2 -0.0796 + 3 0.6997 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.898297D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545956 1 H s 2 0.545956 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963038D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.996514D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245087 1 H s 2 -1.245087 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.891685386457 0.000000000000 0.000000000000 + 0.000000000000 60.891685386457 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.298720 -0.000000 + + 2 2 0 0 -2.019868 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019868 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725161 -40.323412 60.418907 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.823182 0.000000 0.000000 0.000985 + 2 H 0.000000 0.000000 2.475539 0.000000 0.000000 -0.000985 + 3 H 0.000000 0.000000 -6.298721 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840868910392132 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839746490 6.04D-05 5.71D-05 31.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583974648974 + One-electron energy = -3.468823999012 + Two-electron energy = 0.906242842229 + Nuclear repulsion energy = 0.978606507810 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5947 + 2 -0.0797 + 3 0.7121 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.946769D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544752 1 H s 2 0.544752 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968178D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.121293D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.259667 1 H s 2 -1.259668 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.750168096746 0.000000000000 0.000000000000 + 0.000000000000 54.750168096746 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.969116 -0.000000 + + 2 2 0 0 -2.018476 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018476 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731197 -36.279912 54.325074 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.647688 0.000000 0.000000 -0.011628 + 2 H 0.000000 0.000000 2.321433 0.000000 0.000000 0.011628 + 3 H 0.000000 0.000000 -5.969120 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839746489740496 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5586278420 1.65D-06 1.62D-06 31.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558627842022 + One-electron energy = -3.265206506596 + Two-electron energy = 0.881104457917 + Nuclear repulsion energy = 0.825474206657 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5179 + 2 -0.0800 + 3 0.5289 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.178683D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566584 1 H s 2 0.566584 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995978D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.289239D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.063041 1 H s 2 -1.063044 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.218179704968 0.000000000000 0.000000000000 + 0.000000000000 50.218179704968 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.679400 -0.000000 + + 2 2 0 0 -2.040301 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040301 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.624491 -32.905365 49.828273 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.689549 0.000000 0.000000 0.121708 + 2 H 0.000000 0.000000 1.989878 0.000000 0.000000 -0.121708 + 3 H 0.000000 0.000000 -5.679427 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5586278420217885 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4939642170 3.72D-06 3.67D-06 31.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.493964217036 + One-electron energy = -3.046101851005 + Two-electron energy = 0.843512323587 + Nuclear repulsion energy = 0.708625310382 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4458 + 2 -0.0802 + 3 0.3804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.457910D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592640 1 H s 2 0.592640 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019641D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.803883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.931366 1 H s 2 -0.931373 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.420682488423 0.000000000000 0.000000000000 + 0.000000000000 50.420682488423 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.642107 -0.000000 + + 2 2 0 0 -2.056625 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056625 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.511072 -32.483523 50.029204 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.888342 0.000000 0.000000 0.165253 + 2 H 0.000000 0.000000 1.753829 0.000000 0.000000 -0.165253 + 3 H 0.000000 0.000000 -5.642170 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4939642170358345 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4318253347 4.99D-06 4.79D-06 31.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.431825334725 + One-electron energy = -2.890382569345 + Two-electron energy = 0.816422130830 + Nuclear repulsion energy = 0.642135103790 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3949 + 2 -0.0803 + 3 0.2882 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.949474D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613611 1 H s 2 0.613613 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034865D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.882302D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862540 1 H s 2 -0.862552 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.881740310601 0.000000000000 0.000000000000 + 0.000000000000 50.881740310601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.618502 -0.000000 + + 2 2 0 0 -2.061270 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061270 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437538 -32.218381 50.486682 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.060950 0.000000 0.000000 0.168405 + 2 H 0.000000 0.000000 1.557680 0.000000 0.000000 -0.168405 + 3 H 0.000000 0.000000 -5.618630 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4318253347245673 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3752856843 6.63D-06 5.25D-06 31.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.375285684291 + One-electron energy = -2.767625094844 + Two-electron energy = 0.795986561066 + Nuclear repulsion energy = 0.596352849487 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3540 + 2 -0.0804 + 3 0.2222 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.539616D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631407 1 H s 2 0.631411 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.044080D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.222019D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818743 1 H s 2 -0.818764 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.450005569666 0.000000000000 0.000000000000 + 0.000000000000 51.450005569666 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.597024 -0.000000 + + 2 2 0 0 -2.058499 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058499 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393612 -31.978688 51.050535 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.222793 0.000000 0.000000 0.157822 + 2 H 0.000000 0.000000 1.374473 0.000000 0.000000 -0.157821 + 3 H 0.000000 0.000000 -5.597266 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3752856842907657 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3250284032 1.06D-05 8.42D-06 31.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.325028403187 + One-electron energy = -2.667876671556 + Two-electron energy = 0.780589681582 + Nuclear repulsion energy = 0.562258586787 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3195 + 2 -0.0805 + 3 0.1724 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.194702D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646616 1 H s 2 0.646625 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048113D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.724132D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788486 1 H s 2 -0.788522 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.101856565303 0.000000000000 0.000000000000 + 0.000000000000 52.101856565303 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.575120 -0.000000 + + 2 2 0 0 -2.050702 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050702 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375566 -31.736153 51.697325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.379467 0.000000 0.000000 0.141574 + 2 H 0.000000 0.000000 1.196099 0.000000 0.000000 -0.141572 + 3 H 0.000000 0.000000 -5.575566 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3250284031873711 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2813775903 1.08D-05 7.49D-06 31.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281377590302 + One-electron energy = -2.586663142350 + Two-electron energy = 0.769280875809 + Nuclear repulsion energy = 0.536004676239 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2902 + 2 -0.0805 + 3 0.1341 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.901859D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659453 1 H s 2 0.659466 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047505D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999968 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.340946D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766780 1 H s 2 -0.766845 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.823315548848 0.000000000000 0.000000000000 + 0.000000000000 52.823315548848 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000066 5.551626 -0.000000 + + 2 2 0 0 -2.039825 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039825 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380738 -31.478606 52.413182 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.532482 0.000000 0.000000 0.123513 + 2 H 0.000000 0.000000 1.019949 0.000000 0.000000 -0.123508 + 3 H 0.000000 0.000000 -5.552431 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2813775903019327 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2441661493 9.35D-06 7.02D-06 31.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244166149280 + One-electron energy = -2.520966328398 + Two-electron energy = 0.761319841983 + Nuclear repulsion energy = 0.515480337135 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2653 + 2 -0.0804 + 3 0.1042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.653403D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670106 1 H s 2 0.670123 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042772D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.042453D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750886 1 H s 2 -0.751003 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.602329986341 0.000000000000 0.000000000000 + 0.000000000000 53.602329986341 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000101 5.525680 0.000000 + + 2 2 0 0 -2.027488 -0.649492 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027488 -0.649492 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405696 -31.197952 53.186148 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.682251 0.000000 0.000000 0.105713 + 2 H 0.000000 0.000000 0.844855 0.000000 0.000000 -0.105703 + 3 H 0.000000 0.000000 -5.527106 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2441661492801388 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2128608780 1.09D-05 8.68D-06 31.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212860878027 + One-electron energy = -2.468356209622 + Two-electron energy = 0.756119914239 + Nuclear repulsion energy = 0.499375417356 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2443 + 2 -0.0803 + 3 0.0808 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.443080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678781 1 H s 2 0.678811 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034329D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999908 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.076261D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739109 1 H s 2 -0.739305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.428269565837 0.000000000000 0.000000000000 + 0.000000000000 54.428269565837 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000104 5.496447 -0.000000 + + 2 2 0 0 -2.014927 -0.649468 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014927 -0.649468 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.445993 -30.887402 54.005675 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.828922 0.000000 0.000000 0.089308 + 2 H 0.000000 0.000000 0.670012 0.000000 0.000000 -0.089288 + 3 H 0.000000 0.000000 -5.498934 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2128608780271044 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1867475045 1.27D-05 1.04D-05 31.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186747504549 + One-electron energy = -2.426816994798 + Two-electron energy = 0.753233296537 + Nuclear repulsion energy = 0.486836193712 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2265 + 2 -0.0802 + 3 0.0621 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.265356D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685704 1 H s 2 0.685759 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022542D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999844 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.211743D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730323 1 H s 2 -0.730650 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.292128092246 0.000000000000 0.000000000000 + 0.000000000000 55.292128092246 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.463037 -0.000000 + + 2 2 0 0 -2.003001 -0.649428 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003001 -0.649428 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497124 -30.541119 54.862826 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.972573 0.000000 0.000000 0.074806 + 2 H 0.000000 0.000000 0.494746 0.000000 0.000000 -0.074772 + 3 H 0.000000 0.000000 -5.467319 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1867475045489466 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1650833185 1.45D-05 1.21D-05 31.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165083318513 + One-electron energy = -2.394717689000 + Two-electron energy = 0.752334291792 + Nuclear repulsion energy = 0.477300078695 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2115 + 2 -0.0801 + 3 0.0472 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.115468D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691102 1 H s 2 0.691198 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007456D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999740 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.719134D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723740 1 H s 2 -0.724282 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.186645856678 0.000000000000 0.000000000000 + 0.000000000000 56.186645856678 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.424442 -0.000000 + + 2 2 0 0 -1.992252 -0.649362 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992252 -0.649362 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554524 -30.154557 55.750399 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.113231 0.000000 0.000000 0.062298 + 2 H 0.000000 0.000000 0.318511 0.000000 0.000000 -0.062238 + 3 H 0.000000 0.000000 -5.431742 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1650833185132701 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471881992 1.64D-05 1.40D-05 31.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147188199237 + One-electron energy = -2.370798171333 + Two-electron energy = 0.753205561516 + Nuclear repulsion energy = 0.470404410580 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1990 + 2 -0.0799 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989542D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695185 1 H s 2 0.695350 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988635D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999566 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.517478D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718776 1 H s 2 -0.719671 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.105571562434 0.000000000000 0.000000000000 + 0.000000000000 57.105571562434 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000096 5.379408 -0.000000 + + 2 2 0 0 -1.982972 -0.649257 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982972 -0.649257 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614145 -29.724645 56.662190 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.250831 0.000000 0.000000 0.051652 + 2 H 0.000000 0.000000 0.140932 0.000000 0.000000 -0.051551 + 3 H 0.000000 0.000000 -5.391763 0.000000 0.000000 -0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471881992366129 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1324818252 1.86D-05 1.60D-05 31.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132481825241 + One-electron energy = -2.354150557749 + Two-electron energy = 0.755732925386 + Nuclear repulsion energy = 0.465935807122 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1885 + 2 -0.0796 + 3 0.0255 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.884623D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698131 1 H s 2 0.698412 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964957D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999278 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.549867D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714971 1 H s 2 -0.716449 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.041439101558 0.000000000000 0.000000000000 + 0.000000000000 58.041439101558 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000273 5.326187 -0.000000 + + 2 2 0 0 -1.975280 -0.649091 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975280 -0.649091 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672814 -29.249826 57.590791 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.385079 0.000000 0.000000 0.042678 + 2 H 0.000000 0.000000 -0.038092 0.000000 0.000000 -0.042510 + 3 H 0.000000 0.000000 -5.346987 0.000000 0.000000 -0.000168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1324818252411024 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1204795164 2.13D-05 1.86D-05 31.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120479516384 + One-electron energy = -2.344177810799 + Two-electron energy = 0.759902586602 + Nuclear repulsion energy = 0.463795707813 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1799 + 2 -0.0793 + 3 0.0178 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.798609D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700072 1 H s 2 0.700547 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934423D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998797 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.778488D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711934 1 H s 2 -0.714373 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.982982055244 0.000000000000 0.000000000000 + 0.000000000000 58.982982055244 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000486 5.262134 0.000000 + + 2 2 0 0 -1.969182 -0.648835 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969182 -0.648835 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728496 -28.730447 58.525024 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.515319 0.000000 0.000000 0.035201 + 2 H 0.000000 0.000000 -0.218278 0.000000 0.000000 -0.034916 + 3 H 0.000000 0.000000 -5.297040 0.000000 0.000000 -0.000285 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1204795163844996 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1108536753 2.58D-05 2.30D-05 31.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110853675270 + One-electron energy = -2.341412536104 + Two-electron energy = 0.766175166557 + Nuclear repulsion energy = 0.464383694276 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1731 + 2 -0.0789 + 3 0.0119 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.731030D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701036 1 H s 2 0.701850 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893537D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997965 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.189794D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713350 2 H s 1 0.709276 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.817770155945 0.000000000000 0.000000000000 + 0.000000000000 59.817770155945 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000615 5.177398 0.000000 + + 2 2 0 0 -1.964676 -0.648434 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964676 -0.648434 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780247 -28.118034 59.353330 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.636634 0.000000 0.000000 0.029112 + 2 H 0.000000 0.000000 -0.400066 0.000000 0.000000 -0.028616 + 3 H 0.000000 0.000000 -5.236567 0.000000 0.000000 -0.000495 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1108536752704408 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1030861560 3.17D-05 2.84D-05 31.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103086156003 + One-electron energy = -2.344836028518 + Two-electron energy = 0.774423345654 + Nuclear repulsion energy = 0.467326526862 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1680 + 2 -0.0784 + 3 0.0077 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.680325D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700987 1 H s 2 0.702401 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.837895D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996517 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.676670D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713349 2 H s 1 0.706525 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.645376342597 0.000000000000 0.000000000000 + 0.000000000000 60.645376342597 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000392 5.069997 0.000000 + + 2 2 0 0 -1.961614 -0.647836 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961614 -0.647836 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829598 -27.480847 60.174511 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.753158 0.000000 0.000000 0.024145 + 2 H 0.000000 0.000000 -0.582426 0.000000 0.000000 -0.023255 + 3 H 0.000000 0.000000 -5.170732 0.000000 0.000000 -0.000890 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1030861560025995 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0969951169 4.11D-05 2.92D-05 31.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096995116915 + One-electron energy = -2.355426767735 + Two-electron energy = 0.785343588360 + Nuclear repulsion energy = 0.473088062460 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0776 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.649026D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699567 1 H s 2 0.702112 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762049D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993856 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.428551D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714608 2 H s 1 0.703015 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.379311792388 0.000000000000 0.000000000000 + 0.000000000000 61.379311792388 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000814 4.921137 0.000000 + + 2 2 0 0 -1.960086 -0.646955 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960086 -0.646955 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878487 -26.807371 60.902748 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.860829 0.000000 0.000000 0.020176 + 2 H 0.000000 0.000000 -0.764915 0.000000 0.000000 -0.018490 + 3 H 0.000000 0.000000 -5.095914 0.000000 0.000000 -0.001686 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0969951169146834 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0924956186 6.71D-05 5.22D-05 31.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092495618599 + One-electron energy = -2.374542028282 + Two-electron energy = 0.799932854760 + Nuclear repulsion energy = 0.482113554924 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1644 + 2 -0.0766 + 3 0.0060 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.643688D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700695 2 H s 1 0.695787 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.664071D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988522 3 H s 1 -0.171776 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.979742D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717697 2 H s 1 0.697417 1 H s + 3 0.150915 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.966613471949 0.000000000000 0.000000000000 + 0.000000000000 61.966613471949 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004580 4.694592 0.000000 + + 2 2 0 0 -1.960449 -0.645707 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960449 -0.645707 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929741 -26.136686 61.485490 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.957001 0.000000 0.000000 0.017027 + 2 H 0.000000 0.000000 -0.946667 0.000000 0.000000 -0.013570 + 3 H 0.000000 0.000000 -5.010334 0.000000 0.000000 -0.003457 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0924956185989276 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0900616843 4.07D-05 3.18D-05 31.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090061684254 + One-electron energy = -2.406959853768 + Two-electron energy = 0.821240227458 + Nuclear repulsion energy = 0.495657942056 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1689 + 2 -0.0756 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.689300D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697111 2 H s 1 0.685727 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.556037D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.974974 3 H s 1 -0.244855 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.219603D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724230 2 H s 1 0.685444 1 H s + 3 0.213085 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.194608807076 0.000000000000 0.000000000000 + 0.000000000000 62.194608807076 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013860 4.262298 0.000000 + + 2 2 0 0 -1.964399 -0.644049 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964399 -0.644049 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979483 -25.568919 61.711715 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.031282 0.000000 0.000000 0.014537 + 2 H 0.000000 0.000000 -1.125248 0.000000 0.000000 -0.006114 + 3 H 0.000000 0.000000 -4.906034 0.000000 0.000000 -0.008423 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0900616842537612 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2855106198 2.86D-06 1.96D-06 31.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285510619840 + One-electron energy = -2.550256117654 + Two-electron energy = 0.748447575099 + Nuclear repulsion energy = 0.516297922715 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2929 + 2 -0.0802 + 3 0.1375 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.929319D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658274 2 H s 3 0.658271 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020271D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.375182D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768720 2 H s 3 -0.768710 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.392945690772 0.000000000000 0.000000000000 + 0.000000000000 61.392945690772 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.047635 0.000000 + + 2 2 0 0 -2.041002 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041002 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379432 -37.225083 60.916276 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.047783 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.284243 0.000000 0.000000 0.125364 + 3 H 0.000000 0.000000 -4.763540 0.000000 0.000000 -0.125366 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2855106198401525 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3346742972 2.38D-06 1.92D-06 31.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.334674297174 + One-electron energy = -2.644421946002 + Two-electron energy = 0.762462038397 + Nuclear repulsion energy = 0.547285610430 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3260 + 2 -0.0802 + 3 0.1814 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.259972D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643745 2 H s 3 0.643743 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020503D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.814239D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.793824 2 H s 3 -0.793818 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.554381096018 0.000000000000 0.000000000000 + 0.000000000000 60.554381096018 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.067833 0.000000 + + 2 2 0 0 -2.052578 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052578 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377446 -37.468969 60.084222 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.067909 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.475922 0.000000 0.000000 0.145102 + 3 H 0.000000 0.000000 -4.591988 0.000000 0.000000 -0.145104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3346742971744516 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3965421817 2.05D-06 1.92D-06 31.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.396542181671 + One-electron energy = -2.772089846128 + Two-electron energy = 0.783310005329 + Nuclear repulsion energy = 0.592237659127 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3690 + 2 -0.0802 + 3 0.2456 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.690050D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624821 2 H s 3 0.624821 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015907D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.455513D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833758 2 H s 3 -0.833755 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.716301345646 0.000000000000 0.000000000000 + 0.000000000000 59.716301345646 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.086274 0.000000 + + 2 2 0 0 -2.060284 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060284 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407565 -37.692650 59.252649 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086310 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.685236 0.000000 0.000000 0.162914 + 3 H 0.000000 0.000000 -4.401074 0.000000 0.000000 -0.162915 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3965421816710353 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4628028676 2.73D-05 2.52D-05 31.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462802867628 + One-electron energy = -2.926842857937 + Two-electron energy = 0.810546032398 + Nuclear repulsion energy = 0.653493957911 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.191914D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603411 2 H s 3 0.603411 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006606D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.307924D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893164 2 H s 3 -0.893163 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.793482798597 0.000000000000 0.000000000000 + 0.000000000000 58.793482798597 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.090701 0.000000 + + 2 2 0 0 -2.060019 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060019 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470935 -37.746356 58.336996 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090719 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.885251 0.000000 0.000000 0.169355 + 3 H 0.000000 0.000000 -4.205468 0.000000 0.000000 -0.169355 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4628028676282194 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5262312247 7.23D-05 7.03D-05 32.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526231224715 + One-electron energy = -3.108536050630 + Two-electron energy = 0.843309257569 + Nuclear repulsion energy = 0.738995568346 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4773 + 2 -0.0799 + 3 0.4429 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.773423D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580607 2 H s 3 0.580607 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993058D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.429007D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.983630 2 H s 3 -0.983629 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.879712557460 0.000000000000 0.000000000000 + 0.000000000000 57.879712557460 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.086197 0.000000 + + 2 2 0 0 -2.050453 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050453 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.561040 -37.691413 57.430320 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086206 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.076805 0.000000 0.000000 0.152678 + 3 H 0.000000 0.000000 -4.009401 0.000000 0.000000 -0.152678 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5262312247147929 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5784072990 3.87D-06 3.82D-06 32.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578407299036 + One-electron energy = -3.354287734232 + Two-electron energy = 0.886307944166 + Nuclear repulsion energy = 0.889572491030 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5573 + 2 -0.0797 + 3 0.6193 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.573105D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554618 2 H s 3 0.554618 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974825D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.193119D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.155446 2 H s 3 -1.155446 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.376912957030 0.000000000000 0.000000000000 + 0.000000000000 56.376912957030 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.045212 0.000000 + + 2 2 0 0 -2.029234 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029234 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.682116 -37.194170 55.939189 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.045218 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.273542 0.000000 0.000000 0.069072 + 3 H 0.000000 0.000000 -3.771676 0.000000 0.000000 -0.069072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5784072990358116 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840836631 8.74D-05 8.55D-05 32.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083663096 + One-electron energy = -3.425899854805 + Two-electron energy = 0.890121082222 + Nuclear repulsion energy = 0.951695109487 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5894 + 2 -0.0796 + 3 0.6985 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.893666D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546072 2 H s 3 0.546072 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962154D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.984664D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.243712 2 H s 3 -1.243712 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.014715869755 0.000000000000 0.000000000000 + 0.000000000000 62.014715869755 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.357272 0.000000 + + 2 2 0 0 -2.020001 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020001 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724580 -41.064438 61.533218 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357273 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.503787 0.000000 0.000000 0.002152 + 3 H 0.000000 0.000000 -3.853486 0.000000 0.000000 -0.002152 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840836630959583 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840858664 3.31D-05 2.76D-05 32.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085866396 + One-electron energy = -3.405182280203 + Two-electron energy = 0.879512670446 + Nuclear repulsion energy = 0.941583743360 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5896 + 2 -0.0796 + 3 0.6992 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896413D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546003 2 H s 3 0.546003 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957145D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.991688D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.244527 2 H s 3 -1.244527 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.709062111309 0.000000000000 0.000000000000 + 0.000000000000 68.709062111309 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.696585 -0.000000 + + 2 2 0 0 -2.019922 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019922 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724926 -45.493783 68.175588 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.696586 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.674053 0.000000 0.000000 0.001461 + 3 H 0.000000 0.000000 -4.022532 0.000000 0.000000 -0.001461 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840858663963264 + neb: sum0a,sum0b,sum0,sum0_old= 9.0418586272820126E-003 9.0076480599236685E-003 9.0076480599236685E-003 9.0418586272820126E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.1230242546419281E-002 + + neb: Path Energy # 21 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840863282412236 + neb: 3 -1.5840868910392132 + neb: 4 -1.5839746489740496 + neb: 5 -1.5586278420217885 + neb: 6 -1.4939642170358345 + neb: 7 -1.4318253347245673 + neb: 8 -1.3752856842907657 + neb: 9 -1.3250284031873711 + neb: 10 -1.2813775903019327 + neb: 11 -1.2441661492801388 + neb: 12 -1.2128608780271044 + neb: 13 -1.1867475045489466 + neb: 14 -1.1650833185132701 + neb: 15 -1.1471881992366129 + neb: 16 -1.1324818252411024 + neb: 17 -1.1204795163844996 + neb: 18 -1.1108536752704408 + neb: 19 -1.1030861560025995 + neb: 20 -1.0969951169146834 + neb: 21 -1.0924956185989276 + neb: 22 -1.0900616842537612 + neb: 23 -1.2855106198401525 + neb: 24 -1.3346742971744516 + neb: 25 -1.3965421816710353 + neb: 26 -1.4628028676282194 + neb: 27 -1.5262312247147929 + neb: 28 -1.5784072990358116 + neb: 29 -1.5840836630959583 + neb: 30 -1.5840858663963264 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584086 +H 0.000000 0.000000 2.124695 +H 0.000000 0.000000 1.411290 +H 0.000000 0.000000 -3.535984 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.023140 +H 0.000000 0.000000 1.309998 +H 0.000000 0.000000 -3.333138 + 3 +energy= -1.583975 +H 0.000000 0.000000 1.930272 +H 0.000000 0.000000 1.228449 +H 0.000000 0.000000 -3.158721 + 3 +energy= -1.558628 +H 0.000000 0.000000 1.952424 +H 0.000000 0.000000 1.052998 +H 0.000000 0.000000 -3.005422 + 3 +energy= -1.493964 +H 0.000000 0.000000 2.057621 +H 0.000000 0.000000 0.928086 +H 0.000000 0.000000 -2.985707 + 3 +energy= -1.431825 +H 0.000000 0.000000 2.148961 +H 0.000000 0.000000 0.824288 +H 0.000000 0.000000 -2.973250 + 3 +energy= -1.375286 +H 0.000000 0.000000 2.234605 +H 0.000000 0.000000 0.727340 +H 0.000000 0.000000 -2.961944 + 3 +energy= -1.325028 +H 0.000000 0.000000 2.317513 +H 0.000000 0.000000 0.632948 +H 0.000000 0.000000 -2.950461 + 3 +energy= -1.281378 +H 0.000000 0.000000 2.398485 +H 0.000000 0.000000 0.539733 +H 0.000000 0.000000 -2.938219 + 3 +energy= -1.244166 +H 0.000000 0.000000 2.477739 +H 0.000000 0.000000 0.447078 +H 0.000000 0.000000 -2.924817 + 3 +energy= -1.212861 +H 0.000000 0.000000 2.555354 +H 0.000000 0.000000 0.354555 +H 0.000000 0.000000 -2.909909 + 3 +energy= -1.186748 +H 0.000000 0.000000 2.631371 +H 0.000000 0.000000 0.261808 +H 0.000000 0.000000 -2.893179 + 3 +energy= -1.165083 +H 0.000000 0.000000 2.705804 +H 0.000000 0.000000 0.168549 +H 0.000000 0.000000 -2.874353 + 3 +energy= -1.147188 +H 0.000000 0.000000 2.778619 +H 0.000000 0.000000 0.074578 +H 0.000000 0.000000 -2.853197 + 3 +energy= -1.132482 +H 0.000000 0.000000 2.849660 +H 0.000000 0.000000 -0.020158 +H 0.000000 0.000000 -2.829502 + 3 +energy= -1.120480 +H 0.000000 0.000000 2.918580 +H 0.000000 0.000000 -0.115508 +H 0.000000 0.000000 -2.803072 + 3 +energy= -1.110854 +H 0.000000 0.000000 2.982777 +H 0.000000 0.000000 -0.211706 +H 0.000000 0.000000 -2.771071 + 3 +energy= -1.103086 +H 0.000000 0.000000 3.044439 +H 0.000000 0.000000 -0.308207 +H 0.000000 0.000000 -2.736232 + 3 +energy= -1.096995 +H 0.000000 0.000000 3.101416 +H 0.000000 0.000000 -0.404775 +H 0.000000 0.000000 -2.696640 + 3 +energy= -1.092496 +H 0.000000 0.000000 3.152308 +H 0.000000 0.000000 -0.500955 +H 0.000000 0.000000 -2.651353 + 3 +energy= -1.090062 +H 0.000000 0.000000 3.191616 +H 0.000000 0.000000 -0.595456 +H 0.000000 0.000000 -2.596160 + 3 +energy= -1.285511 +H 0.000000 0.000000 3.200348 +H 0.000000 0.000000 -0.679592 +H 0.000000 0.000000 -2.520756 + 3 +energy= -1.334674 +H 0.000000 0.000000 3.210998 +H 0.000000 0.000000 -0.781024 +H 0.000000 0.000000 -2.429974 + 3 +energy= -1.396542 +H 0.000000 0.000000 3.220735 +H 0.000000 0.000000 -0.891788 +H 0.000000 0.000000 -2.328947 + 3 +energy= -1.462803 +H 0.000000 0.000000 3.223069 +H 0.000000 0.000000 -0.997631 +H 0.000000 0.000000 -2.225437 + 3 +energy= -1.526231 +H 0.000000 0.000000 3.220680 +H 0.000000 0.000000 -1.098998 +H 0.000000 0.000000 -2.121683 + 3 +energy= -1.578407 +H 0.000000 0.000000 3.198990 +H 0.000000 0.000000 -1.203106 +H 0.000000 0.000000 -1.995884 + 3 +energy= -1.584084 +H 0.000000 0.000000 3.364123 +H 0.000000 0.000000 -1.324946 +H 0.000000 0.000000 -2.039176 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.543679 +H 0.000000 0.000000 -1.415047 +H 0.000000 0.000000 -2.128632 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 21 -1.389824 -1.147188 -1.584087 -1.090062 0.02123 0.00568 0.00028 0.00006 32.1 + ok + + it,converged= 21 F + neb: iteration # 22 + neb: using fixed point + neb: ||,= 0.16577787778512332 0.48585957504454585 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876085 2.80D-05 2.67D-05 32.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087608483 + One-electron energy = -3.407733113309 + Two-electron energy = 0.880059368812 + Nuclear repulsion energy = 0.943586136014 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903701D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545821 1 H s 2 0.545821 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957130D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.010353D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246695 1 H s 2 -1.246695 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.554183104546 0.000000000000 0.000000000000 + 0.000000000000 68.554183104546 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.689149 -0.000000 + + 2 2 0 0 -2.019713 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019713 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725842 -45.394236 68.021912 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.017197 0.000000 0.000000 -0.000386 + 2 H 0.000000 0.000000 2.671951 0.000000 0.000000 0.000386 + 3 H 0.000000 0.000000 -6.689149 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840876084825146 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840875010 2.06D-05 1.80D-05 32.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087501030 + One-electron energy = -3.431929955805 + Two-electron energy = 0.892075735240 + Nuclear repulsion energy = 0.955766719534 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.904244D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545807 1 H s 2 0.545807 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962690D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.011748D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246857 1 H s 2 -1.246857 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.160240410731 0.000000000000 0.000000000000 + 0.000000000000 61.160240410731 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.312994 -0.000000 + + 2 2 0 0 -2.019697 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019697 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725907 -40.503426 60.685377 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.829000 0.000000 0.000000 -0.000525 + 2 H 0.000000 0.000000 2.483995 0.000000 0.000000 0.000525 + 3 H 0.000000 0.000000 -6.312995 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840875010302646 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840201408 7.12D-05 6.38D-05 32.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584020140848 + One-electron energy = -3.445773295947 + Two-electron energy = 0.902647007016 + Nuclear repulsion energy = 0.959106148083 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5867 + 2 -0.0797 + 3 0.6918 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.867391D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546735 1 H s 2 0.546735 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969854D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.917674D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.235967 1 H s 2 -1.235967 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.843061726233 0.000000000000 0.000000000000 + 0.000000000000 54.843061726233 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.971624 0.000000 + + 2 2 0 0 -2.020758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721250 -36.309863 54.417247 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.666521 0.000000 0.000000 0.008660 + 2 H 0.000000 0.000000 2.305108 0.000000 0.000000 -0.008660 + 3 H 0.000000 0.000000 -5.971629 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840201408478143 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5659958934 8.85D-05 8.71D-05 32.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.565995893390 + One-electron energy = -3.305902360739 + Two-electron energy = 0.889433348206 + Nuclear repulsion energy = 0.850473119144 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5299 + 2 -0.0799 + 3 0.5557 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.298963D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.562759 1 H s 2 0.562759 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994198D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.557445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.089524 1 H s 2 -1.089527 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.238072356368 0.000000000000 0.000000000000 + 0.000000000000 49.238072356368 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.628348 -0.000000 + + 2 2 0 0 -2.037000 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037000 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.642614 -32.328085 48.855776 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.632071 0.000000 0.000000 0.108450 + 2 H 0.000000 0.000000 1.996304 0.000000 0.000000 -0.108451 + 3 H 0.000000 0.000000 -5.628375 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5659958933895788 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4989845067 1.72D-04 1.52D-04 32.5 + 2 -1.4989845171 1.39D-06 1.22D-06 32.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.498984517066 + One-electron energy = -3.065258088647 + Two-electron energy = 0.848504924908 + Nuclear repulsion energy = 0.717768646673 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4504 + 2 -0.0802 + 3 0.3892 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.503699D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590839 1 H s 2 0.590839 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021036D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.892190D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.938466 1 H s 2 -0.938474 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.412391656073 0.000000000000 0.000000000000 + 0.000000000000 49.412391656073 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.586536 -0.000000 + + 2 2 0 0 -2.055858 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055858 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.518223 -31.859621 49.028742 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.845313 0.000000 0.000000 0.163969 + 2 H 0.000000 0.000000 1.741295 0.000000 0.000000 -0.163969 + 3 H 0.000000 0.000000 -5.586609 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4989845170657918 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4347296958 2.44D-04 2.02D-04 32.5 + 2 -1.4347297199 1.72D-06 1.20D-06 32.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.434729719892 + One-electron energy = -2.902212106780 + Two-electron energy = 0.820118782996 + Nuclear repulsion energy = 0.647363603893 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3972 + 2 -0.0804 + 3 0.2920 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.971524D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612671 1 H s 2 0.612671 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037639D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.919977D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.865168 1 H s 2 -0.865183 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.898384857042 0.000000000000 0.000000000000 + 0.000000000000 49.898384857042 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.562870 -0.000000 + + 2 2 0 0 -2.061239 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061239 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440396 -31.596539 49.510962 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024528 0.000000 0.000000 0.168665 + 2 H 0.000000 0.000000 1.538491 0.000000 0.000000 -0.168665 + 3 H 0.000000 0.000000 -5.563019 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4347297198920326 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3773943528 3.10D-04 2.45D-04 32.6 + 2 -1.3773943960 3.14D-06 2.96D-06 32.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.377394395970 + One-electron energy = -2.777137975439 + Two-electron energy = 0.799249187045 + Nuclear repulsion energy = 0.600494392424 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3554 + 2 -0.0805 + 3 0.2245 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.554400D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630759 1 H s 2 0.630759 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047443D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.244560D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.820161 1 H s 2 -0.820190 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.492876225810 0.000000000000 0.000000000000 + 0.000000000000 50.492876225810 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000065 5.542416 -0.000000 + + 2 2 0 0 -2.058718 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058718 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.394888 -31.370792 50.100837 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.188841 0.000000 0.000000 0.158380 + 2 H 0.000000 0.000000 1.353858 0.000000 0.000000 -0.158378 + 3 H 0.000000 0.000000 -5.542699 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3773943959700847 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3268185467 3.76D-04 2.86D-04 32.6 + 2 -1.3268186161 8.30D-06 8.27D-06 32.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326818616074 + One-electron energy = -2.676475824393 + Two-electron energy = 0.783661250304 + Nuclear repulsion energy = 0.565995958015 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3207 + 2 -0.0805 + 3 0.1741 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.206824D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646085 1 H s 2 0.646084 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051749D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999979 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.740801D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789450 1 H s 2 -0.789501 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.172010967767 0.000000000000 0.000000000000 + 0.000000000000 51.172010967767 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000101 5.522031 0.000000 + + 2 2 0 0 -2.051069 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051069 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376011 -31.147746 50.774699 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.346653 0.000000 0.000000 0.142242 + 2 H 0.000000 0.000000 1.175899 0.000000 0.000000 -0.142239 + 3 H 0.000000 0.000000 -5.522551 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3268186160740050 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2829720051 4.48D-04 3.30D-04 32.7 + 2 -1.2829721111 7.40D-08 5.79D-08 32.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282972111129 + One-electron energy = -2.594718887425 + Two-electron energy = 0.772226255773 + Nuclear repulsion energy = 0.539520520523 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2913 + 2 -0.0805 + 3 0.1354 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.912542D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658989 1 H s 2 0.658999 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051131D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999963 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.354369D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767503 1 H s 2 -0.767584 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.923211787030 0.000000000000 0.000000000000 + 0.000000000000 51.923211787030 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000104 5.500357 0.000000 + + 2 2 0 0 -2.040295 -0.649504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040295 -0.649504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380237 -30.913231 51.520067 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.500476 0.000000 0.000000 0.124228 + 2 H 0.000000 0.000000 1.000811 0.000000 0.000000 -0.124223 + 3 H 0.000000 0.000000 -5.501287 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2829721111289514 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2455930315 5.26D-04 3.77D-04 32.7 + 2 -1.2455931874 8.13D-06 8.08D-06 32.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.245593187422 + One-electron energy = -2.528586217900 + Two-electron energy = 0.764158281062 + Nuclear repulsion energy = 0.518834749415 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2663 + 2 -0.0805 + 3 0.1054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.663009D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669699 1 H s 2 0.669713 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046242D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999938 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.053631D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751443 1 H s 2 -0.751583 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.735132748883 0.000000000000 0.000000000000 + 0.000000000000 52.735132748883 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000147 5.476468 -0.000000 + + 2 2 0 0 -2.028020 -0.649488 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028020 -0.649488 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404460 -30.658609 52.325684 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.651025 0.000000 0.000000 0.106431 + 2 H 0.000000 0.000000 0.827076 0.000000 0.000000 -0.106419 + 3 H 0.000000 0.000000 -5.478101 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2455931874221675 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2141289569 6.09D-04 4.34D-04 32.7 + 2 -1.2141291781 8.22D-07 6.16D-07 32.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214129178077 + One-electron energy = -2.475577649724 + Two-electron energy = 0.758858081781 + Nuclear repulsion energy = 0.502590389866 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2452 + 2 -0.0804 + 3 0.0817 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.451755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678424 1 H s 2 0.678459 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037415D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999895 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.170912D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739542 1 H s 2 -0.739768 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.597637403757 0.000000000000 0.000000000000 + 0.000000000000 53.597637403757 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000129 5.449514 -0.000000 + + 2 2 0 0 -2.015484 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015484 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.443986 -30.377055 53.181492 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.798555 0.000000 0.000000 0.089993 + 2 H 0.000000 0.000000 0.653778 0.000000 0.000000 -0.089971 + 3 H 0.000000 0.000000 -5.452333 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2141291780767636 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1878631479 6.96D-04 5.03D-04 32.8 + 2 -1.1878634514 1.21D-06 9.33D-07 32.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.187863451441 + One-electron energy = -2.433652109536 + Two-electron energy = 0.755871338545 + Nuclear repulsion energy = 0.489917319550 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2273 + 2 -0.0803 + 3 0.0629 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.273184D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685397 1 H s 2 0.685458 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025096D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999825 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.292829D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730653 1 H s 2 -0.731025 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.501975970768 0.000000000000 0.000000000000 + 0.000000000000 54.501975970768 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000109 5.418581 -0.000000 + + 2 2 0 0 -2.003552 -0.649416 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003552 -0.649416 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494660 -30.062695 54.078809 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.943191 0.000000 0.000000 0.075436 + 2 H 0.000000 0.000000 0.480192 0.000000 0.000000 -0.075399 + 3 H 0.000000 0.000000 -5.423383 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1878634514411364 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1660551237 7.84D-04 5.72D-04 32.8 + 2 -1.1660555276 1.59D-06 1.26D-06 32.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166055527553 + One-electron energy = -2.401173779685 + Two-electron energy = 0.754871571158 + Nuclear repulsion energy = 0.480246680974 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2123 + 2 -0.0801 + 3 0.0479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.122529D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690838 1 H s 2 0.690945 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009286D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999710 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.789445D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723981 1 H s 2 -0.724589 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.440348982042 0.000000000000 0.000000000000 + 0.000000000000 55.440348982042 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000050 5.382595 -0.000000 + + 2 2 0 0 -1.992771 -0.649344 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992771 -0.649344 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551826 -29.710517 55.009897 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.084965 0.000000 0.000000 0.062863 + 2 H 0.000000 0.000000 0.305727 0.000000 0.000000 -0.062799 + 3 H 0.000000 0.000000 -5.390692 0.000000 0.000000 -0.000064 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1660555275531257 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1480306589 8.72D-04 6.40D-04 32.8 + 2 -1.1480311818 2.00D-06 1.63D-06 32.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148031181755 + One-electron energy = -2.376893428769 + Two-electron energy = 0.755644357367 + Nuclear repulsion energy = 0.473217889648 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1996 + 2 -0.0799 + 3 0.0358 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.995952D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694955 1 H s 2 0.695135 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989549D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999522 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.579658D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718938 1 H s 2 -0.719931 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.404625671502 0.000000000000 0.000000000000 + 0.000000000000 56.404625671502 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000062 5.340171 0.000000 + + 2 2 0 0 -1.983448 -0.649231 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983448 -0.649231 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.611435 -29.316390 55.966686 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.223739 0.000000 0.000000 0.052152 + 2 H 0.000000 0.000000 0.129984 0.000000 0.000000 -0.052045 + 3 H 0.000000 0.000000 -5.353722 0.000000 0.000000 -0.000108 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1480311817545621 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1332152143 9.61D-04 7.07D-04 32.9 + 2 -1.1332158775 2.52D-06 2.13D-06 32.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133215877528 + One-electron energy = -2.359922081354 + Two-electron energy = 0.758081451633 + Nuclear repulsion energy = 0.468624752193 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1891 + 2 -0.0796 + 3 0.0261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.890548D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697921 1 H s 2 0.698226 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964766D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999213 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.606654D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715063 1 H s 2 -0.716682 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.384190992030 0.000000000000 0.000000000000 + 0.000000000000 57.384190992030 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000231 5.289360 0.000000 + + 2 2 0 0 -1.975711 -0.649055 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975711 -0.649055 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.670286 -28.877183 56.938646 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.359086 0.000000 0.000000 0.043121 + 2 H 0.000000 0.000000 -0.047154 0.000000 0.000000 -0.042940 + 3 H 0.000000 0.000000 -5.311932 0.000000 0.000000 -0.000181 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1332158775276513 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1211283470 1.06D-03 7.75D-04 32.9 + 2 -1.1211291798 3.12D-06 2.71D-06 32.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121129179792 + One-electron energy = -2.349696310105 + Two-electron energy = 0.762182950821 + Nuclear repulsion energy = 0.466384179492 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1804 + 2 -0.0793 + 3 0.0183 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.804273D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699866 1 H s 2 0.700378 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.932941D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998701 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.832861D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711957 1 H s 2 -0.714599 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.362523768165 0.000000000000 0.000000000000 + 0.000000000000 58.362523768165 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000427 5.227180 -0.000000 + + 2 2 0 0 -1.969576 -0.648786 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969576 -0.648786 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726294 -28.390635 57.909383 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.490133 0.000000 0.000000 0.035594 + 2 H 0.000000 0.000000 -0.225440 0.000000 0.000000 -0.035289 + 3 H 0.000000 0.000000 -5.264693 0.000000 0.000000 -0.000305 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1211291797917549 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1114421587 1.20D-03 8.74D-04 32.9 + 2 -1.1114432855 4.75D-06 4.25D-06 32.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111443285467 + One-electron energy = -2.346852302800 + Two-electron energy = 0.768463114182 + Nuclear repulsion energy = 0.466945903151 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1737 + 2 -0.0789 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.736729D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700808 1 H s 2 0.701680 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.890460D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997816 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.245425D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713595 2 H s 1 0.709217 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.217232110893 0.000000000000 0.000000000000 + 0.000000000000 59.217232110893 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000517 5.142882 0.000000 + + 2 2 0 0 -1.965050 -0.648367 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965050 -0.648367 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.778519 -27.802432 58.757455 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.611614 0.000000 0.000000 0.029462 + 2 H 0.000000 0.000000 -0.405585 0.000000 0.000000 -0.028932 + 3 H 0.000000 0.000000 -5.206029 0.000000 0.000000 -0.000530 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1114432854666603 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1036326746 1.34D-03 9.70D-04 33.0 + 2 -1.1036341810 7.17D-06 6.60D-06 33.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103634181022 + One-electron energy = -2.350204954720 + Two-electron energy = 0.776716941844 + Nuclear repulsion energy = 0.469853831854 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1686 + 2 -0.0783 + 3 0.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.686339D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700710 1 H s 2 0.702217 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.833110D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996285 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.279661D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713637 2 H s 1 0.706365 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.063342897831 0.000000000000 0.000000000000 + 0.000000000000 60.063342897831 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000217 5.035348 0.000000 + + 2 2 0 0 -1.961984 -0.647748 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961984 -0.647748 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.828446 -27.191457 59.596996 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.728187 0.000000 0.000000 0.024457 + 2 H 0.000000 0.000000 -0.586068 0.000000 0.000000 -0.023506 + 3 H 0.000000 0.000000 -5.142119 0.000000 0.000000 -0.000951 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1036341810223862 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0975501548 1.55D-03 1.10D-03 33.0 + 2 -1.0975523759 9.18D-06 9.04D-06 33.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097552375937 + One-electron energy = -2.360998500039 + Two-electron energy = 0.787755763660 + Nuclear repulsion energy = 0.475690360442 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1656 + 2 -0.0776 + 3 0.0062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.656079D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699177 1 H s 2 0.701886 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.755895D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993466 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.162619D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714986 2 H s 1 0.702697 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.784640160792 0.000000000000 0.000000000000 + 0.000000000000 60.784640160792 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001200 4.883520 0.000000 + + 2 2 0 0 -1.960498 -0.646844 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960498 -0.646844 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877876 -26.533774 60.312693 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.834429 0.000000 0.000000 0.020469 + 2 H 0.000000 0.000000 -0.766419 0.000000 0.000000 -0.018667 + 3 H 0.000000 0.000000 -5.068010 0.000000 0.000000 -0.001803 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0975523759370593 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0931077462 1.84D-03 1.30D-03 33.1 + 2 -1.0931114386 1.51D-05 1.47D-05 33.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093111438576 + One-electron energy = -2.380554274321 + Two-electron energy = 0.802580372741 + Nuclear repulsion energy = 0.484862463005 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1653 + 2 -0.0766 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652889D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700382 2 H s 1 0.695146 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.657025D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987787 3 H s 1 -0.176803 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.969391D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718235 2 H s 1 0.696801 1 H s + 3 0.155373 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.334088230550 0.000000000000 0.000000000000 + 0.000000000000 61.334088230550 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005270 4.649507 0.000000 + + 2 2 0 0 -1.960974 -0.645572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960974 -0.645572 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929382 -25.875964 60.857875 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927886 0.000000 0.000000 0.017311 + 2 H 0.000000 0.000000 -0.945512 0.000000 0.000000 -0.013604 + 3 H 0.000000 0.000000 -4.982374 0.000000 0.000000 -0.003707 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0931114385755401 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908634729 2.25D-03 1.63D-03 33.1 + 2 -1.0908718184 5.57D-05 3.99D-05 33.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090871818443 + One-electron energy = -2.414162506029 + Two-electron energy = 0.824540145688 + Nuclear repulsion energy = 0.498750541898 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1704 + 2 -0.0755 + 3 0.0139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704367D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696573 2 H s 1 0.684239 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.552980D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.973048 3 H s 1 -0.253146 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.385911D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725117 2 H s 1 0.683918 1 H s + 3 0.220134 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.460969746429 0.000000000000 0.000000000000 + 0.000000000000 61.460969746429 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015290 4.191658 0.000000 + + 2 2 0 0 -1.965307 -0.643909 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965307 -0.643909 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.977388 -25.320469 60.983772 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.996135 0.000000 0.000000 0.014828 + 2 H 0.000000 0.000000 -1.120127 0.000000 0.000000 -0.005685 + 3 H 0.000000 0.000000 -4.876008 0.000000 0.000000 -0.009144 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0908718184431438 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2883715305 1.20D-04 8.98D-05 33.1 + 2 -1.2883715378 2.11D-06 2.11D-06 33.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288371537819 + One-electron energy = -2.558628828831 + Two-electron energy = 0.750712071149 + Nuclear repulsion energy = 0.519545219863 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2948 + 2 -0.0802 + 3 0.1399 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.948446D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657438 2 H s 3 0.657438 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022192D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.399369D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770055 2 H s 3 -0.770042 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.657774601774 0.000000000000 0.000000000000 + 0.000000000000 60.657774601774 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000021 -6.011648 0.000000 + + 2 2 0 0 -2.041810 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041810 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378597 -36.791259 60.186813 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.011811 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.277609 0.000000 0.000000 0.126626 + 3 H 0.000000 0.000000 -4.734201 0.000000 0.000000 -0.126628 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2883715378186238 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3370408904 1.23D-04 9.39D-05 33.2 + 2 -1.3370408975 7.51D-07 7.25D-07 33.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.337040897483 + One-electron energy = -2.652410658220 + Two-electron energy = 0.764838653873 + Nuclear repulsion energy = 0.550531106864 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3276 + 2 -0.0802 + 3 0.1837 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.276057D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643034 2 H s 3 0.643033 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022408D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.836770D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.795161 2 H s 3 -0.795154 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.753511276248 0.000000000000 0.000000000000 + 0.000000000000 59.753511276248 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000014 -6.026808 0.000000 + + 2 2 0 0 -2.053013 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053013 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378009 -36.972887 59.289570 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.026894 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.463545 0.000000 0.000000 0.145940 + 3 H 0.000000 0.000000 -4.563349 0.000000 0.000000 -0.145941 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3370408974832451 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3973040510 1.11D-04 8.75D-05 33.2 + 2 -1.3973040562 5.27D-07 3.52D-07 33.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397304056232 + One-electron energy = -2.776987084126 + Two-electron energy = 0.785203464471 + Nuclear repulsion energy = 0.594479563424 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3696 + 2 -0.0802 + 3 0.2464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.695513D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624583 2 H s 3 0.624583 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017711D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.464192D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834326 2 H s 3 -0.834322 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.934701216161 0.000000000000 0.000000000000 + 0.000000000000 58.934701216161 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.044344 0.000000 + + 2 2 0 0 -2.060332 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060332 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408125 -37.184078 58.477118 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.044387 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.666611 0.000000 0.000000 0.163074 + 3 H 0.000000 0.000000 -4.377775 0.000000 0.000000 -0.163074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3973040562318770 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4627608553 7.35D-05 6.32D-05 33.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462760855338 + One-electron energy = -2.928376057110 + Two-electron energy = 0.811342427821 + Nuclear repulsion energy = 0.654272773950 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3307 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.191573D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603425 2 H s 3 0.603425 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007473D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.307308D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893119 2 H s 3 -0.893117 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.394039075345 0.000000000000 0.000000000000 + 0.000000000000 58.394039075345 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.068940 0.000000 + + 2 2 0 0 -2.060022 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060022 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470885 -37.481744 57.940653 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.068958 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.874246 0.000000 0.000000 0.169357 + 3 H 0.000000 0.000000 -4.194712 0.000000 0.000000 -0.169357 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4627608553384879 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5284226523 5.96D-05 5.92D-05 33.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.528422652298 + One-electron energy = -3.115647303213 + Two-electron energy = 0.844497914708 + Nuclear repulsion energy = 0.742726736207 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4797 + 2 -0.0799 + 3 0.4478 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.797127D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579740 2 H s 3 0.579740 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992368D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.477546D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.987881 2 H s 3 -0.987881 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.911134245539 0.000000000000 0.000000000000 + 0.000000000000 57.911134245539 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.089424 0.000000 + + 2 2 0 0 -2.049916 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049916 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.564811 -37.730701 57.461498 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.089433 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.085626 0.000000 0.000000 0.151363 + 3 H 0.000000 0.000000 -4.003807 0.000000 0.000000 -0.151363 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5284226522979365 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5804403062 2.29D-05 1.65D-05 33.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.580440306161 + One-electron energy = -3.373535667707 + Two-electron energy = 0.889219379999 + Nuclear repulsion energy = 0.903875981547 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5640 + 2 -0.0797 + 3 0.6355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.640315D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.552741 2 H s 3 0.552741 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973130D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.354551D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.172885 2 H s 3 -1.172884 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.465800520268 0.000000000000 0.000000000000 + 0.000000000000 56.465800520268 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.052700 0.000000 + + 2 2 0 0 -2.027302 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027302 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.691362 -37.284750 56.027386 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.052705 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.293369 0.000000 0.000000 0.057128 + 3 H 0.000000 0.000000 -3.759336 0.000000 0.000000 -0.057128 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5804403061611576 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840841817 8.28D-05 8.14D-05 33.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084181670 + One-electron energy = -3.430367652812 + Two-electron energy = 0.890711229759 + Nuclear repulsion energy = 0.955572241382 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910122D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545660 2 H s 3 0.545660 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961790D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.026826D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.248612 2 H s 3 -1.248612 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.084665114867 0.000000000000 0.000000000000 + 0.000000000000 62.084665114867 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.361425 0.000000 + + 2 2 0 0 -2.019528 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019528 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726645 -41.117257 61.602625 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.361426 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509512 0.000000 0.000000 -0.002027 + 3 H 0.000000 0.000000 -3.851914 0.000000 0.000000 0.002027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840841816702262 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840871793 3.31D-05 3.07D-05 33.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087179327 + One-electron energy = -3.406925551994 + Two-electron energy = 0.879494146053 + Nuclear repulsion energy = 0.943344226614 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5905 + 2 -0.0796 + 3 0.7015 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905330D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545780 2 H s 3 0.545780 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956827D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.014531D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247181 2 H s 3 -1.247181 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.983965094625 0.000000000000 0.000000000000 + 0.000000000000 68.983965094625 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.710414 -0.000000 + + 2 2 0 0 -2.019666 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019666 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726046 -45.679180 68.448357 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.710414 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.682945 0.000000 0.000000 -0.000801 + 3 H 0.000000 0.000000 -4.027469 0.000000 0.000000 0.000801 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840871793268976 + neb: sum0a,sum0b,sum0,sum0_old= 9.0076480599236685E-003 9.0022531661789612E-003 9.0022531661789612E-003 9.0076480599236685E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 228 2.0984467945609018E-002 + + neb: Path Energy # 22 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840876084825146 + neb: 3 -1.5840875010302646 + neb: 4 -1.5840201408478143 + neb: 5 -1.5659958933895788 + neb: 6 -1.4989845170657918 + neb: 7 -1.4347297198920326 + neb: 8 -1.3773943959700847 + neb: 9 -1.3268186160740050 + neb: 10 -1.2829721111289514 + neb: 11 -1.2455931874221675 + neb: 12 -1.2141291780767636 + neb: 13 -1.1878634514411364 + neb: 14 -1.1660555275531257 + neb: 15 -1.1480311817545621 + neb: 16 -1.1332158775276513 + neb: 17 -1.1211291797917549 + neb: 18 -1.1114432854666603 + neb: 19 -1.1036341810223862 + neb: 20 -1.0975523759370593 + neb: 21 -1.0931114385755401 + neb: 22 -1.0908718184431438 + neb: 23 -1.2883715378186238 + neb: 24 -1.3370408974832451 + neb: 25 -1.3973040562318770 + neb: 26 -1.4627608553384879 + neb: 27 -1.5284226522979365 + neb: 28 -1.5804403061611576 + neb: 29 -1.5840841816702262 + neb: 30 -1.5840871793268976 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.125808 +H 0.000000 0.000000 1.413935 +H 0.000000 0.000000 -3.539744 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.026219 +H 0.000000 0.000000 1.314473 +H 0.000000 0.000000 -3.340692 + 3 +energy= -1.584020 +H 0.000000 0.000000 1.940238 +H 0.000000 0.000000 1.219810 +H 0.000000 0.000000 -3.160049 + 3 +energy= -1.565996 +H 0.000000 0.000000 1.922009 +H 0.000000 0.000000 1.056398 +H 0.000000 0.000000 -2.978407 + 3 +energy= -1.498985 +H 0.000000 0.000000 2.034851 +H 0.000000 0.000000 0.921453 +H 0.000000 0.000000 -2.956305 + 3 +energy= -1.434730 +H 0.000000 0.000000 2.129688 +H 0.000000 0.000000 0.814134 +H 0.000000 0.000000 -2.943822 + 3 +energy= -1.377394 +H 0.000000 0.000000 2.216638 +H 0.000000 0.000000 0.716431 +H 0.000000 0.000000 -2.933069 + 3 +energy= -1.326819 +H 0.000000 0.000000 2.300149 +H 0.000000 0.000000 0.622258 +H 0.000000 0.000000 -2.922407 + 3 +energy= -1.282972 +H 0.000000 0.000000 2.381548 +H 0.000000 0.000000 0.529606 +H 0.000000 0.000000 -2.911155 + 3 +energy= -1.245593 +H 0.000000 0.000000 2.461216 +H 0.000000 0.000000 0.437669 +H 0.000000 0.000000 -2.898885 + 3 +energy= -1.214129 +H 0.000000 0.000000 2.539285 +H 0.000000 0.000000 0.345964 +H 0.000000 0.000000 -2.885249 + 3 +energy= -1.187863 +H 0.000000 0.000000 2.615823 +H 0.000000 0.000000 0.254106 +H 0.000000 0.000000 -2.869930 + 3 +energy= -1.166056 +H 0.000000 0.000000 2.690846 +H 0.000000 0.000000 0.161784 +H 0.000000 0.000000 -2.852630 + 3 +energy= -1.148031 +H 0.000000 0.000000 2.764282 +H 0.000000 0.000000 0.068784 +H 0.000000 0.000000 -2.833067 + 3 +energy= -1.133216 +H 0.000000 0.000000 2.835905 +H 0.000000 0.000000 -0.024953 +H 0.000000 0.000000 -2.810952 + 3 +energy= -1.121129 +H 0.000000 0.000000 2.905252 +H 0.000000 0.000000 -0.119298 +H 0.000000 0.000000 -2.785955 + 3 +energy= -1.111443 +H 0.000000 0.000000 2.969537 +H 0.000000 0.000000 -0.214626 +H 0.000000 0.000000 -2.754911 + 3 +energy= -1.103634 +H 0.000000 0.000000 3.031225 +H 0.000000 0.000000 -0.310134 +H 0.000000 0.000000 -2.721091 + 3 +energy= -1.097552 +H 0.000000 0.000000 3.087446 +H 0.000000 0.000000 -0.405571 +H 0.000000 0.000000 -2.681875 + 3 +energy= -1.093111 +H 0.000000 0.000000 3.136901 +H 0.000000 0.000000 -0.500343 +H 0.000000 0.000000 -2.636558 + 3 +energy= -1.090872 +H 0.000000 0.000000 3.173017 +H 0.000000 0.000000 -0.592746 +H 0.000000 0.000000 -2.580271 + 3 +energy= -1.288372 +H 0.000000 0.000000 3.181312 +H 0.000000 0.000000 -0.676082 +H 0.000000 0.000000 -2.505230 + 3 +energy= -1.337041 +H 0.000000 0.000000 3.189294 +H 0.000000 0.000000 -0.774474 +H 0.000000 0.000000 -2.414819 + 3 +energy= -1.397304 +H 0.000000 0.000000 3.198550 +H 0.000000 0.000000 -0.881932 +H 0.000000 0.000000 -2.316618 + 3 +energy= -1.462761 +H 0.000000 0.000000 3.211553 +H 0.000000 0.000000 -0.991808 +H 0.000000 0.000000 -2.219745 + 3 +energy= -1.528423 +H 0.000000 0.000000 3.222388 +H 0.000000 0.000000 -1.103665 +H 0.000000 0.000000 -2.118723 + 3 +energy= -1.580440 +H 0.000000 0.000000 3.202952 +H 0.000000 0.000000 -1.213598 +H 0.000000 0.000000 -1.989354 + 3 +energy= -1.584084 +H 0.000000 0.000000 3.366320 +H 0.000000 0.000000 -1.327976 +H 0.000000 0.000000 -2.038344 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.550997 +H 0.000000 0.000000 -1.419753 +H 0.000000 0.000000 -2.131244 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 22 -1.392806 -1.148031 -1.584088 -1.090872 0.02098 0.00568 0.01538 0.05748 33.4 + + + it,converged= 22 F + neb: iteration # 23 + neb: using fixed point + neb: ||,= 0.21002995283194970 0.58923848832690040 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840833915 2.35D-05 2.27D-05 33.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083391542 + One-electron energy = -3.409281912296 + Two-electron energy = 0.880109217355 + Nuclear repulsion energy = 0.945089303400 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5911 + 2 -0.0796 + 3 0.7029 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910958D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545639 1 H s 2 0.545639 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956900D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.028969D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248862 1 H s 2 -1.248862 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.732806828267 0.000000000000 0.000000000000 + 0.000000000000 68.732806828267 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.698190 0.000000 + + 2 2 0 0 -2.019504 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019504 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726751 -45.515272 68.199148 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.020111 0.000000 0.000000 -0.002241 + 2 H 0.000000 0.000000 2.678079 0.000000 0.000000 0.002241 + 3 H 0.000000 0.000000 -6.698190 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840833915415740 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840840392 5.08D-06 4.10D-06 33.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084039226 + One-electron energy = -3.432519240390 + Two-electron energy = 0.891768617192 + Nuclear repulsion energy = 0.956666583972 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910281D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545656 1 H s 2 0.545656 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962299D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.027234D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248660 1 H s 2 -1.248660 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.482068470603 0.000000000000 0.000000000000 + 0.000000000000 61.482068470603 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.330021 0.000000 + + 2 2 0 0 -2.019524 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019524 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726664 -40.718707 61.004707 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.836177 0.000000 0.000000 -0.002067 + 2 H 0.000000 0.000000 2.493846 0.000000 0.000000 0.002068 + 3 H 0.000000 0.000000 -6.330023 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840840392261908 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5834857700 8.52D-05 7.29D-05 33.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583485770042 + One-electron energy = -3.425529646657 + Two-electron energy = 0.899498755374 + Nuclear repulsion energy = 0.942545121241 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5798 + 2 -0.0797 + 3 0.6742 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.797578D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.548528 1 H s 2 0.548528 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.971397D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.741547D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.215854 1 H s 2 -1.215854 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.892762018788 0.000000000000 0.000000000000 + 0.000000000000 54.892762018788 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.971955 0.000000 + + 2 2 0 0 -2.022769 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022769 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.712286 -36.313822 54.466561 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.682435 0.000000 0.000000 0.024997 + 2 H 0.000000 0.000000 2.289525 0.000000 0.000000 -0.024997 + 3 H 0.000000 0.000000 -5.971960 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5834857700422458 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5740223042 2.06D-04 2.04D-04 33.8 + 2 -1.5740223156 9.49D-07 9.36D-07 33.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.574022315646 + One-electron energy = -3.359404361371 + Two-electron energy = 0.900184099020 + Nuclear repulsion energy = 0.885197946705 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5459 + 2 -0.0799 + 3 0.5924 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.459095D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.557907 1 H s 2 0.557907 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991642D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.924488D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.127047 1 H s 2 -1.127051 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.017924745792 0.000000000000 0.000000000000 + 0.000000000000 48.017924745792 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.563991 -0.000000 + + 2 2 0 0 -2.032493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.665996 -31.607817 47.645102 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.559051 0.000000 0.000000 0.087156 + 2 H 0.000000 0.000000 2.004972 0.000000 0.000000 -0.087156 + 3 H 0.000000 0.000000 -5.564023 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5740223156456932 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5054683554 2.29D-04 2.02D-04 33.8 + 2 -1.5054683737 1.96D-06 1.72D-06 33.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.505468373682 + One-electron energy = -3.090484643661 + Two-electron energy = 0.855042029704 + Nuclear repulsion energy = 0.729974240275 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4564 + 2 -0.0802 + 3 0.4011 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.564380D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.588480 1 H s 2 0.588480 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022737D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.010513D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.948122 1 H s 2 -0.948132 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.146206123454 0.000000000000 0.000000000000 + 0.000000000000 48.146206123454 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000030 5.516062 -0.000000 + + 2 2 0 0 -2.054769 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054769 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.527760 -31.077301 47.772387 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.790195 0.000000 0.000000 0.161993 + 2 H 0.000000 0.000000 1.725953 0.000000 0.000000 -0.161993 + 3 H 0.000000 0.000000 -5.516148 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5054683736818544 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4384903292 3.29D-04 2.71D-04 33.9 + 2 -1.4384903728 2.09D-06 1.68D-06 33.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.438490372771 + One-electron energy = -2.917591783924 + Two-electron energy = 0.824917736939 + Nuclear repulsion energy = 0.654183674214 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4000 + 2 -0.0804 + 3 0.2969 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.000263D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.611449 1 H s 2 0.611449 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041255D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.969411D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.868638 1 H s 2 -0.868658 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.666518434959 0.000000000000 0.000000000000 + 0.000000000000 48.666518434959 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000051 5.492456 -0.000000 + + 2 2 0 0 -2.061174 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061174 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.444147 -30.818398 48.288660 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.978199 0.000000 0.000000 0.168953 + 2 H 0.000000 0.000000 1.514438 0.000000 0.000000 -0.168953 + 3 H 0.000000 0.000000 -5.492638 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4384903727705940 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3800824966 4.17D-04 3.29D-04 33.9 + 2 -1.3800825747 1.55D-06 1.19D-06 33.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.380082574659 + One-electron energy = -2.789377025727 + Two-electron energy = 0.803459445202 + Nuclear repulsion energy = 0.605835005867 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3573 + 2 -0.0805 + 3 0.2274 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.573293D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.629928 1 H s 2 0.629930 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051837D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.273517D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821991 1 H s 2 -0.822026 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.295913216388 0.000000000000 0.000000000000 + 0.000000000000 49.295913216388 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.473378 -0.000000 + + 2 2 0 0 -2.058985 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058985 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396438 -30.610882 48.913168 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.145885 0.000000 0.000000 0.159074 + 2 H 0.000000 0.000000 1.327838 0.000000 0.000000 -0.159072 + 3 H 0.000000 0.000000 -5.473723 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3800825746587599 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3290821538 5.06D-04 3.85D-04 33.9 + 2 -1.3290822791 2.22D-06 2.10D-06 33.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.329082279137 + One-electron energy = -2.687499623412 + Two-electron energy = 0.787618668899 + Nuclear repulsion energy = 0.570798675375 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3222 + 2 -0.0806 + 3 0.1762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.222170D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645403 1 H s 2 0.645409 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.056420D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.762003D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.790685 1 H s 2 -0.790743 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.009792433428 0.000000000000 0.000000000000 + 0.000000000000 50.009792433428 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000097 5.454940 0.000000 + + 2 2 0 0 -2.051524 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051524 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376200 -30.412349 49.621504 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.305229 0.000000 0.000000 0.143077 + 2 H 0.000000 0.000000 1.150340 0.000000 0.000000 -0.143074 + 3 H 0.000000 0.000000 -5.455569 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3290822791374763 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2849837222 5.99D-04 4.43D-04 34.0 + 2 -1.2849839118 6.69D-06 6.69D-06 34.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.284983911786 + One-electron energy = -2.605038271352 + Two-electron energy = 0.776019162030 + Nuclear repulsion energy = 0.544035197536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2926 + 2 -0.0806 + 3 0.1371 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.926030D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658401 1 H s 2 0.658408 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.055887D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999956 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.371395D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.768420 1 H s 2 -0.768523 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.798032794898 0.000000000000 0.000000000000 + 0.000000000000 50.798032794898 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.435560 0.000000 + + 2 2 0 0 -2.040881 -0.649499 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040881 -0.649499 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379612 -30.206427 50.403624 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.460103 0.000000 0.000000 0.125125 + 2 H 0.000000 0.000000 0.976570 0.000000 0.000000 -0.125119 + 3 H 0.000000 0.000000 -5.436673 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2849839117857442 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2473934218 7.00D-04 5.05D-04 34.0 + 2 -1.2473936980 2.31D-06 2.06D-06 34.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.247393698015 + One-electron energy = -2.538350656067 + Two-electron energy = 0.767814852715 + Nuclear repulsion energy = 0.523142105337 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2675 + 2 -0.0805 + 3 0.1068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.675136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669179 1 H s 2 0.669200 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050712D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999926 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.067806D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752153 1 H s 2 -0.752319 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.650549268285 0.000000000000 0.000000000000 + 0.000000000000 51.650549268285 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000163 5.414245 -0.000000 + + 2 2 0 0 -2.028687 -0.649480 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028687 -0.649480 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.402688 -29.983945 51.249522 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.611645 0.000000 0.000000 0.107332 + 2 H 0.000000 0.000000 0.804532 0.000000 0.000000 -0.107319 + 3 H 0.000000 0.000000 -5.416177 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2473936980148017 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2157303946 8.06D-04 5.70D-04 34.0 + 2 -1.2157307826 1.09D-06 8.28D-07 34.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.215730782634 + One-electron energy = -2.484836426641 + Two-electron energy = 0.762385940686 + Nuclear repulsion energy = 0.506719703321 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2463 + 2 -0.0804 + 3 0.0829 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.462717D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677972 1 H s 2 0.678011 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041444D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999877 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.291096D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740090 1 H s 2 -0.740359 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.557957265194 0.000000000000 0.000000000000 + 0.000000000000 52.557957265194 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000169 5.390126 -0.000000 + + 2 2 0 0 -2.016184 -0.649449 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016184 -0.649449 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.441518 -29.738099 52.149884 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.760252 0.000000 0.000000 0.090854 + 2 H 0.000000 0.000000 0.633168 0.000000 0.000000 -0.090831 + 3 H 0.000000 0.000000 -5.393420 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2157307826343533 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1892743918 9.16D-04 6.57D-04 34.1 + 2 -1.1892749194 1.61D-06 1.26D-06 34.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.189274919423 + One-electron energy = -2.442423599657 + Two-electron energy = 0.759271962542 + Nuclear repulsion energy = 0.493876717692 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2283 + 2 -0.0803 + 3 0.0640 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.283097D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685005 1 H s 2 0.685075 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.028410D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999797 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.396045D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731069 1 H s 2 -0.731505 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.511801531979 0.000000000000 0.000000000000 + 0.000000000000 53.511801531979 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000156 5.362260 -0.000000 + + 2 2 0 0 -2.004246 -0.649399 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004246 -0.649399 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.491615 -29.462963 53.096323 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.906111 0.000000 0.000000 0.076231 + 2 H 0.000000 0.000000 0.461686 0.000000 0.000000 -0.076190 + 3 H 0.000000 0.000000 -5.367797 0.000000 0.000000 -0.000041 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1892749194231493 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1672877036 1.03D-03 7.44D-04 34.1 + 2 -1.1672883997 2.11D-06 1.71D-06 34.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.167288399695 + One-electron energy = -2.409469664629 + Two-electron energy = 0.758144797587 + Nuclear repulsion energy = 0.484036467346 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2132 + 2 -0.0801 + 3 0.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.131503D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690500 1 H s 2 0.690620 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011636D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999668 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.879306D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724283 1 H s 2 -0.724987 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.503583504240 0.000000000000 0.000000000000 + 0.000000000000 54.503583504240 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000103 5.329487 -0.000000 + + 2 2 0 0 -1.993430 -0.649319 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993430 -0.649319 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.548478 -29.152962 54.080404 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.049253 0.000000 0.000000 0.063578 + 2 H 0.000000 0.000000 0.289444 0.000000 0.000000 -0.063508 + 3 H 0.000000 0.000000 -5.338696 0.000000 0.000000 -0.000070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1672883996950656 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1491033893 1.14D-03 8.29D-04 34.1 + 2 -1.1491042839 2.64D-06 2.22D-06 34.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.149104283853 + One-electron energy = -2.384739250290 + Two-electron energy = 0.758793881772 + Nuclear repulsion energy = 0.476841084665 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2004 + 2 -0.0799 + 3 0.0366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.004140D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694656 1 H s 2 0.694859 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990691D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999461 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.659584D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719141 1 H s 2 -0.720271 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.522837399036 0.000000000000 0.000000000000 + 0.000000000000 55.522837399036 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 5.290254 0.000000 + + 2 2 0 0 -1.984056 -0.649196 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984056 -0.649196 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.608064 -28.802682 55.091744 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.189449 0.000000 0.000000 0.052788 + 2 H 0.000000 0.000000 0.116011 0.000000 0.000000 -0.052671 + 3 H 0.000000 0.000000 -5.305460 0.000000 0.000000 -0.000118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1491042838532186 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1341540542 1.25D-03 9.12D-04 34.2 + 2 -1.1341551823 3.31D-06 2.89D-06 34.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134155182293 + One-electron energy = -2.367367912823 + Two-electron energy = 0.761118926283 + Nuclear repulsion energy = 0.472093804247 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1898 + 2 -0.0796 + 3 0.0268 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.898166D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697647 1 H s 2 0.697984 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964471D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999123 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.680186D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715173 1 H s 2 -0.716989 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.554989331434 0.000000000000 0.000000000000 + 0.000000000000 56.554989331434 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000151 5.242361 0.000000 + + 2 2 0 0 -1.976266 -0.649006 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976266 -0.649006 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.667132 -28.407047 56.115883 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.326101 0.000000 0.000000 0.043685 + 2 H 0.000000 0.000000 -0.058742 0.000000 0.000000 -0.043489 + 3 H 0.000000 0.000000 -5.267359 0.000000 0.000000 -0.000197 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1341551822925853 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1219636733 1.37D-03 9.97D-04 34.2 + 2 -1.1219650863 4.03D-06 3.65D-06 34.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121965086252 + One-electron energy = -2.356832619395 + Two-electron energy = 0.765137312785 + Nuclear repulsion energy = 0.469730220358 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1812 + 2 -0.0793 + 3 0.0190 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.811603D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699594 1 H s 2 0.700155 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931000D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998570 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.903812D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711977 1 H s 2 -0.714900 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.577308428799 0.000000000000 0.000000000000 + 0.000000000000 57.577308428799 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000312 5.182406 -0.000000 + + 2 2 0 0 -1.970088 -0.648719 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970088 -0.648719 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723544 -27.960722 57.130264 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.458082 0.000000 0.000000 0.036097 + 2 H 0.000000 0.000000 -0.234619 0.000000 0.000000 -0.035766 + 3 H 0.000000 0.000000 -5.223463 0.000000 0.000000 -0.000331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1219650862522645 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1122044813 1.55D-03 1.12D-03 34.3 + 2 -1.1122063864 5.85D-06 5.51D-06 34.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.112206386376 + One-electron energy = -2.353901718241 + Two-electron energy = 0.771431626710 + Nuclear repulsion energy = 0.470263705155 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1744 + 2 -0.0789 + 3 0.0132 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.744154D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700506 1 H s 2 0.701456 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.886543D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997614 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.318623D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713925 2 H s 1 0.709130 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.455341573123 0.000000000000 0.000000000000 + 0.000000000000 58.455341573123 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000327 5.098508 0.000000 + + 2 2 0 0 -1.965539 -0.648277 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965539 -0.648277 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.776370 -27.402403 58.001480 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.579693 0.000000 0.000000 0.029915 + 2 H 0.000000 0.000000 -0.412661 0.000000 0.000000 -0.029338 + 3 H 0.000000 0.000000 -5.167032 0.000000 0.000000 -0.000577 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1122063863761729 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1043462140 1.73D-03 1.24D-03 34.3 + 2 -1.1043487508 8.26D-06 8.07D-06 34.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104348750798 + One-electron energy = -2.357178196430 + Two-electron energy = 0.779696994372 + Nuclear repulsion energy = 0.473132451261 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1694 + 2 -0.0783 + 3 0.0091 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.694222D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700340 1 H s 2 0.701972 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.827193D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995971 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.079370D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714027 2 H s 1 0.706143 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.322587734318 0.000000000000 0.000000000000 + 0.000000000000 59.322587734318 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000110 4.990620 0.000000 + + 2 2 0 0 -1.962471 -0.647633 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962471 -0.647633 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827026 -26.823858 58.861993 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.696219 0.000000 0.000000 0.024863 + 2 H 0.000000 0.000000 -0.590718 0.000000 0.000000 -0.023829 + 3 H 0.000000 0.000000 -5.105500 0.000000 0.000000 -0.001033 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1043487507977967 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0982817507 1.99D-03 1.41D-03 34.3 + 2 -1.0982854778 1.21D-05 1.21D-05 34.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098285477835 + One-electron energy = -2.368254792582 + Two-electron energy = 0.790895756389 + Nuclear repulsion energy = 0.479073558359 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1665 + 2 -0.0775 + 3 0.0071 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.665395D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698655 1 H s 2 0.701583 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.748116D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992939 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.140722D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715498 2 H s 1 0.702264 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.025369758302 0.000000000000 0.000000000000 + 0.000000000000 60.025369758302 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001793 4.834727 0.000000 + + 2 2 0 0 -1.961044 -0.646697 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961044 -0.646697 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877116 -26.185613 59.559318 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.800505 0.000000 0.000000 0.020854 + 2 H 0.000000 0.000000 -0.768290 0.000000 0.000000 -0.018893 + 3 H 0.000000 0.000000 -5.032215 0.000000 0.000000 -0.001961 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0982854778349380 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0939223981 2.35D-03 1.68D-03 34.4 + 2 -1.0939285419 2.24D-05 1.71D-05 34.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093928541904 + One-electron energy = -2.388396700296 + Two-electron energy = 0.806028948092 + Nuclear repulsion energy = 0.488439210300 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1665 + 2 -0.0765 + 3 0.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.665066D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699965 2 H s 1 0.694287 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.648932D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.986794 3 H s 1 -0.183349 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.294466D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718958 2 H s 1 0.695966 1 H s + 3 0.161224 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.525089864848 0.000000000000 0.000000000000 + 0.000000000000 60.525089864848 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006377 4.590761 0.000000 + + 2 2 0 0 -1.961674 -0.645397 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961674 -0.645397 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928907 -25.544199 60.055158 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.890385 0.000000 0.000000 0.017687 + 2 H 0.000000 0.000000 -0.943918 0.000000 0.000000 -0.013640 + 3 H 0.000000 0.000000 -4.946467 0.000000 0.000000 -0.004047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0939285419040572 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0919468279 2.97D-03 2.16D-03 34.4 + 2 -1.0919624478 1.13D-04 8.07D-05 34.4 + 3 -1.0919624716 2.99D-06 2.32D-06 34.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091962471599 + One-electron energy = -2.423726692073 + Two-electron energy = 0.828980278479 + Nuclear repulsion energy = 0.502783941995 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1726 + 2 -0.0755 + 3 0.0162 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.725560D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695806 2 H s 1 0.682001 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.550359D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.970122 3 H s 1 -0.265053 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.619073D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.726354 2 H s 1 0.681640 1 H s + 3 0.230126 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.521990295646 0.000000000000 0.000000000000 + 0.000000000000 60.521990295646 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.017116 4.092315 -0.000000 + + 2 2 0 0 -1.966623 -0.643732 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966623 -0.643732 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.973353 -25.012115 60.052083 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.950808 0.000000 0.000000 0.015210 + 2 H 0.000000 0.000000 -1.113427 0.000000 0.000000 -0.004967 + 3 H 0.000000 0.000000 -4.837381 0.000000 0.000000 -0.010243 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0919624715991798 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2920322303 1.58D-04 1.19D-04 34.4 + 2 -1.2920322430 1.15D-06 1.15D-06 34.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.292032243029 + One-electron energy = -2.569396542696 + Two-electron energy = 0.753635564632 + Nuclear repulsion energy = 0.523728735036 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2973 + 2 -0.0802 + 3 0.1431 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.972932D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656370 2 H s 3 0.656367 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.024660D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999993 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.430547D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771783 2 H s 3 -0.771770 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.727142192351 0.000000000000 0.000000000000 + 0.000000000000 59.727142192351 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000015 -5.965738 0.000000 + + 2 2 0 0 -2.042820 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042820 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377545 -36.241565 59.263406 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.965919 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.269027 0.000000 0.000000 0.128223 + 3 H 0.000000 0.000000 -4.696892 0.000000 0.000000 -0.128225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2920322430288178 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3400058792 1.59D-04 1.22D-04 34.5 + 2 -1.3400058911 2.82D-07 2.13D-07 34.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.340005891051 + One-electron energy = -2.662467384765 + Two-electron energy = 0.767837043375 + Nuclear repulsion energy = 0.554624450339 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3296 + 2 -0.0802 + 3 0.1865 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.296240D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642143 2 H s 3 0.642142 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.024830D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.865199D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796856 2 H s 3 -0.796848 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.764944847436 0.000000000000 0.000000000000 + 0.000000000000 58.764944847436 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000015 -5.975787 0.000000 + + 2 2 0 0 -2.053542 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053542 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378752 -36.360647 58.308679 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.975887 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.448163 0.000000 0.000000 0.146973 + 3 H 0.000000 0.000000 -4.527723 0.000000 0.000000 -0.146974 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3400058910510704 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3983093300 1.46D-04 1.15D-04 34.5 + 2 -1.3983093392 6.07D-07 4.70D-07 34.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.398309339181 + One-electron energy = -2.783297598870 + Two-electron energy = 0.787625696969 + Nuclear repulsion energy = 0.597362562721 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3703 + 2 -0.0802 + 3 0.2476 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.702730D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624268 2 H s 3 0.624268 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020030D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.475677D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.835077 2 H s 3 -0.835073 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.963325626691 0.000000000000 0.000000000000 + 0.000000000000 57.963325626691 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.991876 -0.000000 + + 2 2 0 0 -2.060393 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060393 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408859 -36.552635 57.513284 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.991926 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.643461 0.000000 0.000000 0.163282 + 3 H 0.000000 0.000000 -4.348465 0.000000 0.000000 -0.163282 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3983093391806680 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4633016052 1.45D-04 1.22D-04 34.5 + 2 -1.4633016131 9.49D-07 7.99D-07 34.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463301613105 + One-electron energy = -2.932281960863 + Two-electron energy = 0.812849584900 + Nuclear repulsion energy = 0.656130762857 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4196 + 2 -0.0801 + 3 0.3315 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.195970D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603243 2 H s 3 0.603243 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008727D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.315266D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893710 2 H s 3 -0.893708 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.776600341350 0.000000000000 0.000000000000 + 0.000000000000 57.776600341350 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.035602 0.000000 + + 2 2 0 0 -2.059983 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059983 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.471519 -37.078244 57.328009 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.035624 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.859176 0.000000 0.000000 0.169334 + 3 H 0.000000 0.000000 -4.176448 0.000000 0.000000 -0.169334 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4633016131048442 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5315026576 5.95D-05 5.94D-05 34.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.531502657592 + One-electron energy = -3.126638987363 + Two-electron energy = 0.846599817697 + Nuclear repulsion energy = 0.748536512074 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4831 + 2 -0.0799 + 3 0.4547 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.831098D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578508 2 H s 3 0.578508 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.991730D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.547488D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.994056 2 H s 3 -0.994055 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.755088542599 0.000000000000 0.000000000000 + 0.000000000000 57.755088542599 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.083085 0.000000 + + 2 2 0 0 -2.049132 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049132 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.570211 -37.653529 57.306664 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.083093 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.092697 0.000000 0.000000 0.149381 + 3 H 0.000000 0.000000 -3.990396 0.000000 0.000000 -0.149381 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5315026575919402 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5823900525 5.38D-05 3.91D-05 34.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582390052454 + One-electron energy = -3.397704908388 + Two-electron energy = 0.892833200605 + Nuclear repulsion energy = 0.922481655329 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5725 + 2 -0.0797 + 3 0.6562 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.725127D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.550439 2 H s 3 0.550439 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.971049D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.561609D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.195669 2 H s 3 -1.195668 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.575948754170 0.000000000000 0.000000000000 + 0.000000000000 56.575948754170 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.061880 0.000000 + + 2 2 0 0 -2.024858 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024858 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.702772 -37.395956 56.136679 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.061884 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.317845 0.000000 0.000000 0.040566 + 3 H 0.000000 0.000000 -3.744039 0.000000 0.000000 -0.040566 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5823900524542753 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840521305 7.65D-05 7.57D-05 34.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584052130483 + One-electron energy = -3.434883964315 + Two-electron energy = 0.891258286814 + Nuclear repulsion energy = 0.959573547018 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5927 + 2 -0.0796 + 3 0.7071 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.927253D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545234 2 H s 3 0.545234 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961384D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.070884D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.253756 2 H s 3 -1.253756 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.194964973999 0.000000000000 0.000000000000 + 0.000000000000 62.194964973999 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.367687 0.000000 + + 2 2 0 0 -2.019036 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019036 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728784 -41.196971 61.712068 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.367688 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516426 0.000000 0.000000 -0.006464 + 3 H 0.000000 0.000000 -3.851262 0.000000 0.000000 0.006464 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840521304834365 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840780638 3.48D-05 3.43D-05 34.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584078063790 + One-electron energy = -3.408798528108 + Two-electron energy = 0.879438734147 + Nuclear repulsion energy = 0.945281730172 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5915 + 2 -0.0796 + 3 0.7040 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915267D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545532 2 H s 3 0.545532 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956462D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.040039D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250153 2 H s 3 -1.250153 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.315520740878 0.000000000000 0.000000000000 + 0.000000000000 69.315520740878 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.727028 -0.000000 + + 2 2 0 0 -2.019380 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019380 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727290 -45.902436 68.777338 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.727029 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.693451 0.000000 0.000000 -0.003350 + 3 H 0.000000 0.000000 -4.033577 0.000000 0.000000 0.003350 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840780637898633 + neb: sum0a,sum0b,sum0,sum0_old= 9.0022531661789612E-003 1.3121008792692018E-002 1.3121008792692018E-002 9.0022531661789612E-003 1 F 2.5000000000000005E-002 + neb: ||,= 0.21002995283194970 0.58923848832690040 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.58923848832690040 1.3121008792692018E-002 9.0022531661789612E-003 + neb: ||,= 3.0606517513016829E-003 9.0022531661789612E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876196 2.80D-05 2.67D-05 35.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087619574 + One-electron energy = -3.407710257194 + Two-electron energy = 0.880054561961 + Nuclear repulsion energy = 0.943568075659 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545822 1 H s 2 0.545822 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957130D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.010183D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246676 1 H s 2 -1.246676 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.555481775073 0.000000000000 0.000000000000 + 0.000000000000 68.555481775073 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.689211 -0.000000 + + 2 2 0 0 -2.019715 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019715 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725833 -45.395068 68.023200 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.017243 0.000000 0.000000 -0.000369 + 2 H 0.000000 0.000000 2.671968 0.000000 0.000000 0.000369 + 3 H 0.000000 0.000000 -6.689211 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840876195738940 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840875125 2.05D-05 1.80D-05 35.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087512459 + One-electron energy = -3.431909714255 + Two-electron energy = 0.892070592918 + Nuclear repulsion energy = 0.955751608877 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.904194D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545808 1 H s 2 0.545808 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962690D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.011621D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246842 1 H s 2 -1.246842 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.161931409780 0.000000000000 0.000000000000 + 0.000000000000 61.161931409780 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.313081 -0.000000 + + 2 2 0 0 -2.019699 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019699 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725901 -40.504524 60.687055 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.829055 0.000000 0.000000 -0.000512 + 2 H 0.000000 0.000000 2.484027 0.000000 0.000000 0.000512 + 3 H 0.000000 0.000000 -6.313082 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840875124593119 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840226405 7.14D-05 6.39D-05 35.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584022640546 + One-electron energy = -3.445974953093 + Two-electron energy = 0.902682746020 + Nuclear repulsion energy = 0.959269566527 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5868 + 2 -0.0797 + 3 0.6919 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.868042D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546719 1 H s 2 0.546719 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969843D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.919330D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.236157 1 H s 2 -1.236158 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.839450246580 0.000000000000 0.000000000000 + 0.000000000000 54.839450246580 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.971446 0.000000 + + 2 2 0 0 -2.020739 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020739 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721333 -36.307739 54.413663 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.666286 0.000000 0.000000 0.008501 + 2 H 0.000000 0.000000 2.305165 0.000000 0.000000 -0.008501 + 3 H 0.000000 0.000000 -5.971451 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840226405457072 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5660580551 1.16D-04 1.15D-04 35.1 + 2 -1.5660580588 4.34D-07 4.29D-07 35.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.566058058805 + One-electron energy = -3.306270298512 + Two-electron energy = 0.889507558896 + Nuclear repulsion energy = 0.850704680811 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5300 + 2 -0.0799 + 3 0.5560 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.300061D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.562724 1 H s 2 0.562724 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994192D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.559925D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.089772 1 H s 2 -1.089776 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.229767233740 0.000000000000 0.000000000000 + 0.000000000000 49.229767233740 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.627914 -0.000000 + + 2 2 0 0 -2.036969 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036969 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.642773 -32.323211 48.847535 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.631568 0.000000 0.000000 0.108319 + 2 H 0.000000 0.000000 1.996374 0.000000 0.000000 -0.108319 + 3 H 0.000000 0.000000 -5.627943 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5660580588052555 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4990362245 2.27D-04 2.02D-04 35.1 + 2 -1.4990362426 1.81D-06 1.60D-06 35.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.499036242623 + One-electron energy = -3.065449889156 + Two-electron energy = 0.848553083941 + Nuclear repulsion energy = 0.717860562592 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4504 + 2 -0.0802 + 3 0.3893 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.504176D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590821 1 H s 2 0.590821 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021044D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.893114D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.938541 1 H s 2 -0.938549 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.403501029013 0.000000000000 0.000000000000 + 0.000000000000 49.403501029013 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.586049 -0.000000 + + 2 2 0 0 -2.055850 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055850 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.518294 -31.854183 49.019920 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.844912 0.000000 0.000000 0.163955 + 2 H 0.000000 0.000000 1.741210 0.000000 0.000000 -0.163955 + 3 H 0.000000 0.000000 -5.586122 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4990362426227981 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4347580490 3.26D-04 2.71D-04 35.1 + 2 -1.4347580921 2.11D-06 1.59D-06 35.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.434758092050 + One-electron energy = -2.902322742272 + Two-electron energy = 0.820152409104 + Nuclear repulsion energy = 0.647412241118 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3972 + 2 -0.0804 + 3 0.2920 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.971740D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612662 1 H s 2 0.612663 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037657D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.920347D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.865194 1 H s 2 -0.865209 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.889868581709 0.000000000000 0.000000000000 + 0.000000000000 49.889868581709 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.562388 -0.000000 + + 2 2 0 0 -2.061239 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061239 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440406 -31.591185 49.502511 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024204 0.000000 0.000000 0.168668 + 2 H 0.000000 0.000000 1.538334 0.000000 0.000000 -0.168668 + 3 H 0.000000 0.000000 -5.562538 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4347580920503371 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3774128968 4.15D-04 3.28D-04 35.2 + 2 -1.3774129740 2.36D-06 1.90D-06 35.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.377412973976 + One-electron energy = -2.777221258540 + Two-electron energy = 0.799277729321 + Nuclear repulsion energy = 0.600530555243 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3555 + 2 -0.0805 + 3 0.2245 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.554530D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630752 1 H s 2 0.630755 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047456D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.244759D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.820175 1 H s 2 -0.820201 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.484695740880 0.000000000000 0.000000000000 + 0.000000000000 50.484695740880 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000055 5.541947 -0.000000 + + 2 2 0 0 -2.058720 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058720 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.394843 -31.365602 50.092720 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.188548 0.000000 0.000000 0.158384 + 2 H 0.000000 0.000000 1.353683 0.000000 0.000000 -0.158383 + 3 H 0.000000 0.000000 -5.542231 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3774129739763632 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3268333617 5.02D-04 3.83D-04 35.2 + 2 -1.3268334854 2.06D-06 1.95D-06 35.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326833485439 + One-electron energy = -2.676549309482 + Two-electron energy = 0.783687969953 + Nuclear repulsion energy = 0.566027854090 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3207 + 2 -0.0805 + 3 0.1741 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.206925D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646077 1 H s 2 0.646083 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051742D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999979 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.740940D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789460 1 H s 2 -0.789507 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.164111494201 0.000000000000 0.000000000000 + 0.000000000000 51.164111494201 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000077 5.521578 0.000000 + + 2 2 0 0 -2.051072 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051072 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375877 -31.142741 50.766861 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.346374 0.000000 0.000000 0.142248 + 2 H 0.000000 0.000000 1.175724 0.000000 0.000000 -0.142244 + 3 H 0.000000 0.000000 -5.522098 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3268334854393138 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2829848825 5.96D-04 4.40D-04 35.3 + 2 -1.2829850700 1.01D-07 8.76D-08 35.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282985069981 + One-electron energy = -2.594786895309 + Two-electron energy = 0.772251453792 + Nuclear repulsion energy = 0.539550371536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2913 + 2 -0.0805 + 3 0.1354 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.912629D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658985 1 H s 2 0.658995 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051163D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999963 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.354479D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767509 1 H s 2 -0.767590 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.915579216958 0.000000000000 0.000000000000 + 0.000000000000 51.915579216958 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000105 5.499919 0.000000 + + 2 2 0 0 -2.040299 -0.649504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040299 -0.649504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380233 -30.908425 51.512494 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.500205 0.000000 0.000000 0.124234 + 2 H 0.000000 0.000000 1.000645 0.000000 0.000000 -0.124228 + 3 H 0.000000 0.000000 -5.500850 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2829850699810259 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2456044311 6.96D-04 5.01D-04 35.3 + 2 -1.2456047041 5.72D-07 4.40D-07 35.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.245604704110 + One-electron energy = -2.528650945420 + Two-electron energy = 0.764182992666 + Nuclear repulsion energy = 0.518863248644 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2663 + 2 -0.0805 + 3 0.1054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.663086D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669694 1 H s 2 0.669712 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046236D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999937 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.053721D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751450 1 H s 2 -0.751586 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.727776432773 0.000000000000 0.000000000000 + 0.000000000000 52.727776432773 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000124 5.476047 -0.000000 + + 2 2 0 0 -2.028024 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028024 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404315 -30.654018 52.318385 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.650762 0.000000 0.000000 0.106437 + 2 H 0.000000 0.000000 0.826920 0.000000 0.000000 -0.106425 + 3 H 0.000000 0.000000 -5.477682 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2456047041097076 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2141390213 8.02D-04 5.69D-04 35.3 + 2 -1.2141394051 1.08D-06 8.21D-07 35.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214139405133 + One-electron energy = -2.475638829508 + Two-electron energy = 0.758881631856 + Nuclear repulsion energy = 0.502617792520 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2452 + 2 -0.0804 + 3 0.0817 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.451824D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678421 1 H s 2 0.678456 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037447D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999895 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.171681D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739546 1 H s 2 -0.739772 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.590577608582 0.000000000000 0.000000000000 + 0.000000000000 53.590577608582 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000130 5.449111 -0.000000 + + 2 2 0 0 -2.015488 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015488 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.443971 -30.372698 53.174487 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.798298 0.000000 0.000000 0.089998 + 2 H 0.000000 0.000000 0.653635 0.000000 0.000000 -0.089977 + 3 H 0.000000 0.000000 -5.451934 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2141394051326087 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1878719705 9.12D-04 6.56D-04 35.4 + 2 -1.1878724923 1.59D-06 1.21D-06 35.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.187872492262 + One-electron energy = -2.433710388376 + Two-electron energy = 0.755894163259 + Nuclear repulsion energy = 0.489943732856 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2273 + 2 -0.0803 + 3 0.0629 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.273247D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685395 1 H s 2 0.685456 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025129D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999825 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.293495D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730656 1 H s 2 -0.731028 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.495233702572 0.000000000000 0.000000000000 + 0.000000000000 54.495233702572 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000112 5.418198 -0.000000 + + 2 2 0 0 -2.003556 -0.649416 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003556 -0.649416 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494642 -30.058591 54.072119 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.942942 0.000000 0.000000 0.075441 + 2 H 0.000000 0.000000 0.480062 0.000000 0.000000 -0.075404 + 3 H 0.000000 0.000000 -5.423005 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1878724922615707 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1660628099 1.02D-03 7.43D-04 35.4 + 2 -1.1660634980 2.08D-06 1.61D-06 35.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166063497987 + One-electron energy = -2.401229373596 + Two-electron energy = 0.754893710110 + Nuclear repulsion energy = 0.480272165499 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2123 + 2 -0.0801 + 3 0.0479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.122586D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690836 1 H s 2 0.690943 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009321D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999710 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.790035D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723983 1 H s 2 -0.724592 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.433938146607 0.000000000000 0.000000000000 + 0.000000000000 55.433938146607 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000054 5.382232 -0.000000 + + 2 2 0 0 -1.992776 -0.649344 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992776 -0.649344 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551805 -29.706680 55.003535 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.084724 0.000000 0.000000 0.062867 + 2 H 0.000000 0.000000 0.305612 0.000000 0.000000 -0.062803 + 3 H 0.000000 0.000000 -5.390336 0.000000 0.000000 -0.000064 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1660634979869009 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1480373434 1.13D-03 8.28D-04 35.4 + 2 -1.1480382274 2.60D-06 2.08D-06 35.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148038227351 + One-electron energy = -2.376946608364 + Two-electron energy = 0.755665866589 + Nuclear repulsion energy = 0.473242514425 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1996 + 2 -0.0799 + 3 0.0358 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.996004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694953 1 H s 2 0.695134 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989588D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999521 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.580199D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718940 1 H s 2 -0.719934 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.398544766731 0.000000000000 0.000000000000 + 0.000000000000 56.398544766731 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000057 5.339827 0.000000 + + 2 2 0 0 -1.983452 -0.649231 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983452 -0.649231 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.611414 -29.312826 55.960653 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.223505 0.000000 0.000000 0.052157 + 2 H 0.000000 0.000000 0.129884 0.000000 0.000000 -0.052049 + 3 H 0.000000 0.000000 -5.353389 0.000000 0.000000 -0.000108 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1480382273506968 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1332210669 1.24D-03 9.11D-04 35.5 + 2 -1.1332221811 3.27D-06 2.73D-06 35.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133222181070 + One-electron energy = -2.359973276505 + Two-electron energy = 0.758102442067 + Nuclear repulsion energy = 0.468648653369 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1891 + 2 -0.0796 + 3 0.0261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.890597D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697920 1 H s 2 0.698224 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964815D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999212 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.607172D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715063 1 H s 2 -0.716684 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.378408809725 0.000000000000 0.000000000000 + 0.000000000000 57.378408809725 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000223 5.289033 0.000000 + + 2 2 0 0 -1.975715 -0.649055 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975715 -0.649055 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.670266 -28.873887 56.932909 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.358858 0.000000 0.000000 0.043125 + 2 H 0.000000 0.000000 -0.047238 0.000000 0.000000 -0.042944 + 3 H 0.000000 0.000000 -5.311621 0.000000 0.000000 -0.000181 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1332221810696690 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1211335117 1.36D-03 9.96D-04 35.5 + 2 -1.1211349071 4.49D-06 3.84D-06 35.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121134907062 + One-electron energy = -2.349746072325 + Two-electron energy = 0.762203604864 + Nuclear repulsion energy = 0.466407560399 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1804 + 2 -0.0793 + 3 0.0183 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.804319D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699865 1 H s 2 0.700376 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.933015D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998700 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.833389D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711956 1 H s 2 -0.714601 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.356980351920 0.000000000000 0.000000000000 + 0.000000000000 58.356980351920 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000412 5.226866 -0.000000 + + 2 2 0 0 -1.969580 -0.648786 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969580 -0.648786 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726278 -28.387584 57.903882 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.489909 0.000000 0.000000 0.035597 + 2 H 0.000000 0.000000 -0.225507 0.000000 0.000000 -0.035292 + 3 H 0.000000 0.000000 -5.264402 0.000000 0.000000 -0.000305 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1211349070615608 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1114467348 1.54D-03 1.12D-03 35.5 + 2 -1.1114486134 6.34D-06 5.73D-06 35.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111448613380 + One-electron energy = -2.346901912723 + Two-electron energy = 0.768483971396 + Nuclear repulsion energy = 0.466969327947 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1737 + 2 -0.0789 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.736773D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700807 1 H s 2 0.701679 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.890595D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997815 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.246010D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713597 2 H s 1 0.709216 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.211799544703 0.000000000000 0.000000000000 + 0.000000000000 59.211799544703 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000490 5.142569 0.000000 + + 2 2 0 0 -1.965053 -0.648367 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965053 -0.648367 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.778510 -27.799567 58.752065 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.611388 0.000000 0.000000 0.029466 + 2 H 0.000000 0.000000 -0.405637 0.000000 0.000000 -0.028935 + 3 H 0.000000 0.000000 -5.205751 0.000000 0.000000 -0.000530 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1114486133803092 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1036367879 1.72D-03 1.24D-03 35.6 + 2 -1.1036392840 9.20D-06 8.71D-06 35.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103639283954 + One-electron energy = -2.350254397695 + Two-electron energy = 0.776737870496 + Nuclear repulsion energy = 0.469877243245 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1686 + 2 -0.0783 + 3 0.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.686381D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700709 1 H s 2 0.702216 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.833368D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996283 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.286661D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713640 2 H s 1 0.706363 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.057993187813 0.000000000000 0.000000000000 + 0.000000000000 60.057993187813 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000169 5.035034 0.000000 + + 2 2 0 0 -1.961987 -0.647749 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961987 -0.647749 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.828448 -27.188793 59.591688 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.727957 0.000000 0.000000 0.024460 + 2 H 0.000000 0.000000 -0.586101 0.000000 0.000000 -0.023508 + 3 H 0.000000 0.000000 -5.141856 0.000000 0.000000 -0.000951 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1036392839539761 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0975540614 1.97D-03 1.41D-03 35.6 + 2 -1.0975577139 8.89D-06 6.29D-06 35.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097557713858 + One-electron energy = -2.361050169638 + Two-electron energy = 0.787777688767 + Nuclear repulsion energy = 0.475714767013 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1656 + 2 -0.0776 + 3 0.0062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.656134D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699175 1 H s 2 0.701884 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.756033D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993463 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.170205D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714990 2 H s 1 0.702694 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.779078469926 0.000000000000 0.000000000000 + 0.000000000000 60.779078469926 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001236 4.883189 0.000000 + + 2 2 0 0 -1.960501 -0.646843 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960501 -0.646843 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877884 -26.531213 60.307175 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.834181 0.000000 0.000000 0.020472 + 2 H 0.000000 0.000000 -0.766430 0.000000 0.000000 -0.018669 + 3 H 0.000000 0.000000 -5.067750 0.000000 0.000000 -0.001803 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0975577138578629 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0931114686 2.31D-03 1.65D-03 35.7 + 2 -1.0931174245 2.29D-05 1.92D-05 35.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093117424541 + One-electron energy = -2.380608603652 + Two-electron energy = 0.802602867509 + Nuclear repulsion energy = 0.484888311601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1653 + 2 -0.0766 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652944D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700381 2 H s 1 0.695145 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.657376D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987783 3 H s 1 -0.176829 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.979432D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718239 2 H s 1 0.696796 1 H s + 3 0.155413 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.328113879272 0.000000000000 0.000000000000 + 0.000000000000 61.328113879272 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005346 4.649168 0.000000 + + 2 2 0 0 -1.960978 -0.645572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960978 -0.645572 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929417 -25.873446 60.851947 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927609 0.000000 0.000000 0.017314 + 2 H 0.000000 0.000000 -0.945497 0.000000 0.000000 -0.013606 + 3 H 0.000000 0.000000 -4.982112 0.000000 0.000000 -0.003708 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0931174245410733 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908642285 2.93D-03 2.13D-03 35.7 + 2 -1.0908796735 1.27D-04 9.10D-05 35.7 + 3 -1.0908797012 2.79D-06 2.17D-06 35.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090879701192 + One-electron energy = -2.414251626251 + Two-electron energy = 0.824592105529 + Nuclear repulsion energy = 0.498779819531 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1705 + 2 -0.0755 + 3 0.0139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704690D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696560 2 H s 1 0.684189 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.552968D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.972980 3 H s 1 -0.253410 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.389107D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725133 2 H s 1 0.683871 1 H s + 3 0.220331 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.454005268748 0.000000000000 0.000000000000 + 0.000000000000 61.454005268748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015263 4.189962 0.000000 + + 2 2 0 0 -1.965333 -0.643908 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965333 -0.643908 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.977181 -25.319266 60.976861 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.995799 0.000000 0.000000 0.014830 + 2 H 0.000000 0.000000 -1.120075 0.000000 0.000000 -0.005661 + 3 H 0.000000 0.000000 -4.875724 0.000000 0.000000 -0.009169 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0908797011918616 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2883961142 1.56D-04 1.18D-04 35.7 + 2 -1.2883961267 3.93D-07 3.93D-07 35.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288396126707 + One-electron energy = -2.558702053122 + Two-electron energy = 0.750732188624 + Nuclear repulsion energy = 0.519573737791 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2949 + 2 -0.0802 + 3 0.1400 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.948610D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657432 2 H s 3 0.657430 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022203D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.399578D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770066 2 H s 3 -0.770054 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.651254692214 0.000000000000 0.000000000000 + 0.000000000000 60.651254692214 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -6.011327 0.000000 + + 2 2 0 0 -2.041817 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041817 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378562 -36.787394 60.180344 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.011489 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.277546 0.000000 0.000000 0.126637 + 3 H 0.000000 0.000000 -4.733943 0.000000 0.000000 -0.126639 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2883961267069490 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3370582383 1.58D-04 1.21D-04 35.8 + 2 -1.3370582501 4.26D-07 3.40D-07 35.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.337058250076 + One-electron energy = -2.652469688621 + Two-electron energy = 0.764856313701 + Nuclear repulsion energy = 0.550555124844 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3276 + 2 -0.0802 + 3 0.1837 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.276175D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643029 2 H s 3 0.643028 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022419D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.836936D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.795171 2 H s 3 -0.795164 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.747609763304 0.000000000000 0.000000000000 + 0.000000000000 59.747609763304 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.026504 0.000000 + + 2 2 0 0 -2.053016 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053016 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377999 -36.969229 59.283715 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.026591 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.463453 0.000000 0.000000 0.145946 + 3 H 0.000000 0.000000 -4.563138 0.000000 0.000000 -0.145947 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3370582500756578 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3973133766 1.46D-04 1.15D-04 35.8 + 2 -1.3973133857 6.28D-07 4.60D-07 35.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397313385656 + One-electron energy = -2.777035801049 + Two-electron energy = 0.785221059542 + Nuclear repulsion energy = 0.594501355852 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3696 + 2 -0.0802 + 3 0.2464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.695580D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624580 2 H s 3 0.624579 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017725D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.464298D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834332 2 H s 3 -0.834329 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.927885095390 0.000000000000 0.000000000000 + 0.000000000000 58.927885095390 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.043980 0.000000 + + 2 2 0 0 -2.060332 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060332 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408126 -37.179672 58.470355 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.044022 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.666458 0.000000 0.000000 0.163076 + 3 H 0.000000 0.000000 -4.377564 0.000000 0.000000 -0.163076 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3973133856560183 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4627822334 7.03D-05 5.82D-05 35.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462782233448 + One-electron energy = -2.928469993289 + Two-electron energy = 0.811371999145 + Nuclear repulsion energy = 0.654315760696 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.191747D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603418 2 H s 3 0.603418 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007501D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.307623D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893142 2 H s 3 -0.893140 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.384118016878 0.000000000000 0.000000000000 + 0.000000000000 58.384118016878 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.068412 0.000000 + + 2 2 0 0 -2.060021 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060021 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470906 -37.475369 57.930809 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.068433 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.874047 0.000000 0.000000 0.169356 + 3 H 0.000000 0.000000 -4.194386 0.000000 0.000000 -0.169356 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4627822334480398 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5284513954 6.01D-05 5.97D-05 35.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.528451395396 + One-electron energy = -3.115772240784 + Two-electron energy = 0.844529020915 + Nuclear repulsion energy = 0.742791824473 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4797 + 2 -0.0799 + 3 0.4478 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.797440D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579729 2 H s 3 0.579729 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992373D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.478189D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.987938 2 H s 3 -0.987937 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.903853344397 0.000000000000 0.000000000000 + 0.000000000000 57.903853344397 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.089049 0.000000 + + 2 2 0 0 -2.049909 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049909 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.564861 -37.726127 57.454274 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.089057 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.085533 0.000000 0.000000 0.151345 + 3 H 0.000000 0.000000 -4.003524 0.000000 0.000000 -0.151345 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5284513953958314 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5804539579 2.31D-05 1.67D-05 35.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.580453957888 + One-electron energy = -3.373677536883 + Two-electron energy = 0.889239949563 + Nuclear repulsion energy = 0.903983629432 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5641 + 2 -0.0797 + 3 0.6356 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.640819D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.552727 2 H s 3 0.552727 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973116D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.355771D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.173017 2 H s 3 -1.173017 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.467016650191 0.000000000000 0.000000000000 + 0.000000000000 56.467016650191 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.052786 0.000000 + + 2 2 0 0 -2.027287 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027287 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.691431 -37.285788 56.028593 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.052791 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.293531 0.000000 0.000000 0.057035 + 3 H 0.000000 0.000000 -3.759259 0.000000 0.000000 -0.057035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5804539578882344 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840843120 8.27D-05 8.13D-05 35.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084311998 + One-electron energy = -3.430319310196 + Two-electron energy = 0.890701718561 + Nuclear repulsion energy = 0.955533279637 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7026 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.909975D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545664 2 H s 3 0.545664 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961792D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.026450D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.248569 2 H s 3 -1.248568 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.086505134005 0.000000000000 0.000000000000 + 0.000000000000 62.086505134005 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.361516 0.000000 + + 2 2 0 0 -2.019532 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019532 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726627 -41.118416 61.604450 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.361517 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509525 0.000000 0.000000 -0.001989 + 3 H 0.000000 0.000000 -3.851992 0.000000 0.000000 0.001989 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840843119978316 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840872114 3.31D-05 3.07D-05 36.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087211380 + One-electron energy = -3.406894423574 + Two-electron energy = 0.879487740314 + Nuclear repulsion energy = 0.943319471880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5905 + 2 -0.0796 + 3 0.7014 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905239D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545782 2 H s 3 0.545782 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956827D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.014296D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247154 2 H s 3 -1.247154 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.985613769889 0.000000000000 0.000000000000 + 0.000000000000 68.985613769889 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.710492 -0.000000 + + 2 2 0 0 -2.019669 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019669 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726035 -45.680234 68.449993 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.710493 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.682964 0.000000 0.000000 -0.000778 + 3 H 0.000000 0.000000 -4.027528 0.000000 0.000000 0.000778 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840872113799687 + neb: sum0a,sum0b,sum0,sum0_old= 9.0022531661789612E-003 8.9853914343890947E-003 8.9853914343890947E-003 9.0022531661789612E-003 2 T 2.5000000000000005E-002 + neb: imax,Gmax= 228 2.0847058993032321E-002 + + neb: Path Energy # 23 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840876195738940 + neb: 3 -1.5840875124593119 + neb: 4 -1.5840226405457072 + neb: 5 -1.5660580588052555 + neb: 6 -1.4990362426227981 + neb: 7 -1.4347580920503371 + neb: 8 -1.3774129739763632 + neb: 9 -1.3268334854393138 + neb: 10 -1.2829850699810259 + neb: 11 -1.2456047041097076 + neb: 12 -1.2141394051326087 + neb: 13 -1.1878724922615707 + neb: 14 -1.1660634979869009 + neb: 15 -1.1480382273506968 + neb: 16 -1.1332221810696690 + neb: 17 -1.1211349070615608 + neb: 18 -1.1114486133803092 + neb: 19 -1.1036392839539761 + neb: 20 -1.0975577138578629 + neb: 21 -1.0931174245410733 + neb: 22 -1.0908797011918616 + neb: 23 -1.2883961267069490 + neb: 24 -1.3370582500756578 + neb: 25 -1.3973133856560183 + neb: 26 -1.4627822334480398 + neb: 27 -1.5284513953958314 + neb: 28 -1.5804539578882344 + neb: 29 -1.5840843119978316 + neb: 30 -1.5840872113799687 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.125833 +H 0.000000 0.000000 1.413944 +H 0.000000 0.000000 -3.539777 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.026248 +H 0.000000 0.000000 1.314490 +H 0.000000 0.000000 -3.340738 + 3 +energy= -1.584023 +H 0.000000 0.000000 1.940114 +H 0.000000 0.000000 1.219840 +H 0.000000 0.000000 -3.159954 + 3 +energy= -1.566058 +H 0.000000 0.000000 1.921742 +H 0.000000 0.000000 1.056435 +H 0.000000 0.000000 -2.978178 + 3 +energy= -1.499036 +H 0.000000 0.000000 2.034639 +H 0.000000 0.000000 0.921408 +H 0.000000 0.000000 -2.956047 + 3 +energy= -1.434758 +H 0.000000 0.000000 2.129516 +H 0.000000 0.000000 0.814051 +H 0.000000 0.000000 -2.943567 + 3 +energy= -1.377413 +H 0.000000 0.000000 2.216483 +H 0.000000 0.000000 0.716338 +H 0.000000 0.000000 -2.932821 + 3 +energy= -1.326833 +H 0.000000 0.000000 2.300001 +H 0.000000 0.000000 0.622166 +H 0.000000 0.000000 -2.922167 + 3 +energy= -1.282985 +H 0.000000 0.000000 2.381405 +H 0.000000 0.000000 0.529518 +H 0.000000 0.000000 -2.910923 + 3 +energy= -1.245605 +H 0.000000 0.000000 2.461076 +H 0.000000 0.000000 0.437587 +H 0.000000 0.000000 -2.898663 + 3 +energy= -1.214139 +H 0.000000 0.000000 2.539149 +H 0.000000 0.000000 0.345889 +H 0.000000 0.000000 -2.885038 + 3 +energy= -1.187872 +H 0.000000 0.000000 2.615691 +H 0.000000 0.000000 0.254038 +H 0.000000 0.000000 -2.869729 + 3 +energy= -1.166063 +H 0.000000 0.000000 2.690719 +H 0.000000 0.000000 0.161723 +H 0.000000 0.000000 -2.852442 + 3 +energy= -1.148038 +H 0.000000 0.000000 2.764159 +H 0.000000 0.000000 0.068732 +H 0.000000 0.000000 -2.832890 + 3 +energy= -1.133222 +H 0.000000 0.000000 2.835785 +H 0.000000 0.000000 -0.024997 +H 0.000000 0.000000 -2.810788 + 3 +energy= -1.121135 +H 0.000000 0.000000 2.905133 +H 0.000000 0.000000 -0.119333 +H 0.000000 0.000000 -2.785801 + 3 +energy= -1.111449 +H 0.000000 0.000000 2.969417 +H 0.000000 0.000000 -0.214654 +H 0.000000 0.000000 -2.754764 + 3 +energy= -1.103639 +H 0.000000 0.000000 3.031103 +H 0.000000 0.000000 -0.310151 +H 0.000000 0.000000 -2.720952 + 3 +energy= -1.097558 +H 0.000000 0.000000 3.087314 +H 0.000000 0.000000 -0.405577 +H 0.000000 0.000000 -2.681737 + 3 +energy= -1.093117 +H 0.000000 0.000000 3.136754 +H 0.000000 0.000000 -0.500335 +H 0.000000 0.000000 -2.636419 + 3 +energy= -1.090880 +H 0.000000 0.000000 3.172839 +H 0.000000 0.000000 -0.592718 +H 0.000000 0.000000 -2.580121 + 3 +energy= -1.288396 +H 0.000000 0.000000 3.181142 +H 0.000000 0.000000 -0.676048 +H 0.000000 0.000000 -2.505094 + 3 +energy= -1.337058 +H 0.000000 0.000000 3.189133 +H 0.000000 0.000000 -0.774426 +H 0.000000 0.000000 -2.414708 + 3 +energy= -1.397313 +H 0.000000 0.000000 3.198357 +H 0.000000 0.000000 -0.881851 +H 0.000000 0.000000 -2.316506 + 3 +energy= -1.462782 +H 0.000000 0.000000 3.211275 +H 0.000000 0.000000 -0.991702 +H 0.000000 0.000000 -2.219573 + 3 +energy= -1.528451 +H 0.000000 0.000000 3.222189 +H 0.000000 0.000000 -1.103616 +H 0.000000 0.000000 -2.118573 + 3 +energy= -1.580454 +H 0.000000 0.000000 3.202998 +H 0.000000 0.000000 -1.213684 +H 0.000000 0.000000 -1.989314 + 3 +energy= -1.584084 +H 0.000000 0.000000 3.366368 +H 0.000000 0.000000 -1.327983 +H 0.000000 0.000000 -2.038385 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.551038 +H 0.000000 0.000000 -1.419763 +H 0.000000 0.000000 -2.131275 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 23 -1.392836 -1.148038 -1.584088 -1.090880 0.02085 0.00568 0.00014 0.00006 36.0 + ok + + it,converged= 23 F + neb: iteration # 24 + neb: using fixed point + neb: ||,= 3.0577840204811012E-003 8.9853914343890947E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876397 2.79D-05 2.67D-05 36.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087639699 + One-electron energy = -3.407665663442 + Two-electron energy = 0.880045122197 + Nuclear repulsion energy = 0.943532901546 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903506D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545826 1 H s 2 0.545826 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957131D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.009854D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246637 1 H s 2 -1.246637 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.558074769730 0.000000000000 0.000000000000 + 0.000000000000 68.558074769730 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.689335 -0.000000 + + 2 2 0 0 -2.019718 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019718 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725817 -45.396733 68.025773 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.017334 0.000000 0.000000 -0.000337 + 2 H 0.000000 0.000000 2.672002 0.000000 0.000000 0.000337 + 3 H 0.000000 0.000000 -6.689335 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840876396985395 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840875340 2.04D-05 1.78D-05 36.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087533977 + One-electron energy = -3.431870002124 + Two-electron energy = 0.892060460760 + Nuclear repulsion energy = 0.955722007387 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7011 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.904097D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545811 1 H s 2 0.545811 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962689D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.011371D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246813 1 H s 2 -1.246814 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.165284276446 0.000000000000 0.000000000000 + 0.000000000000 61.165284276446 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.313253 -0.000000 + + 2 2 0 0 -2.019701 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019701 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725889 -40.506704 60.690382 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.829162 0.000000 0.000000 -0.000487 + 2 H 0.000000 0.000000 2.484092 0.000000 0.000000 0.000487 + 3 H 0.000000 0.000000 -6.313255 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840875339765099 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840274012 7.17D-05 6.43D-05 36.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584027401239 + One-electron energy = -3.446370153826 + Two-electron energy = 0.902752858048 + Nuclear repulsion energy = 0.959589894539 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5869 + 2 -0.0797 + 3 0.6923 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.869318D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546686 1 H s 2 0.546686 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969822D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.922575D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.236531 1 H s 2 -1.236532 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.832318114573 0.000000000000 0.000000000000 + 0.000000000000 54.832318114573 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.971094 0.000000 + + 2 2 0 0 -2.020702 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020702 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721495 -36.303538 54.406587 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.665825 0.000000 0.000000 0.008190 + 2 H 0.000000 0.000000 2.305274 0.000000 0.000000 -0.008190 + 3 H 0.000000 0.000000 -5.971099 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840274012387450 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5661821711 1.53D-06 1.51D-06 36.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.566182171072 + One-electron energy = -3.307006260787 + Two-electron energy = 0.889655806924 + Nuclear repulsion energy = 0.851168282792 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5302 + 2 -0.0799 + 3 0.5565 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.302261D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.562656 1 H s 2 0.562656 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994157D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.564888D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.090270 1 H s 2 -1.090273 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.213168533400 0.000000000000 0.000000000000 + 0.000000000000 49.213168533400 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.627049 -0.000000 + + 2 2 0 0 -2.036908 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036908 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.643100 -32.313482 48.831065 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.630562 0.000000 0.000000 0.108056 + 2 H 0.000000 0.000000 1.996516 0.000000 0.000000 -0.108056 + 3 H 0.000000 0.000000 -5.627078 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5661821710715360 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4991397420 3.41D-06 3.39D-06 36.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.499139741969 + One-electron energy = -3.065833668599 + Two-electron energy = 0.848649405525 + Nuclear repulsion energy = 0.718044521105 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4505 + 2 -0.0802 + 3 0.3895 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.505131D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590783 1 H s 2 0.590783 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021063D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.894965D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.938691 1 H s 2 -0.938698 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.385733462848 0.000000000000 0.000000000000 + 0.000000000000 49.385733462848 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.585076 -0.000000 + + 2 2 0 0 -2.055833 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055833 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.518444 -31.843315 49.002291 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.844110 0.000000 0.000000 0.163926 + 2 H 0.000000 0.000000 1.741039 0.000000 0.000000 -0.163926 + 3 H 0.000000 0.000000 -5.585149 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4991397419691261 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4348148747 4.70D-06 4.54D-06 36.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.434814874722 + One-electron energy = -2.902543974101 + Two-electron energy = 0.820219561911 + Nuclear repulsion energy = 0.647509537469 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3972 + 2 -0.0804 + 3 0.2921 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.972172D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612643 1 H s 2 0.612644 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037703D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.921088D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.865246 1 H s 2 -0.865261 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.872850462506 0.000000000000 0.000000000000 + 0.000000000000 49.872850462506 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.561426 -0.000000 + + 2 2 0 0 -2.061238 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061238 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440463 -31.580485 49.485625 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.023554 0.000000 0.000000 0.168673 + 2 H 0.000000 0.000000 1.538021 0.000000 0.000000 -0.168672 + 3 H 0.000000 0.000000 -5.561576 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4348148747215261 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3774501212 5.88D-06 5.10D-06 36.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.377450121178 + One-electron energy = -2.777387458107 + Two-electron energy = 0.799334482264 + Nuclear repulsion energy = 0.600602854665 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3555 + 2 -0.0805 + 3 0.2245 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.554791D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630740 1 H s 2 0.630743 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047513D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.245158D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.820200 1 H s 2 -0.820226 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.468348753785 0.000000000000 0.000000000000 + 0.000000000000 50.468348753785 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000055 5.541011 -0.000000 + + 2 2 0 0 -2.058724 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058724 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.394865 -31.355232 50.076500 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.187963 0.000000 0.000000 0.158394 + 2 H 0.000000 0.000000 1.353332 0.000000 0.000000 -0.158393 + 3 H 0.000000 0.000000 -5.541296 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3774501211780081 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3268631980 6.89D-06 5.41D-06 36.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326863197972 + One-electron energy = -2.676695419170 + Two-electron energy = 0.783740611676 + Nuclear repulsion energy = 0.566091609523 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3207 + 2 -0.0805 + 3 0.1741 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.207126D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646068 1 H s 2 0.646074 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051802D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999979 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.741217D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789476 1 H s 2 -0.789523 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.148325885886 0.000000000000 0.000000000000 + 0.000000000000 51.148325885886 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000077 5.520672 0.000000 + + 2 2 0 0 -2.051078 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051078 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375882 -31.132741 50.751198 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.345817 0.000000 0.000000 0.142259 + 2 H 0.000000 0.000000 1.175376 0.000000 0.000000 -0.142256 + 3 H 0.000000 0.000000 -5.521193 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3268631979715235 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2830109588 7.85D-06 5.72D-06 36.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.283010958808 + One-electron energy = -2.594922771378 + Two-electron energy = 0.772301775333 + Nuclear repulsion energy = 0.539610037237 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2913 + 2 -0.0805 + 3 0.1355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.912802D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658978 1 H s 2 0.658987 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051222D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999963 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.354697D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767521 1 H s 2 -0.767602 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.900326695528 0.000000000000 0.000000000000 + 0.000000000000 51.900326695528 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000105 5.499045 0.000000 + + 2 2 0 0 -2.040306 -0.649504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040306 -0.649504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380224 -30.898823 51.497360 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.499665 0.000000 0.000000 0.124246 + 2 H 0.000000 0.000000 1.000313 0.000000 0.000000 -0.124240 + 3 H 0.000000 0.000000 -5.499977 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2830109588076803 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2456277105 9.25D-06 6.83D-06 36.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.245627710508 + One-electron energy = -2.528779462701 + Two-electron energy = 0.764231538510 + Nuclear repulsion energy = 0.518920213683 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2663 + 2 -0.0805 + 3 0.1054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.663241D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669687 1 H s 2 0.669706 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046292D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999937 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.053902D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751459 1 H s 2 -0.751595 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.713075593595 0.000000000000 0.000000000000 + 0.000000000000 52.713075593595 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000124 5.475209 -0.000000 + + 2 2 0 0 -2.028033 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028033 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404294 -30.644846 52.303798 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.650235 0.000000 0.000000 0.106448 + 2 H 0.000000 0.000000 0.826610 0.000000 0.000000 -0.106436 + 3 H 0.000000 0.000000 -5.476845 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2456277105083926 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2141598358 1.08D-05 8.39D-06 36.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214159835841 + One-electron energy = -2.475760992153 + Two-electron energy = 0.758928587894 + Nuclear repulsion energy = 0.502672568418 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2452 + 2 -0.0804 + 3 0.0817 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.451963D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678416 1 H s 2 0.678450 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037497D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999895 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.173205D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739553 1 H s 2 -0.739779 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.576468764273 0.000000000000 0.000000000000 + 0.000000000000 53.576468764273 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000130 5.448311 -0.000000 + + 2 2 0 0 -2.015497 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015497 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.443940 -30.363995 53.160488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.797786 0.000000 0.000000 0.090009 + 2 H 0.000000 0.000000 0.653349 0.000000 0.000000 -0.089988 + 3 H 0.000000 0.000000 -5.451135 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2141598358414365 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1878905548 1.25D-05 1.00D-05 36.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.187890554792 + One-electron energy = -2.433826693915 + Two-electron energy = 0.755939604098 + Nuclear repulsion energy = 0.489996535025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2273 + 2 -0.0803 + 3 0.0629 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.273373D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685390 1 H s 2 0.685451 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025169D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999825 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.294805D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730661 1 H s 2 -0.731034 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.481758608065 0.000000000000 0.000000000000 + 0.000000000000 54.481758608065 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000112 5.417439 -0.000000 + + 2 2 0 0 -2.003565 -0.649416 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003565 -0.649416 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494603 -30.050393 54.058749 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.942445 0.000000 0.000000 0.075451 + 2 H 0.000000 0.000000 0.479804 0.000000 0.000000 -0.075414 + 3 H 0.000000 0.000000 -5.422248 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1878905547921450 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1660794244 1.42D-05 1.17D-05 36.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166079424404 + One-electron energy = -2.401340227896 + Two-electron energy = 0.754937687527 + Nuclear repulsion energy = 0.480323115965 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2123 + 2 -0.0801 + 3 0.0479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.122700D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690832 1 H s 2 0.690939 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009348D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999710 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.791181D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723987 1 H s 2 -0.724597 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.421124369466 0.000000000000 0.000000000000 + 0.000000000000 55.421124369466 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000054 5.381516 -0.000000 + + 2 2 0 0 -1.992784 -0.649344 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992784 -0.649344 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551762 -29.699015 54.990821 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.084242 0.000000 0.000000 0.062877 + 2 H 0.000000 0.000000 0.305383 0.000000 0.000000 -0.062813 + 3 H 0.000000 0.000000 -5.389624 0.000000 0.000000 -0.000064 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1660794244044250 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1480523090 1.61D-05 1.34D-05 36.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148052308977 + One-electron energy = -2.377052519622 + Two-electron energy = 0.755708458288 + Nuclear repulsion energy = 0.473291752358 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1996 + 2 -0.0799 + 3 0.0358 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.996109D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694949 1 H s 2 0.695130 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989598D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999521 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.581225D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718943 1 H s 2 -0.719938 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.386389010940 0.000000000000 0.000000000000 + 0.000000000000 56.386389010940 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000056 5.339156 0.000000 + + 2 2 0 0 -1.983459 -0.649231 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983459 -0.649231 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.611370 -29.305708 55.948591 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.223038 0.000000 0.000000 0.052165 + 2 H 0.000000 0.000000 0.129685 0.000000 0.000000 -0.052057 + 3 H 0.000000 0.000000 -5.352723 0.000000 0.000000 -0.000108 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1480523089766097 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1332347828 1.83D-05 1.53D-05 36.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133234782826 + One-electron energy = -2.360075059453 + Two-electron energy = 0.758143825309 + Nuclear repulsion energy = 0.468696451318 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1891 + 2 -0.0796 + 3 0.0261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.890694D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697917 1 H s 2 0.698221 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964806D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999212 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.608125D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715066 1 H s 2 -0.716688 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.366848577649 0.000000000000 0.000000000000 + 0.000000000000 57.366848577649 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000221 5.288404 0.000000 + + 2 2 0 0 -1.975721 -0.649055 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975721 -0.649055 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.670223 -28.867299 56.921438 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.358403 0.000000 0.000000 0.043132 + 2 H 0.000000 0.000000 -0.047404 0.000000 0.000000 -0.042952 + 3 H 0.000000 0.000000 -5.310999 0.000000 0.000000 -0.000180 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1332347828260154 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1211463644 2.08D-05 1.77D-05 36.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121146364361 + One-electron energy = -2.349844771811 + Two-electron energy = 0.762244082878 + Nuclear repulsion energy = 0.466454324572 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1804 + 2 -0.0793 + 3 0.0183 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.804412D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699863 1 H s 2 0.700374 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.932984D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998700 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.834310D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711958 1 H s 2 -0.714604 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.345895864761 0.000000000000 0.000000000000 + 0.000000000000 58.345895864761 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000410 5.226272 -0.000000 + + 2 2 0 0 -1.969586 -0.648785 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969586 -0.648785 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726238 -28.381481 57.892884 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.489460 0.000000 0.000000 0.035604 + 2 H 0.000000 0.000000 -0.225640 0.000000 0.000000 -0.035300 + 3 H 0.000000 0.000000 -5.263820 0.000000 0.000000 -0.000304 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1211463643606403 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1114592740 2.48D-05 2.15D-05 36.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111459273959 + One-electron energy = -2.347000001905 + Two-electron energy = 0.768524542969 + Nuclear repulsion energy = 0.467016184977 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1737 + 2 -0.0789 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.736866D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700805 1 H s 2 0.701677 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.890534D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997815 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.246946D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713601 2 H s 1 0.709217 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.200935404347 0.000000000000 0.000000000000 + 0.000000000000 59.200935404347 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000487 5.141998 0.000000 + + 2 2 0 0 -1.965058 -0.648366 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965058 -0.648366 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.778477 -27.793823 58.741285 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.610935 0.000000 0.000000 0.029472 + 2 H 0.000000 0.000000 -0.405739 0.000000 0.000000 -0.028942 + 3 H 0.000000 0.000000 -5.205196 0.000000 0.000000 -0.000530 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1114592739585496 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1036494971 2.98D-05 2.62D-05 36.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103649497077 + One-electron energy = -2.350351849636 + Two-electron energy = 0.776778273031 + Nuclear repulsion energy = 0.469924079528 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1686 + 2 -0.0783 + 3 0.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.686476D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700706 1 H s 2 0.702214 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.833272D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996282 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.296621D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713644 2 H s 1 0.706363 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.047292940137 0.000000000000 0.000000000000 + 0.000000000000 60.047292940137 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000164 5.034485 0.000000 + + 2 2 0 0 -1.961992 -0.647747 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961992 -0.647747 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.828425 -27.183429 59.581071 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.727496 0.000000 0.000000 0.024466 + 2 H 0.000000 0.000000 -0.586167 0.000000 0.000000 -0.023515 + 3 H 0.000000 0.000000 -5.141329 0.000000 0.000000 -0.000951 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1036494970774955 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0975683993 3.72D-05 2.63D-05 36.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097568399266 + One-electron energy = -2.361151409154 + Two-electron energy = 0.787819410871 + Nuclear repulsion energy = 0.475763599016 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1656 + 2 -0.0776 + 3 0.0062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.656240D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699173 1 H s 2 0.701882 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.755893D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993463 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.181823D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714995 2 H s 1 0.702693 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.767952531665 0.000000000000 0.000000000000 + 0.000000000000 60.767952531665 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001243 4.882639 0.000000 + + 2 2 0 0 -1.960506 -0.646841 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960506 -0.646841 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877869 -26.526010 60.296135 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.833684 0.000000 0.000000 0.020478 + 2 H 0.000000 0.000000 -0.766454 0.000000 0.000000 -0.018675 + 3 H 0.000000 0.000000 -5.067230 0.000000 0.000000 -0.001803 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0975683992664558 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0931294042 5.55D-05 4.23D-05 36.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093129404172 + One-electron energy = -2.380715776725 + Two-electron energy = 0.802646344846 + Nuclear repulsion energy = 0.484940027707 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1653 + 2 -0.0766 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.653070D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700378 2 H s 1 0.695141 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.657189D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987782 3 H s 1 -0.176849 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.993757D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718247 2 H s 1 0.696794 1 H s + 3 0.155443 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.316162047341 0.000000000000 0.000000000000 + 0.000000000000 61.316162047341 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005357 4.648606 0.000000 + + 2 2 0 0 -1.960982 -0.645569 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960982 -0.645569 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929412 -25.868307 60.840088 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927053 0.000000 0.000000 0.017320 + 2 H 0.000000 0.000000 -0.945465 0.000000 0.000000 -0.013612 + 3 H 0.000000 0.000000 -4.981588 0.000000 0.000000 -0.003707 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0931294041722301 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908954771 4.21D-05 3.24D-05 36.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090895477090 + One-electron energy = -2.414374010861 + Two-electron energy = 0.824640104798 + Nuclear repulsion energy = 0.498838428973 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1705 + 2 -0.0755 + 3 0.0139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704857D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696555 2 H s 1 0.684184 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.552731D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.972979 3 H s 1 -0.253433 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.391088D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725144 2 H s 1 0.683867 1 H s + 3 0.220366 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.440064124663 0.000000000000 0.000000000000 + 0.000000000000 61.440064124663 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015281 4.189358 0.000000 + + 2 2 0 0 -1.965338 -0.643904 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965338 -0.643904 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.977186 -25.313771 60.963028 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.995126 0.000000 0.000000 0.014837 + 2 H 0.000000 0.000000 -1.119969 0.000000 0.000000 -0.005667 + 3 H 0.000000 0.000000 -4.875157 0.000000 0.000000 -0.009170 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0908954770900712 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2884453145 2.22D-06 1.63D-06 37.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288445314462 + One-electron energy = -2.558848467483 + Two-electron energy = 0.750772337676 + Nuclear repulsion energy = 0.519630815345 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2949 + 2 -0.0802 + 3 0.1400 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.948939D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657417 2 H s 3 0.657416 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022237D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.399995D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770089 2 H s 3 -0.770077 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.638202597664 0.000000000000 0.000000000000 + 0.000000000000 60.638202597664 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -6.010683 0.000000 + + 2 2 0 0 -2.041831 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041831 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378547 -36.779655 60.167393 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.010845 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.277418 0.000000 0.000000 0.126659 + 3 H 0.000000 0.000000 -4.733427 0.000000 0.000000 -0.126661 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2884453144620305 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3370929918 1.89D-06 1.57D-06 37.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.337092991770 + One-electron energy = -2.652587836232 + Two-electron energy = 0.764891618945 + Nuclear repulsion energy = 0.550603225517 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3276 + 2 -0.0802 + 3 0.1837 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.276411D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643019 2 H s 3 0.643017 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022447D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.837268D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.795191 2 H s 3 -0.795184 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.735791054060 0.000000000000 0.000000000000 + 0.000000000000 59.735791054060 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.025896 0.000000 + + 2 2 0 0 -2.053022 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053022 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378007 -36.961903 59.271988 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.025983 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.463268 0.000000 0.000000 0.145958 + 3 H 0.000000 0.000000 -4.562715 0.000000 0.000000 -0.145959 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3370929917698340 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3973320271 2.01D-06 1.86D-06 37.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397332027135 + One-electron energy = -2.777132995434 + Two-electron energy = 0.785256129819 + Nuclear repulsion energy = 0.594544838481 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3696 + 2 -0.0802 + 3 0.2465 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.695714D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624574 2 H s 3 0.624574 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017756D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.464511D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834346 2 H s 3 -0.834343 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.914298404908 0.000000000000 0.000000000000 + 0.000000000000 58.914298404908 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.043253 0.000000 + + 2 2 0 0 -2.060333 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060333 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408140 -37.170891 58.456873 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.043296 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.666152 0.000000 0.000000 0.163080 + 3 H 0.000000 0.000000 -4.377144 0.000000 0.000000 -0.163080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3973320271349063 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4628245864 6.83D-05 5.65D-05 37.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462824586375 + One-electron energy = -2.928656128760 + Two-electron energy = 0.811430485802 + Nuclear repulsion energy = 0.654401056582 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4192 + 2 -0.0801 + 3 0.3308 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.192091D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603404 2 H s 3 0.603403 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007535D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.308246D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893188 2 H s 3 -0.893186 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.364410040706 0.000000000000 0.000000000000 + 0.000000000000 58.364410040706 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.067369 0.000000 + + 2 2 0 0 -2.060018 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060018 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470956 -37.462719 57.911254 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.067391 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.873651 0.000000 0.000000 0.169354 + 3 H 0.000000 0.000000 -4.193740 0.000000 0.000000 -0.169354 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4628245863748701 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5285090061 6.11D-05 6.06D-05 37.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.528509006113 + One-electron energy = -3.116022990487 + Two-electron energy = 0.844591514260 + Nuclear repulsion energy = 0.742922470114 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4798 + 2 -0.0799 + 3 0.4479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.798069D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579706 2 H s 3 0.579706 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992381D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.479479D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.988051 2 H s 3 -0.988050 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.889195267352 0.000000000000 0.000000000000 + 0.000000000000 57.889195267352 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.088292 0.000000 + + 2 2 0 0 -2.049895 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049895 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.564961 -37.716918 57.439729 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088301 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.085345 0.000000 0.000000 0.151310 + 3 H 0.000000 0.000000 -4.002956 0.000000 0.000000 -0.151310 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5285090061129165 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5804811428 2.36D-05 1.70D-05 37.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.580481142771 + One-electron energy = -3.373961103728 + Two-electron energy = 0.889281172700 + Nuclear repulsion energy = 0.904198788256 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5642 + 2 -0.0797 + 3 0.6358 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.641826D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.552700 2 H s 3 0.552700 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973090D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.358208D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.173283 2 H s 3 -1.173282 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.469364985050 0.000000000000 0.000000000000 + 0.000000000000 56.469364985050 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.052953 0.000000 + + 2 2 0 0 -2.027258 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027258 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.691568 -37.287808 56.030923 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.052958 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.293854 0.000000 0.000000 0.056848 + 3 H 0.000000 0.000000 -3.759104 0.000000 0.000000 -0.056848 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5804811427710936 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840845588 8.26D-05 8.12D-05 37.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084558783 + One-electron energy = -3.430224882378 + Two-electron energy = 0.890683051307 + Nuclear repulsion energy = 0.955457272287 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7026 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.909690D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545671 2 H s 3 0.545671 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961794D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.025717D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.248483 2 H s 3 -1.248483 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.090172817759 0.000000000000 0.000000000000 + 0.000000000000 62.090172817759 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.361698 0.000000 + + 2 2 0 0 -2.019541 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019541 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726591 -41.120729 61.608090 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.361698 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509553 0.000000 0.000000 -0.001916 + 3 H 0.000000 0.000000 -3.852146 0.000000 0.000000 0.001916 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840845587834362 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840872709 3.31D-05 3.08D-05 37.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087270921 + One-electron energy = -3.406833718879 + Two-electron energy = 0.879475174037 + Nuclear repulsion energy = 0.943271273920 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5905 + 2 -0.0796 + 3 0.7014 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905061D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545787 2 H s 3 0.545787 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956828D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.013840D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247101 2 H s 3 -1.247101 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.988901258100 0.000000000000 0.000000000000 + 0.000000000000 68.988901258100 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.710649 -0.000000 + + 2 2 0 0 -2.019674 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019674 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726012 -45.682338 68.453255 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.710649 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.683003 0.000000 0.000000 -0.000733 + 3 H 0.000000 0.000000 -4.027646 0.000000 0.000000 0.000733 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840872709212137 + neb: sum0a,sum0b,sum0,sum0_old= 8.9853914343890947E-003 8.9513060315228859E-003 8.9513060315228859E-003 8.9853914343890947E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 228 2.0575619853493047E-002 + + neb: Path Energy # 24 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840876396985395 + neb: 3 -1.5840875339765099 + neb: 4 -1.5840274012387450 + neb: 5 -1.5661821710715360 + neb: 6 -1.4991397419691261 + neb: 7 -1.4348148747215261 + neb: 8 -1.3774501211780081 + neb: 9 -1.3268631979715235 + neb: 10 -1.2830109588076803 + neb: 11 -1.2456277105083926 + neb: 12 -1.2141598358414365 + neb: 13 -1.1878905547921450 + neb: 14 -1.1660794244044250 + neb: 15 -1.1480523089766097 + neb: 16 -1.1332347828260154 + neb: 17 -1.1211463643606403 + neb: 18 -1.1114592739585496 + neb: 19 -1.1036494970774955 + neb: 20 -1.0975683992664558 + neb: 21 -1.0931294041722301 + neb: 22 -1.0908954770900712 + neb: 23 -1.2884453144620305 + neb: 24 -1.3370929917698340 + neb: 25 -1.3973320271349063 + neb: 26 -1.4628245863748701 + neb: 27 -1.5285090061129165 + neb: 28 -1.5804811427710936 + neb: 29 -1.5840845587834362 + neb: 30 -1.5840872709212137 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.125881 +H 0.000000 0.000000 1.413962 +H 0.000000 0.000000 -3.539842 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.026305 +H 0.000000 0.000000 1.314524 +H 0.000000 0.000000 -3.340829 + 3 +energy= -1.584027 +H 0.000000 0.000000 1.939870 +H 0.000000 0.000000 1.219898 +H 0.000000 0.000000 -3.159768 + 3 +energy= -1.566182 +H 0.000000 0.000000 1.921210 +H 0.000000 0.000000 1.056510 +H 0.000000 0.000000 -2.977720 + 3 +energy= -1.499140 +H 0.000000 0.000000 2.034215 +H 0.000000 0.000000 0.921318 +H 0.000000 0.000000 -2.955532 + 3 +energy= -1.434815 +H 0.000000 0.000000 2.129172 +H 0.000000 0.000000 0.813886 +H 0.000000 0.000000 -2.943058 + 3 +energy= -1.377450 +H 0.000000 0.000000 2.216174 +H 0.000000 0.000000 0.716152 +H 0.000000 0.000000 -2.932326 + 3 +energy= -1.326863 +H 0.000000 0.000000 2.299706 +H 0.000000 0.000000 0.621982 +H 0.000000 0.000000 -2.921688 + 3 +energy= -1.283011 +H 0.000000 0.000000 2.381119 +H 0.000000 0.000000 0.529342 +H 0.000000 0.000000 -2.910462 + 3 +energy= -1.245628 +H 0.000000 0.000000 2.460797 +H 0.000000 0.000000 0.437423 +H 0.000000 0.000000 -2.898220 + 3 +energy= -1.214160 +H 0.000000 0.000000 2.538878 +H 0.000000 0.000000 0.345737 +H 0.000000 0.000000 -2.884615 + 3 +energy= -1.187891 +H 0.000000 0.000000 2.615428 +H 0.000000 0.000000 0.253901 +H 0.000000 0.000000 -2.869329 + 3 +energy= -1.166079 +H 0.000000 0.000000 2.690464 +H 0.000000 0.000000 0.161602 +H 0.000000 0.000000 -2.852065 + 3 +energy= -1.148052 +H 0.000000 0.000000 2.763912 +H 0.000000 0.000000 0.068626 +H 0.000000 0.000000 -2.832538 + 3 +energy= -1.133235 +H 0.000000 0.000000 2.835544 +H 0.000000 0.000000 -0.025085 +H 0.000000 0.000000 -2.810458 + 3 +energy= -1.121146 +H 0.000000 0.000000 2.904896 +H 0.000000 0.000000 -0.119403 +H 0.000000 0.000000 -2.785492 + 3 +energy= -1.111459 +H 0.000000 0.000000 2.969178 +H 0.000000 0.000000 -0.214708 +H 0.000000 0.000000 -2.754470 + 3 +energy= -1.103649 +H 0.000000 0.000000 3.030859 +H 0.000000 0.000000 -0.310186 +H 0.000000 0.000000 -2.720673 + 3 +energy= -1.097568 +H 0.000000 0.000000 3.087051 +H 0.000000 0.000000 -0.405590 +H 0.000000 0.000000 -2.681462 + 3 +energy= -1.093129 +H 0.000000 0.000000 3.136460 +H 0.000000 0.000000 -0.500318 +H 0.000000 0.000000 -2.636142 + 3 +energy= -1.090895 +H 0.000000 0.000000 3.172483 +H 0.000000 0.000000 -0.592662 +H 0.000000 0.000000 -2.579821 + 3 +energy= -1.288445 +H 0.000000 0.000000 3.180801 +H 0.000000 0.000000 -0.675980 +H 0.000000 0.000000 -2.504821 + 3 +energy= -1.337093 +H 0.000000 0.000000 3.188811 +H 0.000000 0.000000 -0.774328 +H 0.000000 0.000000 -2.414484 + 3 +energy= -1.397332 +H 0.000000 0.000000 3.197973 +H 0.000000 0.000000 -0.881689 +H 0.000000 0.000000 -2.316284 + 3 +energy= -1.462825 +H 0.000000 0.000000 3.210724 +H 0.000000 0.000000 -0.991493 +H 0.000000 0.000000 -2.219231 + 3 +energy= -1.528509 +H 0.000000 0.000000 3.221789 +H 0.000000 0.000000 -1.103517 +H 0.000000 0.000000 -2.118272 + 3 +energy= -1.580481 +H 0.000000 0.000000 3.203086 +H 0.000000 0.000000 -1.213855 +H 0.000000 0.000000 -1.989231 + 3 +energy= -1.584085 +H 0.000000 0.000000 3.366465 +H 0.000000 0.000000 -1.327998 +H 0.000000 0.000000 -2.038467 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.551121 +H 0.000000 0.000000 -1.419784 +H 0.000000 0.000000 -2.131338 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 24 -1.392895 -1.148052 -1.584088 -1.090895 0.02058 0.00566 0.00028 0.00012 37.2 + ok + + it,converged= 24 F + neb: iteration # 25 + neb: using fixed point + neb: ||,= 0.11631789313545918 0.33994711592206289 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877357 2.58D-05 2.47D-05 37.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735711 + One-electron energy = -3.407063267102 + Two-electron energy = 0.879854324888 + Nuclear repulsion energy = 0.943121206503 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902404D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545853 1 H s 2 0.545853 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957085D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007030D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246309 1 H s 2 -1.246309 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.654318039953 0.000000000000 0.000000000000 + 0.000000000000 68.654318039953 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.694059 -0.000000 + + 2 2 0 0 -2.019750 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019750 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725679 -45.459958 68.121269 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.019940 0.000000 0.000000 -0.000057 + 2 H 0.000000 0.000000 2.674120 0.000000 0.000000 0.000057 + 3 H 0.000000 0.000000 -6.694060 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877357110152 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877260 1.59D-05 1.38D-05 37.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087725955 + One-electron energy = -3.431112725831 + Two-electron energy = 0.891822379479 + Nuclear repulsion energy = 0.955202620397 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902694D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962628D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007777D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246395 1 H s 2 -1.246396 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.265669655135 0.000000000000 0.000000000000 + 0.000000000000 61.265669655135 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.318466 -0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725713 -40.572550 60.789988 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.832080 0.000000 0.000000 -0.000130 + 2 H 0.000000 0.000000 2.486388 0.000000 0.000000 0.000130 + 3 H 0.000000 0.000000 -6.318467 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877259554322 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840809564 8.23D-05 7.49D-05 37.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080956393 + One-electron energy = -3.453396902890 + Two-electron energy = 0.904083412903 + Nuclear repulsion energy = 0.965232533594 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5891 + 2 -0.0797 + 3 0.6978 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.891160D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546135 1 H s 2 0.546135 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969543D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.978268D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.242969 1 H s 2 -1.242969 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.647217313042 0.000000000000 0.000000000000 + 0.000000000000 54.647217313042 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.961571 -0.000000 + + 2 2 0 0 -2.020074 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020074 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724256 -36.189897 54.222923 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.656194 0.000000 0.000000 0.002782 + 2 H 0.000000 0.000000 2.305381 0.000000 0.000000 -0.002782 + 3 H 0.000000 0.000000 -5.961576 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840809563927518 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5707736232 5.82D-05 5.78D-05 37.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570773623193 + One-electron energy = -3.335908524380 + Two-electron energy = 0.895430049345 + Nuclear repulsion energy = 0.869704851842 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5389 + 2 -0.0799 + 3 0.5763 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.389102D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.559994 1 H s 2 0.559994 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992700D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.762609D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.110317 1 H s 2 -1.110321 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.579935353601 0.000000000000 0.000000000000 + 0.000000000000 48.579935353601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.594002 0.000000 + + 2 2 0 0 -2.034475 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034475 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.655888 -31.942659 48.202749 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.591677 0.000000 0.000000 0.097015 + 2 H 0.000000 0.000000 2.002354 0.000000 0.000000 -0.097015 + 3 H 0.000000 0.000000 -5.594031 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5707736231932647 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5032132198 1.15D-04 1.03D-04 37.6 + 2 -1.5032132244 9.09D-07 8.12D-07 37.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503213224397 + One-electron energy = -3.080960402605 + Two-electron energy = 0.852416059061 + Nuclear repulsion energy = 0.725331119146 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4543 + 2 -0.0802 + 3 0.3969 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.543065D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589305 1 H s 2 0.589305 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021766D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.968780D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944698 1 H s 2 -0.944707 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.709045723185 0.000000000000 0.000000000000 + 0.000000000000 48.709045723185 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000027 5.547986 -0.000000 + + 2 2 0 0 -2.055161 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055161 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.524404 -31.430443 48.330857 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.813099 0.000000 0.000000 0.162723 + 2 H 0.000000 0.000000 1.734966 0.000000 0.000000 -0.162723 + 3 H 0.000000 0.000000 -5.548065 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5032132243972245 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4370627546 1.68D-04 1.40D-04 37.7 + 2 -1.4370627659 1.20D-06 8.40D-07 37.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.437062765883 + One-electron energy = -2.911203732390 + Two-electron energy = 0.822825465111 + Nuclear repulsion energy = 0.651315501396 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3989 + 2 -0.0804 + 3 0.2951 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.989327D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.611913 1 H s 2 0.611914 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039515D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.950553D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.867312 1 H s 2 -0.867329 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.226036496922 0.000000000000 0.000000000000 + 0.000000000000 49.226036496922 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.524803 0.000000 + + 2 2 0 0 -2.061202 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061202 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442714 -31.174621 48.843833 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998591 0.000000 0.000000 0.168851 + 2 H 0.000000 0.000000 1.526378 0.000000 0.000000 -0.168851 + 3 H 0.000000 0.000000 -5.524968 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4370627658827257 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3788854586 2.16D-04 1.71D-04 37.7 + 2 -1.3788854795 1.98D-06 1.84D-06 37.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378885479478 + One-electron energy = -2.783788310961 + Two-electron energy = 0.801516455472 + Nuclear repulsion energy = 0.603386376011 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3565 + 2 -0.0805 + 3 0.2261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.564873D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630298 1 H s 2 0.630299 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049773D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.260590D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821174 1 H s 2 -0.821205 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.847176573012 0.000000000000 0.000000000000 + 0.000000000000 49.847176573012 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000070 5.505331 0.000000 + + 2 2 0 0 -2.058868 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058868 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395745 -30.961387 49.460151 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.165613 0.000000 0.000000 0.158767 + 2 H 0.000000 0.000000 1.340033 0.000000 0.000000 -0.158766 + 3 H 0.000000 0.000000 -5.505646 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3788854794775340 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3279912382 2.63D-04 2.01D-04 37.7 + 2 -1.3279912722 3.19D-06 3.17D-06 37.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.327991272168 + One-electron energy = -2.682282262918 + Two-electron energy = 0.785759108128 + Nuclear repulsion energy = 0.568531882622 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3215 + 2 -0.0805 + 3 0.1752 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.214772D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645732 1 H s 2 0.645735 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054227D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.751769D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.790088 1 H s 2 -0.790143 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.548331796292 0.000000000000 0.000000000000 + 0.000000000000 50.548331796292 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000099 5.486080 -0.000000 + + 2 2 0 0 -2.051306 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051306 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376105 -30.752536 50.155862 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.324590 0.000000 0.000000 0.142676 + 2 H 0.000000 0.000000 1.162066 0.000000 0.000000 -0.142673 + 3 H 0.000000 0.000000 -5.486656 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3279912721678904 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2839874323 3.14D-04 2.31D-04 37.8 + 2 -1.2839874842 3.39D-06 3.39D-06 37.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.283987484168 + One-electron energy = -2.600111273637 + Two-electron energy = 0.774232102472 + Nuclear repulsion energy = 0.541891686997 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2919 + 2 -0.0805 + 3 0.1363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.919350D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658692 1 H s 2 0.658700 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053646D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999959 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.362954D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767965 1 H s 2 -0.768057 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.320327336266 0.000000000000 0.000000000000 + 0.000000000000 51.320327336266 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000127 5.465634 -0.000000 + + 2 2 0 0 -2.040592 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040592 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379915 -30.533405 50.921864 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.479084 0.000000 0.000000 0.124682 + 2 H 0.000000 0.000000 0.987575 0.000000 0.000000 -0.124676 + 3 H 0.000000 0.000000 -5.466659 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2839874841678982 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2464940700 3.68D-04 2.64D-04 37.8 + 2 -1.2464941463 6.00D-06 5.97D-06 37.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.246494146338 + One-electron energy = -2.533690434384 + Two-electron energy = 0.766096416995 + Nuclear repulsion energy = 0.521099871050 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2669 + 2 -0.0805 + 3 0.1061 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.669079D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669439 1 H s 2 0.669456 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048608D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999931 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.060721D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751797 1 H s 2 -0.751951 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.153688656499 0.000000000000 0.000000000000 + 0.000000000000 52.153688656499 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000158 5.443068 -0.000000 + + 2 2 0 0 -2.028355 -0.649484 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028355 -0.649484 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403580 -30.295461 51.748755 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.630182 0.000000 0.000000 0.106882 + 2 H 0.000000 0.000000 0.814675 0.000000 0.000000 -0.106870 + 3 H 0.000000 0.000000 -5.444857 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2464941463384371 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2149297015 4.27D-04 3.03D-04 37.9 + 2 -1.2149298102 5.78D-07 4.27D-07 37.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214929810154 + One-electron energy = -2.480438128908 + Two-electron energy = 0.760737045664 + Nuclear repulsion energy = 0.504771273091 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2457 + 2 -0.0804 + 3 0.0823 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.457239D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678198 1 H s 2 0.678235 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039542D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999885 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.231010D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739815 1 H s 2 -0.740064 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.039034177760 0.000000000000 0.000000000000 + 0.000000000000 53.039034177760 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000149 5.417530 -0.000000 + + 2 2 0 0 -2.015835 -0.649454 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015835 -0.649454 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442746 -30.032012 52.627226 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.778256 0.000000 0.000000 0.090424 + 2 H 0.000000 0.000000 0.642343 0.000000 0.000000 -0.090401 + 3 H 0.000000 0.000000 -5.420599 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2149298101536230 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1885727718 4.89D-04 3.53D-04 37.9 + 2 -1.1885729220 8.59D-07 6.50D-07 37.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.188572921951 + One-electron energy = -2.438292329469 + Two-electron energy = 0.757695776489 + Nuclear repulsion energy = 0.492023631029 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2278 + 2 -0.0803 + 3 0.0634 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.278174D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685200 1 H s 2 0.685266 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026847D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999810 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.344778D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730861 1 H s 2 -0.731267 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.967641635547 0.000000000000 0.000000000000 + 0.000000000000 53.967641635547 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000133 5.388085 -0.000000 + + 2 2 0 0 -2.003902 -0.649407 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003902 -0.649407 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.493126 -29.737114 53.548624 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.923459 0.000000 0.000000 0.075836 + 2 H 0.000000 0.000000 0.469819 0.000000 0.000000 -0.075796 + 3 H 0.000000 0.000000 -5.393278 0.000000 0.000000 -0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1885729219506884 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1666833980 5.54D-04 4.04D-04 37.9 + 2 -1.1666836001 1.14D-06 8.84D-07 37.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166683600132 + One-electron energy = -2.405613227447 + Two-electron energy = 0.756645375784 + Nuclear repulsion energy = 0.482284251531 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2127 + 2 -0.0801 + 3 0.0484 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.127111D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690665 1 H s 2 0.690779 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010529D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999688 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.835338D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724133 1 H s 2 -0.724792 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.931151219462 0.000000000000 0.000000000000 + 0.000000000000 54.931151219462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000078 5.353609 -0.000000 + + 2 2 0 0 -1.993108 -0.649331 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993108 -0.649331 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.550121 -29.405448 54.504652 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.065810 0.000000 0.000000 0.063227 + 2 H 0.000000 0.000000 0.296495 0.000000 0.000000 -0.063160 + 3 H 0.000000 0.000000 -5.362305 0.000000 0.000000 -0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1666836001315648 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1485895884 6.21D-04 4.56D-04 38.0 + 2 -1.1485898544 1.45D-06 1.15D-06 38.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148589854405 + One-electron energy = -2.381156415207 + Two-electron energy = 0.757373123530 + Nuclear repulsion energy = 0.475193437272 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2000 + 2 -0.0799 + 3 0.0362 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.000227D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694798 1 H s 2 0.694991 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990148D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999488 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.621417D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719042 1 H s 2 -0.720109 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.920139935071 0.000000000000 0.000000000000 + 0.000000000000 55.920139935071 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000029 5.312631 0.000000 + + 2 2 0 0 -1.983765 -0.649212 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983765 -0.649212 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609686 -29.032280 55.485962 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.205118 0.000000 0.000000 0.052484 + 2 H 0.000000 0.000000 0.121967 0.000000 0.000000 -0.052370 + 3 H 0.000000 0.000000 -5.327085 0.000000 0.000000 -0.000113 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1485898544045616 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1337188838 6.92D-04 5.08D-04 38.0 + 2 -1.1337192287 1.85D-06 1.51D-06 38.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133719228742 + One-electron energy = -2.364043746998 + Two-electron energy = 0.759775033411 + Nuclear repulsion energy = 0.470549484846 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1895 + 2 -0.0796 + 3 0.0265 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.894643D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697773 1 H s 2 0.698096 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964584D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999163 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.646211D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715120 1 H s 2 -0.716848 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.921821988010 0.000000000000 0.000000000000 + 0.000000000000 56.921821988010 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000188 5.263064 0.000000 + + 2 2 0 0 -1.976009 -0.649028 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976009 -0.649028 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668604 -28.613502 56.479867 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.340862 0.000000 0.000000 0.043423 + 2 H 0.000000 0.000000 -0.053882 0.000000 0.000000 -0.043234 + 3 H 0.000000 0.000000 -5.286980 0.000000 0.000000 -0.000190 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1337192287415765 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1215891847 7.70D-04 5.65D-04 38.0 + 2 -1.1215896265 2.24D-06 1.86D-06 38.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121589626500 + One-electron energy = -2.353720783313 + Two-electron energy = 0.763857223273 + Nuclear repulsion energy = 0.468273933540 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1808 + 2 -0.0793 + 3 0.0187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.808323D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699716 1 H s 2 0.700254 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931835D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998627 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.872090D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711966 1 H s 2 -0.714766 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.917588713646 0.000000000000 0.000000000000 + 0.000000000000 57.917588713646 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000363 5.201747 -0.000000 + + 2 2 0 0 -1.969859 -0.648748 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969859 -0.648748 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724789 -28.145823 57.467902 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.472098 0.000000 0.000000 0.035871 + 2 H 0.000000 0.000000 -0.230842 0.000000 0.000000 -0.035551 + 3 H 0.000000 0.000000 -5.241256 0.000000 0.000000 -0.000320 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1215896264995955 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1118739634 8.78D-04 6.41D-04 38.1 + 2 -1.1118745716 3.46D-06 2.97D-06 38.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111874571575 + One-electron energy = -2.350882777151 + Two-electron energy = 0.770163954688 + Nuclear repulsion energy = 0.468844250888 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1741 + 2 -0.0789 + 3 0.0129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.740930D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700637 1 H s 2 0.701553 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.888236D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997702 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.286840D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713781 2 H s 1 0.709168 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.779896431506 0.000000000000 0.000000000000 + 0.000000000000 58.779896431506 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000408 5.117415 0.000000 + + 2 2 0 0 -1.965326 -0.648316 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965326 -0.648316 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.777309 -27.572139 58.323515 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.593365 0.000000 0.000000 0.029718 + 2 H 0.000000 0.000000 -0.409747 0.000000 0.000000 -0.029161 + 3 H 0.000000 0.000000 -5.183618 0.000000 0.000000 -0.000556 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1118745715750391 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1040499819 9.87D-04 7.16D-04 38.1 + 2 -1.1040508060 5.24D-06 4.63D-06 38.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104050806041 + One-electron energy = -2.354252151966 + Two-electron energy = 0.778444265931 + Nuclear repulsion energy = 0.471757079995 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1691 + 2 -0.0783 + 3 0.0087 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.690913D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700497 1 H s 2 0.702076 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.829745D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996106 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.742985D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713861 2 H s 1 0.706239 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.630868938514 0.000000000000 0.000000000000 + 0.000000000000 59.630868938514 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000027 5.009385 0.000000 + + 2 2 0 0 -1.962266 -0.647682 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962266 -0.647682 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827598 -26.977035 59.167880 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.709526 0.000000 0.000000 0.024694 + 2 H 0.000000 0.000000 -0.588727 0.000000 0.000000 -0.023696 + 3 H 0.000000 0.000000 -5.120800 0.000000 0.000000 -0.000998 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1040508060406697 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0979901795 1.15D-03 8.14D-04 38.1 + 2 -1.0979914058 6.06D-06 5.83D-06 38.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097991405781 + One-electron energy = -2.365263494838 + Two-electron energy = 0.789592859938 + Nuclear repulsion energy = 0.477679229120 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0775 + 3 0.0067 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661580D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698875 1 H s 2 0.701710 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.751484D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993163 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.738515D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715283 2 H s 1 0.702450 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.333309682279 0.000000000000 0.000000000000 + 0.000000000000 60.333309682279 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001550 4.854941 0.000000 + + 2 2 0 0 -1.960819 -0.646759 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960819 -0.646759 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877356 -26.327922 59.864867 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.814198 0.000000 0.000000 0.020701 + 2 H 0.000000 0.000000 -0.767296 0.000000 0.000000 -0.018808 + 3 H 0.000000 0.000000 -5.046902 0.000000 0.000000 -0.001893 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0979914057807734 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0936031005 1.35D-03 9.58D-04 38.2 + 2 -1.0936051104 8.46D-06 8.20D-06 38.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093605110382 + One-electron energy = -2.385166559536 + Two-electron energy = 0.804593392369 + Nuclear repulsion energy = 0.486968056784 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1660 + 2 -0.0765 + 3 0.0077 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.660075D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700141 2 H s 1 0.694653 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.652424D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987221 3 H s 1 -0.180569 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.747338D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718651 2 H s 1 0.696328 1 H s + 3 0.158740 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.848764967433 0.000000000000 0.000000000000 + 0.000000000000 60.848764967433 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005901 4.615242 0.000000 + + 2 2 0 0 -1.961385 -0.645472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961385 -0.645472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928968 -25.678623 60.376320 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.905266 0.000000 0.000000 0.017541 + 2 H 0.000000 0.000000 -0.944142 0.000000 0.000000 -0.013641 + 3 H 0.000000 0.000000 -4.961124 0.000000 0.000000 -0.003900 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0936051103821463 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0915176596 1.66D-03 1.21D-03 38.2 + 2 -1.0915224433 3.46D-05 2.48D-05 38.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091522443325 + One-electron energy = -2.419761364135 + Two-electron energy = 0.827110049896 + Nuclear repulsion energy = 0.501128870915 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1717 + 2 -0.0755 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.716555D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696139 2 H s 1 0.682996 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.551387D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971430 3 H s 1 -0.259826 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.519855D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725821 2 H s 1 0.682655 1 H s + 3 0.225764 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.895738741816 0.000000000000 0.000000000000 + 0.000000000000 60.895738741816 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.016358 4.135123 0.000000 + + 2 2 0 0 -1.966053 -0.643806 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966053 -0.643806 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.975099 -25.133816 60.422929 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.968752 0.000000 0.000000 0.015063 + 2 H 0.000000 0.000000 -1.115697 0.000000 0.000000 -0.005312 + 3 H 0.000000 0.000000 -4.853056 0.000000 0.000000 -0.009751 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0915224433245094 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2903684243 9.20D-05 6.89D-05 38.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290368424298 + One-electron energy = -2.564635204802 + Two-electron energy = 0.752372831630 + Nuclear repulsion energy = 0.521893948873 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2962 + 2 -0.0802 + 3 0.1416 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.961800D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656856 2 H s 3 0.656854 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023603D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.416344D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770995 2 H s 3 -0.770982 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.117968292395 0.000000000000 0.000000000000 + 0.000000000000 60.117968292395 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.984893 0.000000 + + 2 2 0 0 -2.042364 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042364 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378007 -36.470317 59.651198 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.985058 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.272091 0.000000 0.000000 0.127500 + 3 H 0.000000 0.000000 -4.712967 0.000000 0.000000 -0.127502 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2903684242983124 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3384819444 7.75D-05 5.95D-05 38.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338481944357 + One-electron energy = -2.657340287961 + Two-electron energy = 0.766317113358 + Nuclear repulsion energy = 0.552541230246 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3286 + 2 -0.0802 + 3 0.1851 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.285861D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642601 2 H s 3 0.642600 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023597D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.850558D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.795982 2 H s 3 -0.795975 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.260022217882 0.000000000000 0.000000000000 + 0.000000000000 59.260022217882 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.001358 0.000000 + + 2 2 0 0 -2.053272 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053272 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378354 -36.666788 58.799913 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.001446 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.455749 0.000000 0.000000 0.146444 + 3 H 0.000000 0.000000 -4.545696 0.000000 0.000000 -0.146445 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3384819443573166 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3980419241 7.09D-05 5.62D-05 38.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.398041924115 + One-electron energy = -2.780699939271 + Two-electron energy = 0.786524614770 + Nuclear repulsion energy = 0.596133400385 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3701 + 2 -0.0802 + 3 0.2473 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.700809D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624352 2 H s 3 0.624351 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018858D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.472616D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834877 2 H s 3 -0.834873 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.431907658443 0.000000000000 0.000000000000 + 0.000000000000 58.431907658443 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.017446 0.000000 + + 2 2 0 0 -2.060377 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060377 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408663 -36.859653 57.978228 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017490 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.655424 0.000000 0.000000 0.163227 + 3 H 0.000000 0.000000 -4.362066 0.000000 0.000000 -0.163227 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3980419241147450 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4640636392 3.70D-07 3.05D-07 38.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.464063639170 + One-electron energy = -2.934346394346 + Two-electron energy = 0.813261512612 + Nuclear repulsion energy = 0.657021242564 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4202 + 2 -0.0801 + 3 0.3327 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.202176D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602986 2 H s 3 0.602986 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008659D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.326509D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894546 2 H s 3 -0.894544 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.735151847210 0.000000000000 0.000000000000 + 0.000000000000 57.735151847210 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.033905 0.000000 + + 2 2 0 0 -2.059925 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059925 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472423 -37.057772 57.286882 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.033928 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.860578 0.000000 0.000000 0.169299 + 3 H 0.000000 0.000000 -4.173350 0.000000 0.000000 -0.169300 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4640636391695434 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5308689303 1.09D-04 1.05D-04 38.4 + 2 -1.5308689340 6.29D-07 6.04D-07 38.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530868934046 + One-electron energy = -3.126644782347 + Two-electron energy = 0.847302663706 + Nuclear repulsion energy = 0.748473184595 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4824 + 2 -0.0799 + 3 0.4533 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.824043D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578763 2 H s 3 0.578763 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992857D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.532928D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.992766 2 H s 3 -0.992765 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.223973849226 0.000000000000 0.000000000000 + 0.000000000000 57.223973849226 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.053693 0.000000 + + 2 2 0 0 -2.049296 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049296 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.569087 -37.296832 56.779673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.053704 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075884 0.000000 0.000000 0.149802 + 3 H 0.000000 0.000000 -3.977820 0.000000 0.000000 -0.149802 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5308689340459054 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5814236575 3.42D-05 2.46D-05 38.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581423657504 + One-electron energy = -3.384836576822 + Two-electron energy = 0.890976059430 + Nuclear repulsion energy = 0.912436859888 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5679 + 2 -0.0797 + 3 0.6449 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.679298D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551674 2 H s 3 0.551674 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.972217D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.449253D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.183247 2 H s 3 -1.183246 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.473341122642 0.000000000000 0.000000000000 + 0.000000000000 56.473341122642 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.054587 0.000000 + + 2 2 0 0 -2.026179 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026179 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.696642 -37.307601 56.034868 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.054592 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.303509 0.000000 0.000000 0.049729 + 3 H 0.000000 0.000000 -3.751083 0.000000 0.000000 -0.049729 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5814236575037013 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840867335 7.76D-05 7.65D-05 38.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086733544 + One-electron energy = -3.428835228524 + Two-electron energy = 0.890316845071 + Nuclear repulsion energy = 0.954431649910 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906406D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545753 2 H s 3 0.545753 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961746D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017291D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247502 2 H s 3 -1.247502 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.220109255323 0.000000000000 0.000000000000 + 0.000000000000 62.220109255323 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.368347 0.000000 + + 2 2 0 0 -2.019635 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019635 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726180 -41.205379 61.737017 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.368348 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512150 0.000000 0.000000 -0.001076 + 3 H 0.000000 0.000000 -3.856198 0.000000 0.000000 0.001076 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840867335436428 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876388 3.33D-05 3.18D-05 38.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087638806 + One-electron energy = -3.406042013219 + Two-electron energy = 0.879234744654 + Nuclear repulsion energy = 0.942719629759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903509D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545826 2 H s 3 0.545826 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956777D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009862D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246638 2 H s 3 -1.246638 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.106555882999 0.000000000000 0.000000000000 + 0.000000000000 69.106555882999 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.716399 -0.000000 + + 2 2 0 0 -2.019718 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019718 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725818 -45.759549 68.569996 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.716400 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.685534 0.000000 0.000000 -0.000338 + 3 H 0.000000 0.000000 -4.030865 0.000000 0.000000 0.000338 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876388058147 + neb: sum0a,sum0b,sum0,sum0_old= 8.9513060315228859E-003 8.0297668425758084E-003 8.0297668425758084E-003 8.9513060315228859E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 1.9646090895078360E-002 + + neb: Path Energy # 25 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877357110152 + neb: 3 -1.5840877259554322 + neb: 4 -1.5840809563927518 + neb: 5 -1.5707736231932647 + neb: 6 -1.5032132243972245 + neb: 7 -1.4370627658827257 + neb: 8 -1.3788854794775340 + neb: 9 -1.3279912721678904 + neb: 10 -1.2839874841678982 + neb: 11 -1.2464941463384371 + neb: 12 -1.2149298101536230 + neb: 13 -1.1885729219506884 + neb: 14 -1.1666836001315648 + neb: 15 -1.1485898544045616 + neb: 16 -1.1337192287415765 + neb: 17 -1.1215896264995955 + neb: 18 -1.1118745715750391 + neb: 19 -1.1040508060406697 + neb: 20 -1.0979914057807734 + neb: 21 -1.0936051103821463 + neb: 22 -1.0915224433245094 + neb: 23 -1.2903684242983124 + neb: 24 -1.3384819443573166 + neb: 25 -1.3980419241147450 + neb: 26 -1.4640636391695434 + neb: 27 -1.5308689340459054 + neb: 28 -1.5814236575037013 + neb: 29 -1.5840867335436428 + neb: 30 -1.5840876388058147 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.127260 +H 0.000000 0.000000 1.415083 +H 0.000000 0.000000 -3.542342 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.027848 +H 0.000000 0.000000 1.315739 +H 0.000000 0.000000 -3.343588 + 3 +energy= -1.584081 +H 0.000000 0.000000 1.934774 +H 0.000000 0.000000 1.219955 +H 0.000000 0.000000 -3.154729 + 3 +energy= -1.570774 +H 0.000000 0.000000 1.900633 +H 0.000000 0.000000 1.059600 +H 0.000000 0.000000 -2.960233 + 3 +energy= -1.503213 +H 0.000000 0.000000 2.017804 +H 0.000000 0.000000 0.918104 +H 0.000000 0.000000 -2.935908 + 3 +energy= -1.437063 +H 0.000000 0.000000 2.115962 +H 0.000000 0.000000 0.807724 +H 0.000000 0.000000 -2.923686 + 3 +energy= -1.378885 +H 0.000000 0.000000 2.204346 +H 0.000000 0.000000 0.709115 +H 0.000000 0.000000 -2.913461 + 3 +energy= -1.327991 +H 0.000000 0.000000 2.288473 +H 0.000000 0.000000 0.614939 +H 0.000000 0.000000 -2.903412 + 3 +energy= -1.283987 +H 0.000000 0.000000 2.370228 +H 0.000000 0.000000 0.522602 +H 0.000000 0.000000 -2.892830 + 3 +energy= -1.246494 +H 0.000000 0.000000 2.450186 +H 0.000000 0.000000 0.431107 +H 0.000000 0.000000 -2.881293 + 3 +energy= -1.214930 +H 0.000000 0.000000 2.528543 +H 0.000000 0.000000 0.339913 +H 0.000000 0.000000 -2.868456 + 3 +energy= -1.188573 +H 0.000000 0.000000 2.605381 +H 0.000000 0.000000 0.248617 +H 0.000000 0.000000 -2.853999 + 3 +energy= -1.166684 +H 0.000000 0.000000 2.680710 +H 0.000000 0.000000 0.156898 +H 0.000000 0.000000 -2.837608 + 3 +energy= -1.148590 +H 0.000000 0.000000 2.754429 +H 0.000000 0.000000 0.064542 +H 0.000000 0.000000 -2.818971 + 3 +energy= -1.133719 +H 0.000000 0.000000 2.826261 +H 0.000000 0.000000 -0.028513 +H 0.000000 0.000000 -2.797748 + 3 +energy= -1.121590 +H 0.000000 0.000000 2.895708 +H 0.000000 0.000000 -0.122156 +H 0.000000 0.000000 -2.773552 + 3 +energy= -1.111875 +H 0.000000 0.000000 2.959880 +H 0.000000 0.000000 -0.216829 +H 0.000000 0.000000 -2.743051 + 3 +energy= -1.104051 +H 0.000000 0.000000 3.021350 +H 0.000000 0.000000 -0.311541 +H 0.000000 0.000000 -2.709809 + 3 +energy= -1.097991 +H 0.000000 0.000000 3.076740 +H 0.000000 0.000000 -0.406035 +H 0.000000 0.000000 -2.670705 + 3 +energy= -1.093605 +H 0.000000 0.000000 3.124931 +H 0.000000 0.000000 -0.499618 +H 0.000000 0.000000 -2.625313 + 3 +energy= -1.091522 +H 0.000000 0.000000 3.158526 +H 0.000000 0.000000 -0.590401 +H 0.000000 0.000000 -2.568125 + 3 +energy= -1.290368 +H 0.000000 0.000000 3.167155 +H 0.000000 0.000000 -0.673161 +H 0.000000 0.000000 -2.493994 + 3 +energy= -1.338482 +H 0.000000 0.000000 3.175827 +H 0.000000 0.000000 -0.770349 +H 0.000000 0.000000 -2.405478 + 3 +energy= -1.398042 +H 0.000000 0.000000 3.184317 +H 0.000000 0.000000 -0.876012 +H 0.000000 0.000000 -2.308305 + 3 +energy= -1.464064 +H 0.000000 0.000000 3.193016 +H 0.000000 0.000000 -0.984575 +H 0.000000 0.000000 -2.208441 + 3 +energy= -1.530869 +H 0.000000 0.000000 3.203481 +H 0.000000 0.000000 -1.098510 +H 0.000000 0.000000 -2.104971 + 3 +energy= -1.581424 +H 0.000000 0.000000 3.203951 +H 0.000000 0.000000 -1.218964 +H 0.000000 0.000000 -1.984987 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.369983 +H 0.000000 0.000000 -1.329372 +H 0.000000 0.000000 -2.040611 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.554164 +H 0.000000 0.000000 -1.421123 +H 0.000000 0.000000 -2.133041 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 25 -1.395299 -1.148590 -1.584088 -1.091522 0.01965 0.00536 0.01079 0.03889 38.5 + + + it,converged= 25 F + neb: iteration # 26 + neb: using fixed point + neb: ||,= 0.11942479439850177 0.33139090783386232 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877275 2.38D-05 2.28D-05 38.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087727453 + One-electron energy = -3.406594350530 + Two-electron energy = 0.879686632384 + Nuclear repulsion energy = 0.942819990694 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901739D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545870 1 H s 2 0.545870 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957035D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005326D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246111 1 H s 2 -1.246111 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.747964504515 0.000000000000 0.000000000000 + 0.000000000000 68.747964504515 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.698665 -0.000000 + + 2 2 0 0 -2.019769 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019769 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725596 -45.521640 68.214188 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.022390 0.000000 0.000000 0.000112 + 2 H 0.000000 0.000000 2.676275 0.000000 0.000000 -0.000112 + 3 H 0.000000 0.000000 -6.698665 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877274533276 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877381 1.22D-05 1.03D-05 38.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738118 + One-electron energy = -3.430607519755 + Two-electron energy = 0.891643267155 + Nuclear repulsion energy = 0.954876514482 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901962D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545864 1 H s 2 0.545864 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962569D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005901D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246177 1 H s 2 -1.246177 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.349265924932 0.000000000000 0.000000000000 + 0.000000000000 61.349265924932 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.322817 0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725621 -40.627557 60.872935 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.834418 0.000000 0.000000 0.000056 + 2 H 0.000000 0.000000 2.488401 0.000000 0.000000 -0.000056 + 3 H 0.000000 0.000000 -6.322819 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877381180820 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877629 9.35D-05 8.56D-05 38.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087762916 + One-electron energy = -3.457387658147 + Two-electron energy = 0.904919997749 + Nuclear repulsion energy = 0.968379897483 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902752D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545844 1 H s 2 0.545844 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969468D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007935D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246412 1 H s 2 -1.246413 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.486618651516 0.000000000000 0.000000000000 + 0.000000000000 54.486618651516 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.953043 -0.000000 + + 2 2 0 0 -2.019740 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019740 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725713 -36.088288 54.063571 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.649357 0.000000 0.000000 -0.000145 + 2 H 0.000000 0.000000 2.303690 0.000000 0.000000 0.000145 + 3 H 0.000000 0.000000 -5.953048 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840877629155259 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5750340331 1.17D-04 1.17D-04 38.9 + 2 -1.5750340367 3.20D-07 3.16D-07 38.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575034036740 + One-electron energy = -3.366806577318 + Two-electron energy = 0.901503498851 + Nuclear repulsion energy = 0.890269041727 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5483 + 2 -0.0799 + 3 0.5980 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.482942D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.557207 1 H s 2 0.557207 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991047D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.980167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.132867 1 H s 2 -1.132871 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.938838588734 0.000000000000 0.000000000000 + 0.000000000000 47.938838588734 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.560388 0.000000 + + 2 2 0 0 -2.031814 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031814 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.669400 -31.567733 47.566630 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.551325 0.000000 0.000000 0.083588 + 2 H 0.000000 0.000000 2.009095 0.000000 0.000000 -0.083588 + 3 H 0.000000 0.000000 -5.560419 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5750340367400719 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5075150776 1.17D-04 1.05D-04 38.9 + 2 -1.5075150824 9.68D-07 8.69D-07 38.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.507515082395 + One-electron energy = -3.097110949192 + Two-electron energy = 0.856401918195 + Nuclear repulsion energy = 0.733193948602 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4584 + 2 -0.0802 + 3 0.4049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.583929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587727 1 H s 2 0.587727 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022409D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.048936D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.951294 1 H s 2 -0.951304 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.019328824046 0.000000000000 0.000000000000 + 0.000000000000 48.019328824046 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000030 5.510026 0.000000 + + 2 2 0 0 -2.054401 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054401 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.530848 -31.010744 47.646495 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.780846 0.000000 0.000000 0.161289 + 2 H 0.000000 0.000000 1.729266 0.000000 0.000000 -0.161289 + 3 H 0.000000 0.000000 -5.510112 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5075150823954799 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4394685654 1.74D-04 1.44D-04 38.9 + 2 -1.4394685775 1.09D-06 8.93D-07 39.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.439468577480 + One-electron energy = -2.920389035031 + Two-electron energy = 0.825564783294 + Nuclear repulsion energy = 0.655355674257 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4008 + 2 -0.0804 + 3 0.2982 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.007773D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.611130 1 H s 2 0.611130 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041378D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.982382D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.869554 1 H s 2 -0.869574 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.566974719838 0.000000000000 0.000000000000 + 0.000000000000 48.566974719838 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000051 5.487323 0.000000 + + 2 2 0 0 -2.061152 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061152 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.445141 -30.762046 48.189889 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.972739 0.000000 0.000000 0.169019 + 2 H 0.000000 0.000000 1.514766 0.000000 0.000000 -0.169019 + 3 H 0.000000 0.000000 -5.487505 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4394685774803906 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3803864592 2.25D-04 1.78D-04 39.0 + 2 -1.3803864820 8.19D-07 6.44D-07 39.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.380386482007 + One-electron energy = -2.790462942392 + Two-electron energy = 0.803787249586 + Nuclear repulsion energy = 0.606289210800 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3575 + 2 -0.0805 + 3 0.2277 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.575432D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.629834 1 H s 2 0.629836 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.052122D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.276803D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.822200 1 H s 2 -0.822235 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.214408354603 0.000000000000 0.000000000000 + 0.000000000000 49.214408354603 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.468775 -0.000000 + + 2 2 0 0 -2.059015 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059015 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396618 -30.560551 48.832296 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.142631 0.000000 0.000000 0.159151 + 2 H 0.000000 0.000000 1.326493 0.000000 0.000000 -0.159150 + 3 H 0.000000 0.000000 -5.469124 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3803864820070841 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3291465005 2.75D-04 2.10D-04 39.0 + 2 -1.3291465377 4.31D-07 2.99D-07 39.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.329146537733 + One-electron energy = -2.688056592217 + Two-electron energy = 0.787852110544 + Nuclear repulsion energy = 0.571057943939 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3223 + 2 -0.0806 + 3 0.1763 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.222608D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645384 1 H s 2 0.645390 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.056740D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.762611D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.790720 1 H s 2 -0.790779 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.937053132650 0.000000000000 0.000000000000 + 0.000000000000 49.937053132650 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000103 5.450607 -0.000000 + + 2 2 0 0 -2.051537 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051537 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376234 -30.365173 49.549330 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.302842 0.000000 0.000000 0.143101 + 2 H 0.000000 0.000000 1.148402 0.000000 0.000000 -0.143098 + 3 H 0.000000 0.000000 -5.451244 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3291465377329916 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2849793362 3.28D-04 2.42D-04 39.1 + 2 -1.2849793931 5.90D-07 5.82D-07 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.284979393056 + One-electron energy = -2.605463040818 + Two-electron energy = 0.776233291241 + Nuclear repulsion energy = 0.544250356521 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2926 + 2 -0.0806 + 3 0.1371 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.926004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658400 1 H s 2 0.658411 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.056162D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.371367D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.768419 1 H s 2 -0.768520 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.729080062072 0.000000000000 0.000000000000 + 0.000000000000 50.729080062072 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000135 5.431340 -0.000000 + + 2 2 0 0 -2.040880 -0.649499 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040880 -0.649499 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379522 -30.160727 50.335207 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.458019 0.000000 0.000000 0.125123 + 2 H 0.000000 0.000000 0.974449 0.000000 0.000000 -0.125117 + 3 H 0.000000 0.000000 -5.432469 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2849793930559081 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2473726599 3.85D-04 2.78D-04 39.1 + 2 -1.2473727433 8.22D-07 5.95D-07 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.247372743275 + One-electron energy = -2.538759469520 + Two-electron energy = 0.768032097256 + Nuclear repulsion energy = 0.523354628989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2675 + 2 -0.0805 + 3 0.1068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.675002D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669184 1 H s 2 0.669206 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050975D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999925 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.067659D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752144 1 H s 2 -0.752311 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.582907083991 0.000000000000 0.000000000000 + 0.000000000000 51.582907083991 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000158 5.410041 -0.000000 + + 2 2 0 0 -2.028680 -0.649480 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028680 -0.649480 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.402665 -29.938700 51.182405 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.609654 0.000000 0.000000 0.107321 + 2 H 0.000000 0.000000 0.802345 0.000000 0.000000 -0.107308 + 3 H 0.000000 0.000000 -5.411999 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2473727432754771 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2157113926 4.45D-04 3.15D-04 39.1 + 2 -1.2157115110 6.02D-07 4.44D-07 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.215711511021 + One-electron energy = -2.485273951443 + Two-electron energy = 0.762616708704 + Nuclear repulsion energy = 0.506945731718 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2463 + 2 -0.0804 + 3 0.0829 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.462598D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677976 1 H s 2 0.678016 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041682D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999875 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.289917D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740081 1 H s 2 -0.740354 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.489836048206 0.000000000000 0.000000000000 + 0.000000000000 52.489836048206 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000172 5.385849 -0.000000 + + 2 2 0 0 -2.016177 -0.649448 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016177 -0.649448 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.441553 -29.692450 52.082292 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.758242 0.000000 0.000000 0.090844 + 2 H 0.000000 0.000000 0.630944 0.000000 0.000000 -0.090820 + 3 H 0.000000 0.000000 -5.389186 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2157115110209218 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1892676864 5.10D-04 3.66D-04 39.2 + 2 -1.1892678497 8.95D-07 6.76D-07 39.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.189267849715 + One-electron energy = -2.442921618262 + Two-electron energy = 0.759525111656 + Nuclear repulsion energy = 0.494128656891 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2283 + 2 -0.0803 + 3 0.0640 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.283069D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685005 1 H s 2 0.685076 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.028599D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999794 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.395909D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731063 1 H s 2 -0.731506 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.441172113018 0.000000000000 0.000000000000 + 0.000000000000 53.441172113018 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000160 5.357805 0.000000 + + 2 2 0 0 -2.004245 -0.649397 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004245 -0.649397 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.491644 -29.415971 53.026242 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.903969 0.000000 0.000000 0.076226 + 2 H 0.000000 0.000000 0.459447 0.000000 0.000000 -0.076185 + 3 H 0.000000 0.000000 -5.363416 0.000000 0.000000 -0.000041 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1892678497147868 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1673018870 5.77D-04 4.18D-04 39.2 + 2 -1.1673021066 1.18D-06 9.18D-07 39.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.167302106601 + One-electron energy = -2.410058144218 + Two-electron energy = 0.758429129807 + Nuclear repulsion energy = 0.484326907810 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2132 + 2 -0.0801 + 3 0.0488 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.131634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690492 1 H s 2 0.690614 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011758D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999664 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.880809D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724282 1 H s 2 -0.724996 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.427972482719 0.000000000000 0.000000000000 + 0.000000000000 54.427972482719 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000109 5.324738 0.000000 + + 2 2 0 0 -1.993440 -0.649316 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993440 -0.649316 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.548466 -29.103648 54.005380 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.046836 0.000000 0.000000 0.063585 + 2 H 0.000000 0.000000 0.287235 0.000000 0.000000 -0.063515 + 3 H 0.000000 0.000000 -5.334072 0.000000 0.000000 -0.000071 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1673021066005518 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1491438919 6.47D-04 4.71D-04 39.2 + 2 -1.1491441812 1.49D-06 1.19D-06 39.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.149144181161 + One-electron energy = -2.385443612268 + Two-electron energy = 0.759117781703 + Nuclear repulsion energy = 0.477181649405 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2004 + 2 -0.0799 + 3 0.0366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.004485D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694641 1 H s 2 0.694846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990714D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999453 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.663168D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719142 1 H s 2 -0.720289 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.439528302240 0.000000000000 0.000000000000 + 0.000000000000 55.439528302240 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.285087 0.000000 + + 2 2 0 0 -1.984081 -0.649191 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984081 -0.649191 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.607977 -28.750174 55.009082 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.186599 0.000000 0.000000 0.052811 + 2 H 0.000000 0.000000 0.113901 0.000000 0.000000 -0.052693 + 3 H 0.000000 0.000000 -5.300500 0.000000 0.000000 -0.000119 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1491441811607987 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1342224999 7.22D-04 5.26D-04 39.3 + 2 -1.1342228757 1.88D-06 1.54D-06 39.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134222875720 + One-electron energy = -2.368208647444 + Two-electron energy = 0.761490912461 + Nuclear repulsion energy = 0.472494859262 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1899 + 2 -0.0796 + 3 0.0269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.898762D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697622 1 H s 2 0.697963 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964347D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999110 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.686154D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715174 1 H s 2 -0.717018 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.461097264460 0.000000000000 0.000000000000 + 0.000000000000 56.461097264460 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000139 5.236636 -0.000000 + + 2 2 0 0 -1.976309 -0.648999 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976309 -0.648999 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.666952 -28.350587 56.022719 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.322653 0.000000 0.000000 0.043725 + 2 H 0.000000 0.000000 -0.060675 0.000000 0.000000 -0.043526 + 3 H 0.000000 0.000000 -5.261978 0.000000 0.000000 -0.000199 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1342228757202166 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1220537458 8.04D-04 5.84D-04 39.3 + 2 -1.1220542282 2.18D-06 1.83D-06 39.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122054228247 + One-electron energy = -2.357806539118 + Two-electron energy = 0.765560246795 + Nuclear repulsion energy = 0.470192064077 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1812 + 2 -0.0793 + 3 0.0191 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.812435D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699559 1 H s 2 0.700127 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.930648D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998549 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.912086D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711971 1 H s 2 -0.714939 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.472188412666 0.000000000000 0.000000000000 + 0.000000000000 57.472188412666 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000292 5.176053 -0.000000 + + 2 2 0 0 -1.970146 -0.648709 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970146 -0.648709 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723304 -27.900700 57.025960 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.453988 0.000000 0.000000 0.036150 + 2 H 0.000000 0.000000 -0.236314 0.000000 0.000000 -0.035815 + 3 H 0.000000 0.000000 -5.217674 0.000000 0.000000 -0.000335 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1220542282467412 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1123130093 9.16D-04 6.61D-04 39.3 + 2 -1.1123136737 3.17D-06 2.78D-06 39.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.112313673661 + One-electron energy = -2.354990416048 + Two-electron energy = 0.771899137293 + Nuclear repulsion energy = 0.470777605094 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1745 + 2 -0.0789 + 3 0.0133 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.745236D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700458 1 H s 2 0.701421 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.885903D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997580 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.329473D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713977 2 H s 1 0.709112 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.340385919927 0.000000000000 0.000000000000 + 0.000000000000 58.340385919927 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000289 5.091567 0.000000 + + 2 2 0 0 -1.965610 -0.648263 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965610 -0.648263 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.776108 -27.340869 57.887417 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.574956 0.000000 0.000000 0.029978 + 2 H 0.000000 0.000000 -0.413957 0.000000 0.000000 -0.029393 + 3 H 0.000000 0.000000 -5.161000 0.000000 0.000000 -0.000585 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1123136736609780 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1044788931 1.03D-03 7.35D-04 39.4 + 2 -1.1044797939 4.26D-06 3.93D-06 39.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104479793864 + One-electron energy = -2.358396145508 + Two-electron energy = 0.780212839404 + Nuclear repulsion energy = 0.473703512240 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1696 + 2 -0.0783 + 3 0.0092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.695648D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700274 1 H s 2 0.701928 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.826266D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995915 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.224501D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714096 2 H s 1 0.706104 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.193810254166 0.000000000000 0.000000000000 + 0.000000000000 59.193810254166 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000180 4.982879 0.000000 + + 2 2 0 0 -1.962559 -0.647613 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962559 -0.647613 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.826744 -26.760835 58.734215 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.690580 0.000000 0.000000 0.024938 + 2 H 0.000000 0.000000 -0.591386 0.000000 0.000000 -0.023889 + 3 H 0.000000 0.000000 -5.099194 0.000000 0.000000 -0.001048 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1044797938640138 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0984467540 1.19D-03 8.43D-04 39.4 + 2 -1.0984480912 5.41D-06 5.36D-06 39.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098448091189 + One-electron energy = -2.369647954155 + Two-electron energy = 0.791479686359 + Nuclear repulsion energy = 0.479720176606 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1667 + 2 -0.0775 + 3 0.0073 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.667321D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698556 1 H s 2 0.701525 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.746970D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992842 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.341073D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715595 2 H s 1 0.702188 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.874900115260 0.000000000000 0.000000000000 + 0.000000000000 59.874900115260 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001924 4.825594 0.000000 + + 2 2 0 0 -1.961156 -0.646671 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961156 -0.646671 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.876804 -26.119707 59.410017 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.793536 0.000000 0.000000 0.020942 + 2 H 0.000000 0.000000 -0.768102 0.000000 0.000000 -0.018951 + 3 H 0.000000 0.000000 -5.025433 0.000000 0.000000 -0.001991 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0984480911890762 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0941193818 1.39D-03 9.96D-04 39.5 + 2 -1.0941215520 8.10D-06 5.80D-06 39.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094121552015 + One-electron energy = -2.389915476176 + Two-electron energy = 0.806663633651 + Nuclear repulsion energy = 0.489130290510 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1668 + 2 -0.0765 + 3 0.0086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.667597D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699887 2 H s 1 0.694131 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.647912D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.986618 3 H s 1 -0.184474 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.563632D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719089 2 H s 1 0.695825 1 H s + 3 0.162232 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.354805818437 0.000000000000 0.000000000000 + 0.000000000000 60.354805818437 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006582 4.579878 0.000000 + + 2 2 0 0 -1.961817 -0.645369 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961817 -0.645369 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928473 -25.478953 59.886196 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.882106 0.000000 0.000000 0.017782 + 2 H 0.000000 0.000000 -0.942623 0.000000 0.000000 -0.013675 + 3 H 0.000000 0.000000 -4.939483 0.000000 0.000000 -0.004107 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0941215520145273 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0922031492 1.75D-03 1.28D-03 39.5 + 2 -1.0922087975 4.35D-05 3.12D-05 39.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092208797452 + One-electron energy = -2.425549200861 + Two-electron energy = 0.829771631220 + Nuclear repulsion energy = 0.503568772190 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0755 + 3 0.0166 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.729486D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695677 2 H s 1 0.681645 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.550432D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.969664 3 H s 1 -0.266876 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.661961D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.726563 2 H s 1 0.681285 1 H s + 3 0.231686 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.320012360249 0.000000000000 0.000000000000 + 0.000000000000 60.320012360249 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.017486 4.075504 0.000000 + + 2 2 0 0 -1.966853 -0.643705 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966853 -0.643705 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.972392 -24.946629 59.851673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.940666 0.000000 0.000000 0.015309 + 2 H 0.000000 0.000000 -1.110978 0.000000 0.000000 -0.004893 + 3 H 0.000000 0.000000 -4.829688 0.000000 0.000000 -0.010416 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0922087974522681 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2923870029 1.92D-04 1.44D-04 39.5 + 2 -1.2923870216 4.29D-07 4.29D-07 39.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.292387021581 + One-electron energy = -2.570771142521 + Two-electron energy = 0.754083328221 + Nuclear repulsion energy = 0.524300792719 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2975 + 2 -0.0803 + 3 0.1434 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.975306D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656266 2 H s 3 0.656264 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.025105D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999993 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.433584D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771952 2 H s 3 -0.771938 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.566707986119 0.000000000000 0.000000000000 + 0.000000000000 59.566707986119 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000020 -5.957362 0.000000 + + 2 2 0 0 -2.042917 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042917 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377482 -36.141752 59.104217 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.957548 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.266224 0.000000 0.000000 0.128376 + 3 H 0.000000 0.000000 -4.691324 0.000000 0.000000 -0.128378 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2923870215807360 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3399821054 1.63D-04 1.25D-04 39.6 + 2 -1.3399821179 6.69D-07 6.07D-07 39.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.339982117870 + One-electron energy = -2.662510750273 + Two-electron energy = 0.767874631595 + Nuclear repulsion energy = 0.554654000807 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3296 + 2 -0.0802 + 3 0.1865 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.296078D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642150 2 H s 3 0.642149 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.024889D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.864971D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796842 2 H s 3 -0.796834 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.745144323609 0.000000000000 0.000000000000 + 0.000000000000 58.745144323609 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -5.974663 0.000000 + + 2 2 0 0 -2.053538 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053538 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378755 -36.347216 58.289033 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.974763 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.447521 0.000000 0.000000 0.146965 + 3 H 0.000000 0.000000 -4.527242 0.000000 0.000000 -0.146966 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3399821178697799 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3988629716 1.44D-04 1.14D-04 39.6 + 2 -1.3988629805 6.62D-07 4.69D-07 39.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.398862980507 + One-electron energy = -2.784602683322 + Two-electron energy = 0.787880486751 + Nuclear repulsion energy = 0.597859216064 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3707 + 2 -0.0802 + 3 0.2482 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.706708D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624095 2 H s 3 0.624094 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020026D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.482015D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.835493 2 H s 3 -0.835489 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.933111833057 0.000000000000 0.000000000000 + 0.000000000000 57.933111833057 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.990717 0.000000 + + 2 2 0 0 -2.060426 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060426 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409273 -36.538757 57.483305 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.990768 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.644577 0.000000 0.000000 0.163395 + 3 H 0.000000 0.000000 -4.346191 0.000000 0.000000 -0.163396 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3988629805072545 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4652229315 6.40D-05 5.31D-05 39.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.465222931453 + One-electron energy = -2.939634722316 + Two-electron energy = 0.814953795196 + Nuclear repulsion energy = 0.659457995668 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4212 + 2 -0.0801 + 3 0.3344 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.211644D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602595 2 H s 3 0.602595 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.009690D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.343694D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.895827 2 H s 3 -0.895825 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.166289428715 0.000000000000 0.000000000000 + 0.000000000000 57.166289428715 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.003520 0.000000 + + 2 2 0 0 -2.059835 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059835 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.473804 -36.692019 56.722436 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.003543 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.848810 0.000000 0.000000 0.169241 + 3 H 0.000000 0.000000 -4.154733 0.000000 0.000000 -0.169241 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4652229314529501 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5330960253 5.19D-05 4.56D-05 39.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.533096025307 + One-electron energy = -3.136925471332 + Two-electron energy = 0.849945611140 + Nuclear repulsion energy = 0.753883834884 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4849 + 2 -0.0799 + 3 0.4585 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.848993D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577863 2 H s 3 0.577863 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993335D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.584515D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.997348 2 H s 3 -0.997347 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.574515050304 0.000000000000 0.000000000000 + 0.000000000000 56.574515050304 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.019673 -0.000000 + + 2 2 0 0 -2.048712 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048712 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.573049 -36.886093 56.135257 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.019683 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.066344 0.000000 0.000000 0.148289 + 3 H 0.000000 0.000000 -3.953339 0.000000 0.000000 -0.148289 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5330960253074915 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5823101529 3.89D-05 2.97D-05 39.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582310152949 + One-electron energy = -3.397265403861 + Two-electron energy = 0.893031880117 + Nuclear repulsion energy = 0.921923370795 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5721 + 2 -0.0797 + 3 0.6551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.720927D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.550551 2 H s 3 0.550551 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.971371D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.551265D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.194519 2 H s 3 -1.194519 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.383500652812 0.000000000000 0.000000000000 + 0.000000000000 56.383500652812 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.051217 0.000000 + + 2 2 0 0 -2.024979 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024979 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.702213 -37.266799 55.945725 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.051222 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.311539 0.000000 0.000000 0.041427 + 3 H 0.000000 0.000000 -3.739682 0.000000 0.000000 -0.041427 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5823101529489176 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840875636 7.28D-05 7.19D-05 39.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087563627 + One-electron energy = -3.427693867135 + Two-electron energy = 0.889992062085 + Nuclear repulsion energy = 0.953614241423 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7011 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903950D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545814 2 H s 3 0.545815 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961686D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.010994D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246770 2 H s 3 -1.246770 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.347097478568 0.000000000000 0.000000000000 + 0.000000000000 62.347097478568 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.374862 0.000000 + + 2 2 0 0 -2.019706 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019706 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725872 -41.288405 61.863019 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.374863 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.514864 0.000000 0.000000 -0.000450 + 3 H 0.000000 0.000000 -3.859999 0.000000 0.000000 0.000450 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840875636269673 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877343 3.37D-05 3.28D-05 39.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734315 + One-electron energy = -3.405396019865 + Two-electron energy = 0.879019075484 + Nuclear repulsion energy = 0.942289210066 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902439D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545852 2 H s 3 0.545852 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956720D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.007119D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246319 2 H s 3 -1.246319 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.221869506422 0.000000000000 0.000000000000 + 0.000000000000 69.221869506422 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.722044 -0.000000 + + 2 2 0 0 -2.019749 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019749 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725683 -45.835402 68.684414 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.722044 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.688119 0.000000 0.000000 -0.000065 + 3 H 0.000000 0.000000 -4.033925 0.000000 0.000000 0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877343150921 + neb: sum0a,sum0b,sum0,sum0_old= 8.0297668425758084E-003 8.4882441581108723E-003 8.4882441581108723E-003 8.0297668425758084E-003 1 F 2.5000000000000005E-002 + neb: ||,= 0.11942479439850177 0.33139090783386232 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.33139090783386232 8.4882441581108723E-003 8.0297668425758084E-003 + neb: ||,= 2.8906118163488535E-003 8.0297668425758084E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877363 2.58D-05 2.47D-05 40.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736313 + One-electron energy = -3.407052775959 + Two-electron energy = 0.879851626604 + Nuclear repulsion energy = 0.943113413043 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902379D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545854 1 H s 2 0.545854 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957085D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006965D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246301 1 H s 2 -1.246301 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.655391287176 0.000000000000 0.000000000000 + 0.000000000000 68.655391287176 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.694112 -0.000000 + + 2 2 0 0 -2.019751 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019751 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725676 -45.460658 68.122334 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.019972 0.000000 0.000000 -0.000050 + 2 H 0.000000 0.000000 2.674140 0.000000 0.000000 0.000050 + 3 H 0.000000 0.000000 -6.694112 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877363125079 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877267 1.59D-05 1.37D-05 40.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087726708 + One-electron energy = -3.431105761485 + Two-electron energy = 0.891820218591 + Nuclear repulsion energy = 0.955197816186 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902681D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962627D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007743D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246391 1 H s 2 -1.246392 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.266570692252 0.000000000000 0.000000000000 + 0.000000000000 61.266570692252 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.318513 0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725711 -40.573141 60.790882 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.832106 0.000000 0.000000 -0.000127 + 2 H 0.000000 0.000000 2.486408 0.000000 0.000000 0.000127 + 3 H 0.000000 0.000000 -6.318514 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877267079869 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840811441 8.24D-05 7.50D-05 40.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584081144105 + One-electron energy = -3.453449313477 + Two-electron energy = 0.904094341942 + Nuclear repulsion energy = 0.965273827430 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5891 + 2 -0.0797 + 3 0.6979 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.891313D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546131 1 H s 2 0.546131 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969542D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.978659D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.243014 1 H s 2 -1.243014 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.645147564099 0.000000000000 0.000000000000 + 0.000000000000 54.645147564099 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.961461 -0.000000 + + 2 2 0 0 -2.020069 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020069 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724275 -36.188589 54.220869 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.656106 0.000000 0.000000 0.002744 + 2 H 0.000000 0.000000 2.305360 0.000000 0.000000 -0.002744 + 3 H 0.000000 0.000000 -5.961466 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840811441052822 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5708299229 5.83D-05 5.82D-05 40.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570829922882 + One-electron energy = -3.336285019580 + Two-electron energy = 0.895504250178 + Nuclear repulsion energy = 0.869950846520 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5390 + 2 -0.0799 + 3 0.5765 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.390244D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.559959 1 H s 2 0.559959 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992697D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.765233D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.110586 1 H s 2 -1.110589 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.572214317160 0.000000000000 0.000000000000 + 0.000000000000 48.572214317160 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.593598 0.000000 + + 2 2 0 0 -2.034443 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034443 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.656047 -31.938159 48.195088 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.591186 0.000000 0.000000 0.096861 + 2 H 0.000000 0.000000 2.002443 0.000000 0.000000 -0.096862 + 3 H 0.000000 0.000000 -5.593629 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5708299228816018 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5032668473 1.16D-04 1.05D-04 40.2 + 2 -1.5032668519 9.06D-07 8.15D-07 40.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503266851930 + One-electron energy = -3.081158498736 + Two-electron energy = 0.852464654300 + Nuclear repulsion energy = 0.725426992505 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4544 + 2 -0.0802 + 3 0.3970 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.543569D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589286 1 H s 2 0.589286 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021772D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.969765D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944779 1 H s 2 -0.944787 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.700680985657 0.000000000000 0.000000000000 + 0.000000000000 48.700680985657 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000027 5.547528 -0.000000 + + 2 2 0 0 -2.055151 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055151 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.524481 -31.425367 48.322557 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.812705 0.000000 0.000000 0.162706 + 2 H 0.000000 0.000000 1.734902 0.000000 0.000000 -0.162707 + 3 H 0.000000 0.000000 -5.547608 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5032668519303691 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4370927252 1.71D-04 1.43D-04 40.2 + 2 -1.4370927371 1.12D-06 8.57D-07 40.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.437092737062 + One-electron energy = -2.911316341505 + Two-electron energy = 0.822858754972 + Nuclear repulsion energy = 0.651364849471 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3990 + 2 -0.0804 + 3 0.2951 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.989556D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.611903 1 H s 2 0.611904 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039534D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.950947D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.867340 1 H s 2 -0.867357 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.218044877049 0.000000000000 0.000000000000 + 0.000000000000 49.218044877049 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.524351 0.000000 + + 2 2 0 0 -2.061201 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061201 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442733 -31.169627 48.835904 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.998276 0.000000 0.000000 0.168853 + 2 H 0.000000 0.000000 1.526240 0.000000 0.000000 -0.168853 + 3 H 0.000000 0.000000 -5.524516 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4370927370618691 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3789038354 2.23D-04 1.77D-04 40.3 + 2 -1.3789038577 1.27D-06 1.01D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378903857682 + One-electron energy = -2.783869196123 + Two-electron energy = 0.801543895405 + Nuclear repulsion energy = 0.603421443036 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3565 + 2 -0.0805 + 3 0.2261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.565002D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630292 1 H s 2 0.630294 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049791D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.260787D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821187 1 H s 2 -0.821217 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.839507917198 0.000000000000 0.000000000000 + 0.000000000000 49.839507917198 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000064 5.504889 0.000000 + + 2 2 0 0 -2.058870 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058870 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395724 -30.956533 49.452542 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.165334 0.000000 0.000000 0.158771 + 2 H 0.000000 0.000000 1.339870 0.000000 0.000000 -0.158770 + 3 H 0.000000 0.000000 -5.505205 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3789038576824595 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3280051434 2.72D-04 2.08D-04 40.3 + 2 -1.3280051797 1.84D-06 1.80D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.328005179741 + One-electron energy = -2.682351805904 + Two-electron energy = 0.785784412647 + Nuclear repulsion energy = 0.568562213516 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3215 + 2 -0.0805 + 3 0.1752 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.214866D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645726 1 H s 2 0.645732 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054238D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.751899D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.790097 1 H s 2 -0.790150 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.540925494571 0.000000000000 0.000000000000 + 0.000000000000 50.540925494571 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000088 5.485651 -0.000000 + + 2 2 0 0 -2.051309 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051309 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376042 -30.747842 50.148513 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.324327 0.000000 0.000000 0.142681 + 2 H 0.000000 0.000000 1.161901 0.000000 0.000000 -0.142678 + 3 H 0.000000 0.000000 -5.486228 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3280051797406027 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2839992814 3.24D-04 2.40D-04 40.3 + 2 -1.2839993370 4.14D-06 4.13D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.283999336961 + One-electron energy = -2.600175742454 + Two-electron energy = 0.774256434111 + Nuclear repulsion energy = 0.541919971382 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2919 + 2 -0.0805 + 3 0.1363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.919429D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658686 1 H s 2 0.658699 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053645D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999959 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.363054D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767972 1 H s 2 -0.768061 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.313162762223 0.000000000000 0.000000000000 + 0.000000000000 51.313162762223 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000107 5.465219 -0.000000 + + 2 2 0 0 -2.040595 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040595 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379799 -30.528886 50.914755 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.478830 0.000000 0.000000 0.124687 + 2 H 0.000000 0.000000 0.987416 0.000000 0.000000 -0.124681 + 3 H 0.000000 0.000000 -5.466246 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2839993369612537 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2465045417 3.80D-04 2.74D-04 40.4 + 2 -1.2465046232 5.66D-06 5.63D-06 40.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.246504623162 + One-electron energy = -2.533751769439 + Two-electron energy = 0.766120222140 + Nuclear repulsion energy = 0.521126924136 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2669 + 2 -0.0805 + 3 0.1061 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.669150D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669433 1 H s 2 0.669456 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048584D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999931 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.060804D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751804 1 H s 2 -0.751952 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.146768842656 0.000000000000 0.000000000000 + 0.000000000000 52.146768842656 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000124 5.442668 -0.000000 + + 2 2 0 0 -2.028358 -0.649484 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028358 -0.649484 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403379 -30.291132 51.741889 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.629935 0.000000 0.000000 0.106887 + 2 H 0.000000 0.000000 0.814525 0.000000 0.000000 -0.106875 + 3 H 0.000000 0.000000 -5.444460 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2465046231623078 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2149390183 4.40D-04 3.12D-04 40.4 + 2 -1.2149391340 5.96D-07 4.38D-07 40.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214939133984 + One-electron energy = -2.480496186628 + Two-electron energy = 0.760759653500 + Nuclear repulsion energy = 0.504797399144 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2457 + 2 -0.0804 + 3 0.0823 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.457302D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678195 1 H s 2 0.678232 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039571D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999885 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.231714D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739818 1 H s 2 -0.740067 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.032370276807 0.000000000000 0.000000000000 + 0.000000000000 53.032370276807 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.417146 -0.000000 + + 2 2 0 0 -2.015839 -0.649454 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015839 -0.649454 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442732 -30.027887 52.620614 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.778014 0.000000 0.000000 0.090429 + 2 H 0.000000 0.000000 0.642205 0.000000 0.000000 -0.090406 + 3 H 0.000000 0.000000 -5.420219 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2149391339836559 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1885810659 5.04D-04 3.63D-04 40.5 + 2 -1.1885812255 8.84D-07 6.47D-07 40.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.188581225472 + One-electron energy = -2.438348022946 + Two-electron energy = 0.757717823870 + Nuclear repulsion energy = 0.492048973603 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2278 + 2 -0.0803 + 3 0.0635 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.278232D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685197 1 H s 2 0.685263 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026875D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999810 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.345392D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730863 1 H s 2 -0.731269 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.961245280445 0.000000000000 0.000000000000 + 0.000000000000 53.961245280445 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000135 5.387718 -0.000000 + + 2 2 0 0 -2.003906 -0.649407 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003906 -0.649407 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.493109 -29.733207 53.542277 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.923223 0.000000 0.000000 0.075840 + 2 H 0.000000 0.000000 0.469692 0.000000 0.000000 -0.075801 + 3 H 0.000000 0.000000 -5.392916 0.000000 0.000000 -0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1885812254721677 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1666908006 5.71D-04 4.15D-04 40.5 + 2 -1.1666910152 1.17D-06 8.63D-07 40.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166691015221 + One-electron energy = -2.405666853815 + Two-electron energy = 0.756666929553 + Nuclear repulsion energy = 0.482308909041 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2127 + 2 -0.0801 + 3 0.0484 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.127164D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690663 1 H s 2 0.690777 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010556D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999687 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.835889D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724135 1 H s 2 -0.724795 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.925026403062 0.000000000000 0.000000000000 + 0.000000000000 54.925026403062 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.353259 -0.000000 + + 2 2 0 0 -1.993112 -0.649331 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993112 -0.649331 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.550102 -29.401769 54.498575 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.065580 0.000000 0.000000 0.063231 + 2 H 0.000000 0.000000 0.296382 0.000000 0.000000 -0.063164 + 3 H 0.000000 0.000000 -5.361962 0.000000 0.000000 -0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1666910152205126 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1485962483 6.40D-04 4.68D-04 40.5 + 2 -1.1485965308 1.48D-06 1.11D-06 40.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148596530838 + One-electron energy = -2.381208315819 + Two-electron energy = 0.757394268860 + Nuclear repulsion energy = 0.475217516121 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2000 + 2 -0.0799 + 3 0.0362 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.000277D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694797 1 H s 2 0.694989 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990175D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999488 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.621930D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719043 1 H s 2 -0.720112 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.914275211953 0.000000000000 0.000000000000 + 0.000000000000 55.914275211953 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000025 5.312296 0.000000 + + 2 2 0 0 -1.983769 -0.649212 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983769 -0.649212 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609665 -29.028833 55.480143 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.204893 0.000000 0.000000 0.052487 + 2 H 0.000000 0.000000 0.121869 0.000000 0.000000 -0.052374 + 3 H 0.000000 0.000000 -5.326761 0.000000 0.000000 -0.000113 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1485965308384638 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1337249578 7.14D-04 5.22D-04 40.6 + 2 -1.1337253248 1.88D-06 1.46D-06 40.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133725324777 + One-electron energy = -2.364094349327 + Two-electron energy = 0.759795895606 + Nuclear repulsion energy = 0.470573128944 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1895 + 2 -0.0796 + 3 0.0265 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.894692D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697772 1 H s 2 0.698094 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964615D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999162 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.646711D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715121 1 H s 2 -0.716850 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.916183484720 0.000000000000 0.000000000000 + 0.000000000000 56.916183484720 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000182 5.262741 0.000000 + + 2 2 0 0 -1.976013 -0.649028 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976013 -0.649028 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668585 -28.610280 56.474272 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.340640 0.000000 0.000000 0.043427 + 2 H 0.000000 0.000000 -0.053965 0.000000 0.000000 -0.043237 + 3 H 0.000000 0.000000 -5.286674 0.000000 0.000000 -0.000190 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1337253247769572 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1215948052 7.95D-04 5.81D-04 40.6 + 2 -1.1215952765 2.71D-06 2.11D-06 40.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121595276486 + One-electron energy = -2.353770592111 + Two-electron energy = 0.763877986441 + Nuclear repulsion energy = 0.468297329183 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1808 + 2 -0.0793 + 3 0.0187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.808370D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699714 1 H s 2 0.700253 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931881D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998626 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.872604D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711966 1 H s 2 -0.714768 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.912120898156 0.000000000000 0.000000000000 + 0.000000000000 57.912120898156 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000353 5.201433 -0.000000 + + 2 2 0 0 -1.969862 -0.648748 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969862 -0.648748 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724773 -28.142809 57.462477 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.471876 0.000000 0.000000 0.035874 + 2 H 0.000000 0.000000 -0.230909 0.000000 0.000000 -0.035555 + 3 H 0.000000 0.000000 -5.240967 0.000000 0.000000 -0.000320 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1215952764863673 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1118792891 9.05D-04 6.58D-04 40.6 + 2 -1.1118799372 3.69D-06 3.04D-06 40.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111879937246 + One-electron energy = -2.350932963773 + Two-electron energy = 0.770185128093 + Nuclear repulsion energy = 0.468867898434 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1741 + 2 -0.0789 + 3 0.0129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.740978D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700636 1 H s 2 0.701552 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.888319D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997700 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.287413D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713784 2 H s 1 0.709166 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.774485742021 0.000000000000 0.000000000000 + 0.000000000000 58.774485742021 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000390 5.117098 0.000000 + + 2 2 0 0 -1.965330 -0.648316 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965330 -0.648316 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.777298 -27.569289 58.318146 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.593139 0.000000 0.000000 0.029721 + 2 H 0.000000 0.000000 -0.409799 0.000000 0.000000 -0.029164 + 3 H 0.000000 0.000000 -5.183340 0.000000 0.000000 -0.000557 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1118799372455372 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1040552025 1.02D-03 7.32D-04 40.7 + 2 -1.1040560795 5.12D-06 4.46D-06 40.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104056079482 + One-electron energy = -2.354302884384 + Two-electron energy = 0.778465830960 + Nuclear repulsion energy = 0.471780973943 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1691 + 2 -0.0783 + 3 0.0087 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.690961D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700495 1 H s 2 0.702075 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.829907D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996103 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.749841D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713864 2 H s 1 0.706237 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.625466176246 0.000000000000 0.000000000000 + 0.000000000000 59.625466176246 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 5.009060 0.000000 + + 2 2 0 0 -1.962270 -0.647682 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962270 -0.647682 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827595 -26.974360 59.162519 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.709292 0.000000 0.000000 0.024697 + 2 H 0.000000 0.000000 -0.588759 0.000000 0.000000 -0.023698 + 3 H 0.000000 0.000000 -5.120533 0.000000 0.000000 -0.000999 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1040560794817589 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0979957428 1.17D-03 8.35D-04 40.7 + 2 -1.0979970404 6.82D-06 6.49D-06 40.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097997040397 + One-electron energy = -2.365317160297 + Two-electron energy = 0.789615767557 + Nuclear repulsion energy = 0.477704352343 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0775 + 3 0.0067 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661637D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698873 1 H s 2 0.701708 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.751728D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993159 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.747258D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715287 2 H s 1 0.702445 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.327620673482 0.000000000000 0.000000000000 + 0.000000000000 60.327620673482 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001600 4.854582 0.000000 + + 2 2 0 0 -1.960823 -0.646759 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960823 -0.646759 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877363 -26.325336 59.859222 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.813942 0.000000 0.000000 0.020704 + 2 H 0.000000 0.000000 -0.767305 0.000000 0.000000 -0.018810 + 3 H 0.000000 0.000000 -5.046637 0.000000 0.000000 -0.001895 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0979970403967643 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0936093896 1.36D-03 9.74D-04 40.8 + 2 -1.0936114769 8.05D-06 6.48D-06 40.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093611476948 + One-electron energy = -2.385224659873 + Two-electron energy = 0.804618485599 + Nuclear repulsion energy = 0.486994697326 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1660 + 2 -0.0765 + 3 0.0078 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.660158D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700138 2 H s 1 0.694648 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.652550D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987213 3 H s 1 -0.180615 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.758029D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718656 2 H s 1 0.696321 1 H s + 3 0.158787 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.842621696019 0.000000000000 0.000000000000 + 0.000000000000 60.842621696019 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005938 4.614814 0.000000 + + 2 2 0 0 -1.961390 -0.645471 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961390 -0.645471 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928973 -25.676133 60.370225 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.904978 0.000000 0.000000 0.017544 + 2 H 0.000000 0.000000 -0.944123 0.000000 0.000000 -0.013642 + 3 H 0.000000 0.000000 -4.960856 0.000000 0.000000 -0.003903 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0936114769483460 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0915257072 1.67D-03 1.22D-03 40.8 + 2 -1.0915308620 4.31D-05 3.09D-05 40.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091530861999 + One-electron energy = -2.419828919790 + Two-electron energy = 0.827139134576 + Nuclear repulsion energy = 0.501158923215 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1717 + 2 -0.0755 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.716683D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696134 2 H s 1 0.682986 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.551350D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971417 3 H s 1 -0.259880 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.521298D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725828 2 H s 1 0.682645 1 H s + 3 0.225814 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.888560154943 0.000000000000 0.000000000000 + 0.000000000000 60.888560154943 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.016375 4.134573 0.000000 + + 2 2 0 0 -1.966060 -0.643805 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966060 -0.643805 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.975095 -25.131282 60.415806 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.968402 0.000000 0.000000 0.015066 + 2 H 0.000000 0.000000 -1.115636 0.000000 0.000000 -0.005311 + 3 H 0.000000 0.000000 -4.852766 0.000000 0.000000 -0.009756 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0915308619992619 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2903929512 9.83D-05 7.37D-05 40.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290392951215 + One-electron energy = -2.564710557744 + Two-electron energy = 0.752394251985 + Nuclear repulsion energy = 0.521923354544 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2962 + 2 -0.0802 + 3 0.1417 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.961966D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656848 2 H s 3 0.656847 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023650D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999993 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.416555D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771007 2 H s 3 -0.770993 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.111147447787 0.000000000000 0.000000000000 + 0.000000000000 60.111147447787 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000019 -5.984536 0.000000 + + 2 2 0 0 -2.042372 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042372 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377992 -36.466222 59.644430 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.984718 0.000000 0.000000 0.000003 + 2 H 0.000000 0.000000 -1.272017 0.000000 0.000000 0.127510 + 3 H 0.000000 0.000000 -4.712701 0.000000 0.000000 -0.127513 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2903929512154053 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3385006783 8.41D-05 6.46D-05 40.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338500678279 + One-electron energy = -2.657405191088 + Two-electron energy = 0.766336865403 + Nuclear repulsion energy = 0.552567647405 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3286 + 2 -0.0802 + 3 0.1851 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.285990D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642595 2 H s 3 0.642595 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023636D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.850740D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.795993 2 H s 3 -0.795985 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.253527589550 0.000000000000 0.000000000000 + 0.000000000000 59.253527589550 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -6.001012 0.000000 + + 2 2 0 0 -2.053276 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053276 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378365 -36.662739 58.793469 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.001110 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.455645 0.000000 0.000000 0.146450 + 3 H 0.000000 0.000000 -4.545464 0.000000 0.000000 -0.146452 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3385006782794839 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3980531980 7.27D-05 5.77D-05 40.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.398053197989 + One-electron energy = -2.780751334505 + Two-electron energy = 0.786542227055 + Nuclear repulsion energy = 0.596155909461 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3701 + 2 -0.0802 + 3 0.2473 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.700890D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624348 2 H s 3 0.624348 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018888D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.472746D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834885 2 H s 3 -0.834881 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.425556708987 0.000000000000 0.000000000000 + 0.000000000000 58.425556708987 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.017102 0.000000 + + 2 2 0 0 -2.060378 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060378 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408672 -36.855565 57.971926 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017151 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.655289 0.000000 0.000000 0.163229 + 3 H 0.000000 0.000000 -4.361862 0.000000 0.000000 -0.163230 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3980531979892645 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4640784192 3.69D-07 2.91D-07 40.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.464078419225 + One-electron energy = -2.934410718390 + Two-electron energy = 0.813281566406 + Nuclear repulsion energy = 0.657050732759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4202 + 2 -0.0801 + 3 0.3327 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.202297D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602981 2 H s 3 0.602981 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008670D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.326728D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894562 2 H s 3 -0.894560 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.728569851137 0.000000000000 0.000000000000 + 0.000000000000 57.728569851137 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.033556 0.000000 + + 2 2 0 0 -2.059924 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059924 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472440 -37.053552 57.280351 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.033578 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.860447 0.000000 0.000000 0.169299 + 3 H 0.000000 0.000000 -4.173131 0.000000 0.000000 -0.169299 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4640784192252254 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5308923919 8.96D-07 8.48D-07 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530892391879 + One-electron energy = -3.126751868011 + Two-electron energy = 0.847330128818 + Nuclear repulsion energy = 0.748529347313 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4824 + 2 -0.0799 + 3 0.4533 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.824303D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578753 2 H s 3 0.578753 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992862D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.533465D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.992813 2 H s 3 -0.992812 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.217212707576 0.000000000000 0.000000000000 + 0.000000000000 57.217212707576 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.053340 0.000000 + + 2 2 0 0 -2.049290 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049290 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.569128 -37.292558 56.772964 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.053351 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075785 0.000000 0.000000 0.149786 + 3 H 0.000000 0.000000 -3.977565 0.000000 0.000000 -0.149786 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5308923918794668 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5814364367 3.42D-05 2.46D-05 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581436436713 + One-electron energy = -3.385003439721 + Two-electron energy = 0.891004729548 + Nuclear repulsion energy = 0.912562273460 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5680 + 2 -0.0797 + 3 0.6451 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.679846D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551659 2 H s 3 0.551659 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.972207D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.450590D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.183394 2 H s 3 -1.183393 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.471420165885 0.000000000000 0.000000000000 + 0.000000000000 56.471420165885 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.054503 0.000000 + + 2 2 0 0 -2.026164 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026164 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.696716 -37.306578 56.032962 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.054508 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.303595 0.000000 0.000000 0.049623 + 3 H 0.000000 0.000000 -3.750913 0.000000 0.000000 -0.049623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5814364367127891 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840867642 7.76D-05 7.65D-05 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086764187 + One-electron energy = -3.428811486150 + Two-electron energy = 0.890311453440 + Nuclear repulsion energy = 0.954413268523 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906341D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545755 2 H s 3 0.545755 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961746D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017125D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247483 2 H s 3 -1.247483 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.221612990365 0.000000000000 0.000000000000 + 0.000000000000 62.221612990365 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.368423 0.000000 + + 2 2 0 0 -2.019637 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019637 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726172 -41.206348 61.738509 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.368424 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512174 0.000000 0.000000 -0.001059 + 3 H 0.000000 0.000000 -3.856250 0.000000 0.000000 0.001059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840867641869028 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876445 3.33D-05 3.18D-05 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087644503 + One-electron energy = -3.406026921185 + Two-electron energy = 0.879231064423 + Nuclear repulsion energy = 0.942708212259 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903470D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545827 2 H s 3 0.545826 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956777D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009763D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246627 2 H s 3 -1.246627 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.107918457917 0.000000000000 0.000000000000 + 0.000000000000 69.107918457917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.716465 -0.000000 + + 2 2 0 0 -2.019719 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019719 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725813 -45.760435 68.571348 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.716466 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.685559 0.000000 0.000000 -0.000328 + 3 H 0.000000 0.000000 -4.030907 0.000000 0.000000 0.000328 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876445028307 + neb: sum0a,sum0b,sum0,sum0_old= 8.0297668425758084E-003 8.0245721741830436E-003 8.0245721741830436E-003 8.0297668425758084E-003 2 T 2.5000000000000005E-002 + neb: imax,Gmax= 39 1.9638053187499404E-002 + + neb: Path Energy # 26 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877363125079 + neb: 3 -1.5840877267079869 + neb: 4 -1.5840811441052822 + neb: 5 -1.5708299228816018 + neb: 6 -1.5032668519303691 + neb: 7 -1.4370927370618691 + neb: 8 -1.3789038576824595 + neb: 9 -1.3280051797406027 + neb: 10 -1.2839993369612537 + neb: 11 -1.2465046231623078 + neb: 12 -1.2149391339836559 + neb: 13 -1.1885812254721677 + neb: 14 -1.1666910152205126 + neb: 15 -1.1485965308384638 + neb: 16 -1.1337253247769572 + neb: 17 -1.1215952764863673 + neb: 18 -1.1118799372455372 + neb: 19 -1.1040560794817589 + neb: 20 -1.0979970403967643 + neb: 21 -1.0936114769483460 + neb: 22 -1.0915308619992619 + neb: 23 -1.2903929512154053 + neb: 24 -1.3385006782794839 + neb: 25 -1.3980531979892645 + neb: 26 -1.4640784192252254 + neb: 27 -1.5308923918794668 + neb: 28 -1.5814364367127891 + neb: 29 -1.5840867641869028 + neb: 30 -1.5840876445028307 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.127277 +H 0.000000 0.000000 1.415093 +H 0.000000 0.000000 -3.542370 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.027862 +H 0.000000 0.000000 1.315750 +H 0.000000 0.000000 -3.343612 + 3 +energy= -1.584081 +H 0.000000 0.000000 1.934727 +H 0.000000 0.000000 1.219944 +H 0.000000 0.000000 -3.154671 + 3 +energy= -1.570830 +H 0.000000 0.000000 1.900373 +H 0.000000 0.000000 1.059647 +H 0.000000 0.000000 -2.960020 + 3 +energy= -1.503267 +H 0.000000 0.000000 2.017596 +H 0.000000 0.000000 0.918070 +H 0.000000 0.000000 -2.935666 + 3 +energy= -1.437093 +H 0.000000 0.000000 2.115796 +H 0.000000 0.000000 0.807651 +H 0.000000 0.000000 -2.923447 + 3 +energy= -1.378904 +H 0.000000 0.000000 2.204199 +H 0.000000 0.000000 0.709029 +H 0.000000 0.000000 -2.913228 + 3 +energy= -1.328005 +H 0.000000 0.000000 2.288334 +H 0.000000 0.000000 0.614851 +H 0.000000 0.000000 -2.903186 + 3 +energy= -1.283999 +H 0.000000 0.000000 2.370094 +H 0.000000 0.000000 0.522518 +H 0.000000 0.000000 -2.892612 + 3 +energy= -1.246505 +H 0.000000 0.000000 2.450055 +H 0.000000 0.000000 0.431028 +H 0.000000 0.000000 -2.881083 + 3 +energy= -1.214939 +H 0.000000 0.000000 2.528415 +H 0.000000 0.000000 0.339840 +H 0.000000 0.000000 -2.868255 + 3 +energy= -1.188581 +H 0.000000 0.000000 2.605257 +H 0.000000 0.000000 0.248550 +H 0.000000 0.000000 -2.853807 + 3 +energy= -1.166691 +H 0.000000 0.000000 2.680588 +H 0.000000 0.000000 0.156839 +H 0.000000 0.000000 -2.837427 + 3 +energy= -1.148597 +H 0.000000 0.000000 2.754309 +H 0.000000 0.000000 0.064490 +H 0.000000 0.000000 -2.818799 + 3 +energy= -1.133725 +H 0.000000 0.000000 2.826144 +H 0.000000 0.000000 -0.028557 +H 0.000000 0.000000 -2.797587 + 3 +energy= -1.121595 +H 0.000000 0.000000 2.895591 +H 0.000000 0.000000 -0.122192 +H 0.000000 0.000000 -2.773399 + 3 +energy= -1.111880 +H 0.000000 0.000000 2.959760 +H 0.000000 0.000000 -0.216856 +H 0.000000 0.000000 -2.742904 + 3 +energy= -1.104056 +H 0.000000 0.000000 3.021226 +H 0.000000 0.000000 -0.311558 +H 0.000000 0.000000 -2.709669 + 3 +energy= -1.097997 +H 0.000000 0.000000 3.076604 +H 0.000000 0.000000 -0.406040 +H 0.000000 0.000000 -2.670564 + 3 +energy= -1.093611 +H 0.000000 0.000000 3.124779 +H 0.000000 0.000000 -0.499608 +H 0.000000 0.000000 -2.625171 + 3 +energy= -1.091531 +H 0.000000 0.000000 3.158341 +H 0.000000 0.000000 -0.590369 +H 0.000000 0.000000 -2.567972 + 3 +energy= -1.290393 +H 0.000000 0.000000 3.166975 +H 0.000000 0.000000 -0.673122 +H 0.000000 0.000000 -2.493853 + 3 +energy= -1.338501 +H 0.000000 0.000000 3.175649 +H 0.000000 0.000000 -0.770294 +H 0.000000 0.000000 -2.405355 + 3 +energy= -1.398053 +H 0.000000 0.000000 3.184138 +H 0.000000 0.000000 -0.875941 +H 0.000000 0.000000 -2.308197 + 3 +energy= -1.464078 +H 0.000000 0.000000 3.192831 +H 0.000000 0.000000 -0.984506 +H 0.000000 0.000000 -2.208325 + 3 +energy= -1.530892 +H 0.000000 0.000000 3.203294 +H 0.000000 0.000000 -1.098458 +H 0.000000 0.000000 -2.104836 + 3 +energy= -1.581436 +H 0.000000 0.000000 3.203906 +H 0.000000 0.000000 -1.219010 +H 0.000000 0.000000 -1.984897 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.370024 +H 0.000000 0.000000 -1.329385 +H 0.000000 0.000000 -2.040639 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.554199 +H 0.000000 0.000000 -1.421136 +H 0.000000 0.000000 -2.133063 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 26 -1.395334 -1.148597 -1.584088 -1.091531 0.01964 0.00536 0.00013 0.00004 41.1 + ok + + it,converged= 26 F + neb: iteration # 27 + neb: using fixed point + neb: ||,= 2.8896766584891654E-003 8.0245721741830436E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877373 2.57D-05 2.47D-05 41.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737271 + One-electron energy = -3.407032257540 + Two-electron energy = 0.879846306651 + Nuclear repulsion energy = 0.943098213618 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902329D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545855 1 H s 2 0.545855 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957085D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006839D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246287 1 H s 2 -1.246287 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.657531712166 0.000000000000 0.000000000000 + 0.000000000000 68.657531712166 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.694216 -0.000000 + + 2 2 0 0 -2.019752 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019752 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725670 -45.462054 68.124458 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.020035 0.000000 0.000000 -0.000038 + 2 H 0.000000 0.000000 2.674181 0.000000 0.000000 0.000038 + 3 H 0.000000 0.000000 -6.694216 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877372712487 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877281 1.58D-05 1.36D-05 41.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087728118 + One-electron energy = -3.431092082143 + Two-electron energy = 0.891815952771 + Nuclear repulsion energy = 0.955188401255 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902655D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545847 1 H s 2 0.545847 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962626D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007677D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246384 1 H s 2 -1.246384 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.268357945065 0.000000000000 0.000000000000 + 0.000000000000 61.268357945065 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.318605 0.000000 + + 2 2 0 0 -2.019743 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019743 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725708 -40.574313 60.792655 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.832158 0.000000 0.000000 -0.000120 + 2 H 0.000000 0.000000 2.486449 0.000000 0.000000 0.000120 + 3 H 0.000000 0.000000 -6.318607 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877281178092 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840815038 8.27D-05 7.53D-05 41.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584081503845 + One-electron energy = -3.453552170511 + Two-electron energy = 0.904115879341 + Nuclear repulsion energy = 0.965354787326 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5892 + 2 -0.0797 + 3 0.6979 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.891612D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546124 1 H s 2 0.546124 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969540D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.979423D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.243102 1 H s 2 -1.243103 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.641025158225 0.000000000000 0.000000000000 + 0.000000000000 54.641025158225 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.961242 -0.000000 + + 2 2 0 0 -2.020061 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020061 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724313 -36.185982 54.216779 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.655930 0.000000 0.000000 0.002669 + 2 H 0.000000 0.000000 2.305317 0.000000 0.000000 -0.002669 + 3 H 0.000000 0.000000 -5.961247 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840815038448850 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5709422617 5.70D-05 5.68D-05 41.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570942261679 + One-electron energy = -3.337037981966 + Two-electron energy = 0.895652379220 + Nuclear repulsion energy = 0.870443341067 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5393 + 2 -0.0799 + 3 0.5770 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.392529D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.559890 1 H s 2 0.559890 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992656D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.770484D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.111124 1 H s 2 -1.111128 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.556789543055 0.000000000000 0.000000000000 + 0.000000000000 48.556789543055 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.592796 0.000000 + + 2 2 0 0 -2.034379 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034379 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.656380 -31.929186 48.179783 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.590204 0.000000 0.000000 0.096553 + 2 H 0.000000 0.000000 2.002623 0.000000 0.000000 -0.096553 + 3 H 0.000000 0.000000 -5.592827 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5709422616789812 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5033741462 2.87D-06 2.84D-06 41.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503374146161 + One-electron energy = -3.081554866152 + Two-electron energy = 0.852561851785 + Nuclear repulsion energy = 0.725618868205 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4545 + 2 -0.0802 + 3 0.3972 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.544578D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589247 1 H s 2 0.589247 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021787D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.971737D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944940 1 H s 2 -0.944949 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.683964634260 0.000000000000 0.000000000000 + 0.000000000000 48.683964634260 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000027 5.546614 0.000000 + + 2 2 0 0 -2.055133 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055133 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.524640 -31.415222 48.305970 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.811918 0.000000 0.000000 0.162673 + 2 H 0.000000 0.000000 1.734775 0.000000 0.000000 -0.162673 + 3 H 0.000000 0.000000 -5.546693 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5033741461613881 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4371527199 4.20D-06 3.93D-06 41.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.437152719873 + One-electron energy = -2.911541564865 + Two-electron energy = 0.822925271378 + Nuclear repulsion energy = 0.651463573614 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3990 + 2 -0.0804 + 3 0.2952 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.990015D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.611884 1 H s 2 0.611885 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039577D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.951737D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.867395 1 H s 2 -0.867412 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.202074283895 0.000000000000 0.000000000000 + 0.000000000000 49.202074283895 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.523448 0.000000 + + 2 2 0 0 -2.061200 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061200 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442794 -31.159648 48.820057 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.997647 0.000000 0.000000 0.168857 + 2 H 0.000000 0.000000 1.525966 0.000000 0.000000 -0.168857 + 3 H 0.000000 0.000000 -5.523613 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4371527198731149 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3789406159 5.44D-06 4.66D-06 41.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378940615856 + One-electron energy = -2.784030744428 + Two-electron energy = 0.801598567938 + Nuclear repulsion energy = 0.603491560634 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3565 + 2 -0.0805 + 3 0.2261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.565260D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630280 1 H s 2 0.630283 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049846D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.261183D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821212 1 H s 2 -0.821242 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.824182918887 0.000000000000 0.000000000000 + 0.000000000000 49.824182918887 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000064 5.504008 0.000000 + + 2 2 0 0 -2.058874 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058874 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395746 -30.946832 49.437336 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.164778 0.000000 0.000000 0.158781 + 2 H 0.000000 0.000000 1.339545 0.000000 0.000000 -0.158780 + 3 H 0.000000 0.000000 -5.504324 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3789406158555657 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3280329764 6.75D-06 5.17D-06 41.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.328032976377 + One-electron energy = -2.682490426794 + Two-electron energy = 0.785834605324 + Nuclear repulsion energy = 0.568622845094 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3215 + 2 -0.0805 + 3 0.1752 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.215055D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645718 1 H s 2 0.645724 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054296D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.752159D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.790112 1 H s 2 -0.790165 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.526124758289 0.000000000000 0.000000000000 + 0.000000000000 50.526124758289 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000088 5.484796 -0.000000 + + 2 2 0 0 -2.051315 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051315 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376047 -30.738462 50.133828 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.323802 0.000000 0.000000 0.142691 + 2 H 0.000000 0.000000 1.161571 0.000000 0.000000 -0.142688 + 3 H 0.000000 0.000000 -5.485373 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3280329763769461 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2840230192 8.76D-06 5.59D-06 41.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.284023019175 + One-electron energy = -2.600303912907 + Two-electron energy = 0.774304384964 + Nuclear repulsion energy = 0.541976508767 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2920 + 2 -0.0805 + 3 0.1363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.919588D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658679 1 H s 2 0.658692 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053702D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999959 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.363255D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767983 1 H s 2 -0.768072 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.298844840229 0.000000000000 0.000000000000 + 0.000000000000 51.298844840229 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000107 5.464393 -0.000000 + + 2 2 0 0 -2.040602 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040602 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379791 -30.519858 50.900548 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.478322 0.000000 0.000000 0.124698 + 2 H 0.000000 0.000000 0.987098 0.000000 0.000000 -0.124691 + 3 H 0.000000 0.000000 -5.465420 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2840230191753736 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2465255546 1.07D-05 6.69D-06 41.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.246525554647 + One-electron energy = -2.533873162800 + Two-electron energy = 0.766166606461 + Nuclear repulsion energy = 0.521181001691 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2669 + 2 -0.0805 + 3 0.1061 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.669290D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669427 1 H s 2 0.669450 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048638D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999931 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.060968D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751813 1 H s 2 -0.751961 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.132939574883 0.000000000000 0.000000000000 + 0.000000000000 52.132939574883 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000124 5.441873 -0.000000 + + 2 2 0 0 -2.028366 -0.649484 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028366 -0.649484 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403361 -30.282484 51.728167 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.629440 0.000000 0.000000 0.106898 + 2 H 0.000000 0.000000 0.814226 0.000000 0.000000 -0.106886 + 3 H 0.000000 0.000000 -5.443665 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2465255546474234 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2149577626 1.07D-05 7.96D-06 41.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214957762555 + One-electron energy = -2.480612113198 + Two-electron energy = 0.760804724029 + Nuclear repulsion energy = 0.504849626614 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2457 + 2 -0.0804 + 3 0.0823 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.457429D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678190 1 H s 2 0.678227 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039619D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999885 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.233110D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739825 1 H s 2 -0.740074 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.019051791846 0.000000000000 0.000000000000 + 0.000000000000 53.019051791846 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.416384 -0.000000 + + 2 2 0 0 -2.015847 -0.649454 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015847 -0.649454 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442704 -30.019648 52.607399 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.777531 0.000000 0.000000 0.090439 + 2 H 0.000000 0.000000 0.641927 0.000000 0.000000 -0.090416 + 3 H 0.000000 0.000000 -5.419458 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2149577625550119 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1885978172 1.23D-05 9.41D-06 41.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.188597817232 + One-electron energy = -2.438459163613 + Two-electron energy = 0.757761707401 + Nuclear repulsion energy = 0.492099638980 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2278 + 2 -0.0803 + 3 0.0635 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.278348D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685193 1 H s 2 0.685259 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026913D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999810 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.346601D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730868 1 H s 2 -0.731275 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.948460628771 0.000000000000 0.000000000000 + 0.000000000000 53.948460628771 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000135 5.386991 -0.000000 + + 2 2 0 0 -2.003914 -0.649406 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003914 -0.649406 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.493074 -29.725404 53.529592 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.922752 0.000000 0.000000 0.075850 + 2 H 0.000000 0.000000 0.469439 0.000000 0.000000 -0.075810 + 3 H 0.000000 0.000000 -5.392191 0.000000 0.000000 -0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1885978172319225 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1667058342 1.40D-05 1.09D-05 41.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166705834214 + One-electron energy = -2.405773773647 + Two-electron energy = 0.756709729483 + Nuclear repulsion energy = 0.482358209950 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2127 + 2 -0.0801 + 3 0.0484 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.127271D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690659 1 H s 2 0.690773 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010581D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999687 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.836961D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724139 1 H s 2 -0.724800 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.912783363521 0.000000000000 0.000000000000 + 0.000000000000 54.912783363521 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.352569 -0.000000 + + 2 2 0 0 -1.993120 -0.649330 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993120 -0.649330 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.550062 -29.394421 54.486427 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.065120 0.000000 0.000000 0.063240 + 2 H 0.000000 0.000000 0.296156 0.000000 0.000000 -0.063173 + 3 H 0.000000 0.000000 -5.361276 0.000000 0.000000 -0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1667058342139471 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1486098766 1.58D-05 1.25D-05 41.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148609876561 + One-electron energy = -2.381311656682 + Two-electron energy = 0.757436114127 + Nuclear repulsion energy = 0.475265665994 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2000 + 2 -0.0799 + 3 0.0362 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.000377D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694793 1 H s 2 0.694986 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990184D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999488 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.622910D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719046 1 H s 2 -0.720116 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.902550726729 0.000000000000 0.000000000000 + 0.000000000000 55.902550726729 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000024 5.311643 0.000000 + + 2 2 0 0 -1.983776 -0.649211 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983776 -0.649211 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609624 -29.021945 55.468510 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.204442 0.000000 0.000000 0.052495 + 2 H 0.000000 0.000000 0.121671 0.000000 0.000000 -0.052382 + 3 H 0.000000 0.000000 -5.326113 0.000000 0.000000 -0.000113 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1486098765607615 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1337375132 1.78D-05 1.42D-05 41.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133737513190 + One-electron energy = -2.364194907389 + Two-electron energy = 0.759836978486 + Nuclear repulsion energy = 0.470620415713 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1895 + 2 -0.0796 + 3 0.0265 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.894786D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697769 1 H s 2 0.698091 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964605D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999162 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.647640D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715123 1 H s 2 -0.716854 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.904909777567 0.000000000000 0.000000000000 + 0.000000000000 56.904909777567 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000180 5.262122 0.000000 + + 2 2 0 0 -1.976019 -0.649027 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976019 -0.649027 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.668544 -28.603838 56.463086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.340196 0.000000 0.000000 0.043434 + 2 H 0.000000 0.000000 -0.054132 0.000000 0.000000 -0.043245 + 3 H 0.000000 0.000000 -5.286063 0.000000 0.000000 -0.000189 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1337375131898073 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1216065811 2.01D-05 1.62D-05 41.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121606581069 + One-electron energy = -2.353869291417 + Two-electron energy = 0.763918585218 + Nuclear repulsion energy = 0.468344125130 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1808 + 2 -0.0793 + 3 0.0187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.808463D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699711 1 H s 2 0.700250 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931847D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998626 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.873521D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711967 1 H s 2 -0.714772 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.901186998874 0.000000000000 0.000000000000 + 0.000000000000 57.901186998874 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000350 5.200843 -0.000000 + + 2 2 0 0 -1.969868 -0.648747 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969868 -0.648747 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724735 -28.136778 57.451628 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.471433 0.000000 0.000000 0.035881 + 2 H 0.000000 0.000000 -0.231044 0.000000 0.000000 -0.035562 + 3 H 0.000000 0.000000 -5.240389 0.000000 0.000000 -0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1216065810686717 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1118906750 2.34D-05 1.91D-05 41.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111890675031 + One-electron energy = -2.351031990826 + Two-electron energy = 0.770226112582 + Nuclear repulsion energy = 0.468915203213 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1741 + 2 -0.0789 + 3 0.0129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.741071D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700633 1 H s 2 0.701549 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.888254D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997700 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.288364D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713788 2 H s 1 0.709167 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.763664777775 0.000000000000 0.000000000000 + 0.000000000000 58.763664777775 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000386 5.116526 0.000000 + + 2 2 0 0 -1.965335 -0.648315 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965335 -0.648315 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.777266 -27.563567 58.307409 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.592686 0.000000 0.000000 0.029728 + 2 H 0.000000 0.000000 -0.409902 0.000000 0.000000 -0.029171 + 3 H 0.000000 0.000000 -5.182784 0.000000 0.000000 -0.000556 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1118906750308641 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1040666353 2.70D-05 2.24D-05 41.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104066635326 + One-electron energy = -2.354402416212 + Two-electron energy = 0.778507002891 + Nuclear repulsion energy = 0.471828777995 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1691 + 2 -0.0783 + 3 0.0088 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.691060D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700493 1 H s 2 0.702072 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.829807D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996103 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.760171D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713869 2 H s 1 0.706237 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.614659189804 0.000000000000 0.000000000000 + 0.000000000000 59.614659189804 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.008504 0.000000 + + 2 2 0 0 -1.962275 -0.647680 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962275 -0.647680 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827571 -26.968960 59.151796 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.708824 0.000000 0.000000 0.024703 + 2 H 0.000000 0.000000 -0.588824 0.000000 0.000000 -0.023705 + 3 H 0.000000 0.000000 -5.120001 0.000000 0.000000 -0.000998 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1040666353259359 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0980083211 3.28D-05 2.71D-05 41.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098008321103 + One-electron energy = -2.365421498080 + Two-electron energy = 0.789658556445 + Nuclear repulsion energy = 0.477754620531 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0775 + 3 0.0068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661749D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698870 1 H s 2 0.701706 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.751584D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993159 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.759483D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715293 2 H s 1 0.702445 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.316239481725 0.000000000000 0.000000000000 + 0.000000000000 60.316239481725 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001608 4.854020 0.000000 + + 2 2 0 0 -1.960828 -0.646757 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960828 -0.646757 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877347 -26.320049 59.847929 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.813429 0.000000 0.000000 0.020710 + 2 H 0.000000 0.000000 -0.767323 0.000000 0.000000 -0.018816 + 3 H 0.000000 0.000000 -5.046106 0.000000 0.000000 -0.001894 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0980083211034943 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0936242197 4.17D-05 3.00D-05 42.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093624219707 + One-electron energy = -2.385335285728 + Two-electron energy = 0.804663064717 + Nuclear repulsion energy = 0.487048001305 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1660 + 2 -0.0765 + 3 0.0078 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.660291D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700135 2 H s 1 0.694645 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.652359D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987213 3 H s 1 -0.180636 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.773119D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718664 2 H s 1 0.696319 1 H s + 3 0.158819 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.830331145246 0.000000000000 0.000000000000 + 0.000000000000 60.830331145246 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005950 4.614240 0.000000 + + 2 2 0 0 -1.961395 -0.645468 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961395 -0.645468 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928966 -25.670894 60.358030 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.904402 0.000000 0.000000 0.017551 + 2 H 0.000000 0.000000 -0.944083 0.000000 0.000000 -0.013648 + 3 H 0.000000 0.000000 -4.960320 0.000000 0.000000 -0.003902 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0936242197067449 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0915477078 8.49D-05 6.06D-05 42.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091547707803 + One-electron energy = -2.419954739480 + Two-electron energy = 0.827187986883 + Nuclear repulsion energy = 0.501219044794 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1717 + 2 -0.0755 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.716859D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696130 2 H s 1 0.682981 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.551115D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971416 3 H s 1 -0.259903 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.523373D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725839 2 H s 1 0.682640 1 H s + 3 0.225849 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.874199184818 0.000000000000 0.000000000000 + 0.000000000000 60.874199184818 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.016393 4.133961 0.000000 + + 2 2 0 0 -1.966065 -0.643801 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966065 -0.643801 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.975094 -25.125676 60.401557 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.967702 0.000000 0.000000 0.015073 + 2 H 0.000000 0.000000 -1.115515 0.000000 0.000000 -0.005317 + 3 H 0.000000 0.000000 -4.852187 0.000000 0.000000 -0.009756 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0915477078025222 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2904420176 9.59D-05 7.19D-05 42.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290442017616 + One-electron energy = -2.564860391643 + Two-electron energy = 0.752436170380 + Nuclear repulsion energy = 0.521982203646 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2962 + 2 -0.0802 + 3 0.1417 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.962294D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656834 2 H s 3 0.656832 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023686D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999993 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.416974D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771030 2 H s 3 -0.771016 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.097496022174 0.000000000000 0.000000000000 + 0.000000000000 60.097496022174 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000019 -5.983855 0.000000 + + 2 2 0 0 -2.042385 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042385 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377978 -36.458074 59.630884 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.984037 0.000000 0.000000 0.000003 + 2 H 0.000000 0.000000 -1.271869 0.000000 0.000000 0.127531 + 3 H 0.000000 0.000000 -4.712169 0.000000 0.000000 -0.127534 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2904420176164719 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3385381663 8.20D-05 6.30D-05 42.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338538166293 + One-electron energy = -2.657534552538 + Two-electron energy = 0.766375871561 + Nuclear repulsion energy = 0.552620514683 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3286 + 2 -0.0802 + 3 0.1851 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.286245D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642584 2 H s 3 0.642583 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023668D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.851099D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796014 2 H s 3 -0.796007 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.240532826109 0.000000000000 0.000000000000 + 0.000000000000 59.240532826109 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -6.000340 0.000000 + + 2 2 0 0 -2.053283 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053283 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378374 -36.654670 58.780575 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.000437 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.455437 0.000000 0.000000 0.146463 + 3 H 0.000000 0.000000 -4.545000 0.000000 0.000000 -0.146465 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3385381662929086 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3980758084 7.08D-05 5.63D-05 42.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.398075808354 + One-electron energy = -2.780853947138 + Two-electron energy = 0.786577154985 + Nuclear repulsion energy = 0.596200983799 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3701 + 2 -0.0802 + 3 0.2473 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.701053D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624341 2 H s 3 0.624341 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018917D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.473004D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834902 2 H s 3 -0.834898 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.412854856566 0.000000000000 0.000000000000 + 0.000000000000 58.412854856566 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.016424 0.000000 + + 2 2 0 0 -2.060379 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060379 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408688 -36.847413 57.959323 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.016474 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.655020 0.000000 0.000000 0.163233 + 3 H 0.000000 0.000000 -4.361454 0.000000 0.000000 -0.163234 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3980758083539584 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4641080018 1.79D-06 1.48D-06 42.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.464108001789 + One-electron energy = -2.934539398913 + Two-electron energy = 0.813321670508 + Nuclear repulsion energy = 0.657109726617 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4203 + 2 -0.0801 + 3 0.3327 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.202538D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602971 2 H s 3 0.602971 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008693D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.327165D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894595 2 H s 3 -0.894593 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.715415895326 0.000000000000 0.000000000000 + 0.000000000000 57.715415895326 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.032857 0.000000 + + 2 2 0 0 -2.059922 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059922 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472475 -37.045121 57.267299 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.032879 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.860185 0.000000 0.000000 0.169297 + 3 H 0.000000 0.000000 -4.172695 0.000000 0.000000 -0.169297 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4641080017886137 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5309393136 1.80D-06 1.33D-06 42.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530939313621 + One-electron energy = -3.126966086440 + Two-electron energy = 0.847385061746 + Nuclear repulsion energy = 0.748641711073 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4825 + 2 -0.0799 + 3 0.4535 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.824825D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578735 2 H s 3 0.578735 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992872D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.534540D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.992908 2 H s 3 -0.992908 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.203697275006 0.000000000000 0.000000000000 + 0.000000000000 57.203697275006 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.052635 0.000000 + + 2 2 0 0 -2.049278 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049278 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.569211 -37.284015 56.759554 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.052645 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075589 0.000000 0.000000 0.149755 + 3 H 0.000000 0.000000 -3.977056 0.000000 0.000000 -0.149755 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5309393136208482 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5814619623 3.42D-05 2.47D-05 42.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581461962305 + One-electron energy = -3.385337951086 + Two-electron energy = 0.891062225271 + Nuclear repulsion energy = 0.912813763510 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5681 + 2 -0.0797 + 3 0.6453 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.680945D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551629 2 H s 3 0.551629 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.972186D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.453271D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.183689 2 H s 3 -1.183688 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.467549910353 0.000000000000 0.000000000000 + 0.000000000000 56.467549910353 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.054333 0.000000 + + 2 2 0 0 -2.026132 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026132 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.696864 -37.304515 56.029122 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.054338 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.303768 0.000000 0.000000 0.049409 + 3 H 0.000000 0.000000 -3.750570 0.000000 0.000000 -0.049409 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5814619623045452 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840868228 7.75D-05 7.64D-05 42.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086822811 + One-electron energy = -3.428764844550 + Two-electron energy = 0.890300819477 + Nuclear repulsion energy = 0.954377202263 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906214D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545758 2 H s 3 0.545758 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961746D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.016800D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247445 2 H s 3 -1.247445 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.224602198523 0.000000000000 0.000000000000 + 0.000000000000 62.224602198523 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.368574 0.000000 + + 2 2 0 0 -2.019641 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019641 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726156 -41.208275 61.741475 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.368575 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512222 0.000000 0.000000 -0.001027 + 3 H 0.000000 0.000000 -3.856354 0.000000 0.000000 0.001027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840868228107792 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876551 3.33D-05 3.18D-05 42.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087655087 + One-electron energy = -3.405997398188 + Two-electron energy = 0.879223811375 + Nuclear repulsion energy = 0.942685931726 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903395D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545828 2 H s 3 0.545828 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956776D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246604 2 H s 3 -1.246604 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.110636606479 0.000000000000 0.000000000000 + 0.000000000000 69.110636606479 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.716597 -0.000000 + + 2 2 0 0 -2.019722 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019722 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725803 -45.762203 68.574045 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.716597 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.685608 0.000000 0.000000 -0.000309 + 3 H 0.000000 0.000000 -4.030989 0.000000 0.000000 0.000309 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876550865732 + neb: sum0a,sum0b,sum0,sum0_old= 8.0245721741830436E-003 8.0136327449448486E-003 8.0136327449448486E-003 8.0245721741830436E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 1.9621718706142238E-002 + + neb: Path Energy # 27 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877372712487 + neb: 3 -1.5840877281178092 + neb: 4 -1.5840815038448850 + neb: 5 -1.5709422616789812 + neb: 6 -1.5033741461613881 + neb: 7 -1.4371527198731149 + neb: 8 -1.3789406158555657 + neb: 9 -1.3280329763769461 + neb: 10 -1.2840230191753736 + neb: 11 -1.2465255546474234 + neb: 12 -1.2149577625550119 + neb: 13 -1.1885978172319225 + neb: 14 -1.1667058342139471 + neb: 15 -1.1486098765607615 + neb: 16 -1.1337375131898073 + neb: 17 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2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.127310 +H 0.000000 0.000000 1.415115 +H 0.000000 0.000000 -3.542425 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.027890 +H 0.000000 0.000000 1.315772 +H 0.000000 0.000000 -3.343661 + 3 +energy= -1.584082 +H 0.000000 0.000000 1.934634 +H 0.000000 0.000000 1.219921 +H 0.000000 0.000000 -3.154555 + 3 +energy= -1.570942 +H 0.000000 0.000000 1.899853 +H 0.000000 0.000000 1.059742 +H 0.000000 0.000000 -2.959596 + 3 +energy= -1.503374 +H 0.000000 0.000000 2.017179 +H 0.000000 0.000000 0.918003 +H 0.000000 0.000000 -2.935182 + 3 +energy= -1.437153 +H 0.000000 0.000000 2.115463 +H 0.000000 0.000000 0.807506 +H 0.000000 0.000000 -2.922969 + 3 +energy= -1.378941 +H 0.000000 0.000000 2.203905 +H 0.000000 0.000000 0.708857 +H 0.000000 0.000000 -2.912761 + 3 +energy= -1.328033 +H 0.000000 0.000000 2.288057 +H 0.000000 0.000000 0.614677 +H 0.000000 0.000000 -2.902733 + 3 +energy= -1.284023 +H 0.000000 0.000000 2.369825 +H 0.000000 0.000000 0.522350 +H 0.000000 0.000000 -2.892175 + 3 +energy= -1.246526 +H 0.000000 0.000000 2.449793 +H 0.000000 0.000000 0.430870 +H 0.000000 0.000000 -2.880662 + 3 +energy= -1.214958 +H 0.000000 0.000000 2.528159 +H 0.000000 0.000000 0.339693 +H 0.000000 0.000000 -2.867853 + 3 +energy= -1.188598 +H 0.000000 0.000000 2.605007 +H 0.000000 0.000000 0.248416 +H 0.000000 0.000000 -2.853424 + 3 +energy= -1.166706 +H 0.000000 0.000000 2.680345 +H 0.000000 0.000000 0.156719 +H 0.000000 0.000000 -2.837064 + 3 +energy= -1.148610 +H 0.000000 0.000000 2.754071 +H 0.000000 0.000000 0.064385 +H 0.000000 0.000000 -2.818457 + 3 +energy= -1.133738 +H 0.000000 0.000000 2.825909 +H 0.000000 0.000000 -0.028646 +H 0.000000 0.000000 -2.797263 + 3 +energy= -1.121607 +H 0.000000 0.000000 2.895356 +H 0.000000 0.000000 -0.122263 +H 0.000000 0.000000 -2.773093 + 3 +energy= -1.111891 +H 0.000000 0.000000 2.959521 +H 0.000000 0.000000 -0.216911 +H 0.000000 0.000000 -2.742610 + 3 +energy= -1.104067 +H 0.000000 0.000000 3.020979 +H 0.000000 0.000000 -0.311592 +H 0.000000 0.000000 -2.709387 + 3 +energy= -1.098008 +H 0.000000 0.000000 3.076333 +H 0.000000 0.000000 -0.406050 +H 0.000000 0.000000 -2.670283 + 3 +energy= -1.093624 +H 0.000000 0.000000 3.124474 +H 0.000000 0.000000 -0.499587 +H 0.000000 0.000000 -2.624887 + 3 +energy= -1.091548 +H 0.000000 0.000000 3.157971 +H 0.000000 0.000000 -0.590305 +H 0.000000 0.000000 -2.567666 + 3 +energy= -1.290442 +H 0.000000 0.000000 3.166615 +H 0.000000 0.000000 -0.673044 +H 0.000000 0.000000 -2.493571 + 3 +energy= -1.338538 +H 0.000000 0.000000 3.175293 +H 0.000000 0.000000 -0.770184 +H 0.000000 0.000000 -2.405110 + 3 +energy= -1.398076 +H 0.000000 0.000000 3.183779 +H 0.000000 0.000000 -0.875798 +H 0.000000 0.000000 -2.307981 + 3 +energy= -1.464108 +H 0.000000 0.000000 3.192461 +H 0.000000 0.000000 -0.984367 +H 0.000000 0.000000 -2.208094 + 3 +energy= -1.530939 +H 0.000000 0.000000 3.202921 +H 0.000000 0.000000 -1.098354 +H 0.000000 0.000000 -2.104566 + 3 +energy= -1.581462 +H 0.000000 0.000000 3.203816 +H 0.000000 0.000000 -1.219101 +H 0.000000 0.000000 -1.984715 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.370104 +H 0.000000 0.000000 -1.329410 +H 0.000000 0.000000 -2.040694 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.554269 +H 0.000000 0.000000 -1.421162 +H 0.000000 0.000000 -2.133107 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 27 -1.395402 -1.148610 -1.584088 -1.091548 0.01962 0.00536 0.00027 0.00008 42.3 + ok + + it,converged= 27 F + neb: iteration # 28 + neb: using fixed point + neb: ||,= 0.23195876900451989 0.64338744069730347 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877211 2.22D-05 2.14D-05 42.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087721104 + One-electron energy = -3.406685696735 + Two-electron energy = 0.879632825781 + Nuclear repulsion energy = 0.942965149850 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902737D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545845 1 H s 2 0.545845 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956977D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246408 1 H s 2 -1.246408 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.813634403218 0.000000000000 0.000000000000 + 0.000000000000 68.813634403218 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.701936 -0.000000 + + 2 2 0 0 -2.019740 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019740 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725721 -45.565477 68.279349 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.023805 0.000000 0.000000 -0.000141 + 2 H 0.000000 0.000000 2.678132 0.000000 0.000000 0.000141 + 3 H 0.000000 0.000000 -6.701937 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877211043791 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877341 1.11D-05 9.42D-06 42.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734065 + One-electron energy = -3.430694689243 + Two-electron energy = 0.891630380003 + Nuclear repulsion energy = 0.954976575175 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902528D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545850 1 H s 2 0.545850 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962540D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007352D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246346 1 H s 2 -1.246346 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.370458416139 0.000000000000 0.000000000000 + 0.000000000000 61.370458416139 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.323944 -0.000000 + + 2 2 0 0 -2.019747 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019747 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725692 -40.641801 60.893963 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.834855 0.000000 0.000000 -0.000088 + 2 H 0.000000 0.000000 2.489090 0.000000 0.000000 0.000088 + 3 H 0.000000 0.000000 -6.323945 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877340653408 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840862080 1.07D-04 9.73D-05 42.6 + 2 -1.5840861955 1.23D-06 1.13D-06 42.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086195454 + One-electron energy = -3.456275207481 + Two-electron energy = 0.904948220916 + Nuclear repulsion energy = 0.967240791111 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0797 + 3 0.6993 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896893D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545991 1 H s 2 0.545991 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969759D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.992932D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244669 1 H s 2 -1.244670 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.354697243080 0.000000000000 0.000000000000 + 0.000000000000 54.354697243080 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.945511 -0.000000 + + 2 2 0 0 -2.019909 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019909 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724975 -35.998686 53.932674 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.646892 0.000000 0.000000 0.001339 + 2 H 0.000000 0.000000 2.298626 0.000000 0.000000 -0.001339 + 3 H 0.000000 0.000000 -5.945517 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840861954544994 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5787576032 5.04D-05 5.03D-05 42.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578757603191 + One-electron energy = -3.399290547195 + Two-electron energy = 0.907673464235 + Nuclear repulsion energy = 0.912859479769 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5584 + 2 -0.0799 + 3 0.6219 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.583762D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.554317 1 H s 2 0.554317 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989032D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.218633D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.158175 1 H s 2 -1.158179 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.358362846298 0.000000000000 0.000000000000 + 0.000000000000 47.358362846298 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.530258 -0.000000 + + 2 2 0 0 -2.028929 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028929 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.683559 -31.233569 46.990661 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.511642 0.000000 0.000000 0.067245 + 2 H 0.000000 0.000000 2.018647 0.000000 0.000000 -0.067245 + 3 H 0.000000 0.000000 -5.530289 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5787576031908990 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5121691074 2.24D-04 2.04D-04 42.7 + 2 -1.5121691245 1.83D-06 1.66D-06 42.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.512169124467 + One-electron energy = -3.114436691869 + Two-electron energy = 0.860540614793 + Nuclear repulsion energy = 0.741726952608 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4629 + 2 -0.0802 + 3 0.4138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.629155D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.585997 1 H s 2 0.585997 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022775D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.138414D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.958748 1 H s 2 -0.958758 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.367505934329 0.000000000000 0.000000000000 + 0.000000000000 47.367505934329 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.474354 -0.000000 + + 2 2 0 0 -2.053521 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053521 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.538009 -30.618960 46.999733 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.748508 0.000000 0.000000 0.159531 + 2 H 0.000000 0.000000 1.725938 0.000000 0.000000 -0.159532 + 3 H 0.000000 0.000000 -5.474446 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5121691244674000 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4421449749 3.37D-04 2.82D-04 42.7 + 2 -1.4421450202 2.32D-06 1.77D-06 42.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.442145020219 + One-electron energy = -2.930090075100 + Two-electron energy = 0.828344470462 + Nuclear repulsion energy = 0.659600584419 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4028 + 2 -0.0804 + 3 0.3018 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.028402D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.610256 1 H s 2 0.610256 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043082D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.018154D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.872087 1 H s 2 -0.872109 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.944344989938 0.000000000000 0.000000000000 + 0.000000000000 47.944344989938 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000057 5.452021 -0.000000 + + 2 2 0 0 -2.061082 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061082 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447899 -30.376019 47.572093 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.947183 0.000000 0.000000 0.169179 + 2 H 0.000000 0.000000 1.505037 0.000000 0.000000 -0.169179 + 3 H 0.000000 0.000000 -5.452220 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4421450202192814 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3819342543 4.43D-04 3.52D-04 42.8 + 2 -1.3819343422 3.00D-06 2.53D-06 42.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.381934342194 + One-electron energy = -2.797095686978 + Two-electron energy = 0.806002840109 + Nuclear repulsion energy = 0.609158504675 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3586 + 2 -0.0805 + 3 0.2294 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.586337D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.629355 1 H s 2 0.629356 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054395D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999984 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.293601D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.823265 1 H s 2 -0.823305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.617731831073 0.000000000000 0.000000000000 + 0.000000000000 48.617731831073 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000089 5.434211 -0.000000 + + 2 2 0 0 -2.059161 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059161 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.397584 -30.184037 48.240252 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.120510 0.000000 0.000000 0.159541 + 2 H 0.000000 0.000000 1.314086 0.000000 0.000000 -0.159540 + 3 H 0.000000 0.000000 -5.434596 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3819343421938739 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3302387574 5.45D-04 4.16D-04 42.8 + 2 -1.3302389031 5.43D-06 5.37D-06 42.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.330238903125 + One-electron energy = -2.693573537206 + Two-electron energy = 0.789858806639 + Nuclear repulsion energy = 0.573475827442 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3230 + 2 -0.0806 + 3 0.1773 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.230022D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645057 1 H s 2 0.645060 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.059217D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999971 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.772899D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.791317 1 H s 2 -0.791386 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.360830607721 0.000000000000 0.000000000000 + 0.000000000000 49.360830607721 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000129 5.416947 0.000000 + + 2 2 0 0 -2.051753 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051753 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376481 -29.999987 48.977581 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.282232 0.000000 0.000000 0.143500 + 2 H 0.000000 0.000000 1.135415 0.000000 0.000000 -0.143497 + 3 H 0.000000 0.000000 -5.417647 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3302389031248973 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2858800781 6.51D-04 4.82D-04 42.8 + 2 -1.2858803022 8.35D-08 7.36D-08 42.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285880302230 + One-electron energy = -2.610521726101 + Two-electron energy = 0.778149006126 + Nuclear repulsion energy = 0.546492417745 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2932 + 2 -0.0806 + 3 0.1379 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.932052D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658134 1 H s 2 0.658146 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.058619D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999951 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.379036D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.768832 1 H s 2 -0.768944 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.170782313998 0.000000000000 0.000000000000 + 0.000000000000 50.170782313998 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.398679 -0.000000 + + 2 2 0 0 -2.041140 -0.649496 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041140 -0.649496 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379206 -29.808058 49.781244 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.438149 0.000000 0.000000 0.125523 + 2 H 0.000000 0.000000 0.961766 0.000000 0.000000 -0.125516 + 3 H 0.000000 0.000000 -5.399915 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2858803022297471 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2481625931 7.65D-04 5.51D-04 42.9 + 2 -1.2481629233 6.14D-07 4.65D-07 42.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.248162923284 + One-electron energy = -2.543560797945 + Two-electron energy = 0.769893374287 + Nuclear repulsion energy = 0.525504500374 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2680 + 2 -0.0805 + 3 0.1074 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.680336D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668955 1 H s 2 0.668978 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053308D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999918 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.073925D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752454 1 H s 2 -0.752638 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.041939541838 0.000000000000 0.000000000000 + 0.000000000000 51.041939541838 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000180 5.378434 -0.000000 + + 2 2 0 0 -2.028971 -0.649475 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028971 -0.649475 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401962 -29.599454 50.645637 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.590267 0.000000 0.000000 0.107715 + 2 H 0.000000 0.000000 0.790301 0.000000 0.000000 -0.107702 + 3 H 0.000000 0.000000 -5.380568 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2481629232835829 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2164166295 8.88D-04 6.29D-04 42.9 + 2 -1.2164171008 1.21D-06 9.30D-07 42.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.216417100844 + One-electron energy = -2.489888919285 + Two-electron energy = 0.764437957993 + Nuclear repulsion energy = 0.509033860449 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2467 + 2 -0.0804 + 3 0.0834 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.467445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677774 1 H s 2 0.677817 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043757D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999864 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.343389D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740320 1 H s 2 -0.740619 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.966397148535 0.000000000000 0.000000000000 + 0.000000000000 51.966397148535 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000197 5.355332 -0.000000 + + 2 2 0 0 -2.016486 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016486 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440494 -29.367483 51.562917 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.739255 0.000000 0.000000 0.091222 + 2 H 0.000000 0.000000 0.619696 0.000000 0.000000 -0.091198 + 3 H 0.000000 0.000000 -5.358951 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2164171008439055 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1899022139 1.02D-03 7.33D-04 42.9 + 2 -1.1899028680 1.82D-06 1.44D-06 42.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.189902867985 + One-electron energy = -2.447388314283 + Two-electron energy = 0.761314941907 + Nuclear repulsion energy = 0.496170504391 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2288 + 2 -0.0803 + 3 0.0644 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.287558D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684825 1 H s 2 0.684901 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030289D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999777 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.442984D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731246 1 H s 2 -0.731728 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.935421077261 0.000000000000 0.000000000000 + 0.000000000000 52.935421077261 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000188 5.328386 0.000000 + + 2 2 0 0 -2.004559 -0.649386 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004559 -0.649386 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.490313 -29.106035 52.524418 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.885335 0.000000 0.000000 0.076582 + 2 H 0.000000 0.000000 0.449102 0.000000 0.000000 -0.076539 + 3 H 0.000000 0.000000 -5.334438 0.000000 0.000000 -0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1899028679847823 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1678780518 1.16D-03 8.41D-04 43.0 + 2 -1.1678789381 2.44D-06 2.01D-06 43.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.167878938080 + One-electron energy = -2.414408353647 + Two-electron energy = 0.760195441616 + Nuclear repulsion energy = 0.486333973951 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2136 + 2 -0.0801 + 3 0.0492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.135874D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690328 1 H s 2 0.690458 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012926D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999638 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.923632D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724418 1 H s 2 -0.725189 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.939417336524 0.000000000000 0.000000000000 + 0.000000000000 53.939417336524 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000142 5.296373 0.000000 + + 2 2 0 0 -1.993752 -0.649301 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993752 -0.649301 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.546953 -28.809235 53.520618 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.028489 0.000000 0.000000 0.063918 + 2 H 0.000000 0.000000 0.277893 0.000000 0.000000 -0.063844 + 3 H 0.000000 0.000000 -5.306382 0.000000 0.000000 -0.000074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1678789380801404 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1496740586 1.31D-03 9.53D-04 43.0 + 2 -1.1496752367 3.15D-06 2.70D-06 43.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.149675236661 + One-electron energy = -2.389710269403 + Two-electron energy = 0.760869672893 + Nuclear repulsion energy = 0.479165359849 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2009 + 2 -0.0799 + 3 0.0370 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.008591D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694486 1 H s 2 0.694704 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991213D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999415 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.703641D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719234 1 H s 2 -0.720467 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.966543596384 0.000000000000 0.000000000000 + 0.000000000000 54.966543596384 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000049 5.257656 0.000000 + + 2 2 0 0 -1.984386 -0.649169 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984386 -0.649169 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.606376 -28.471367 54.539770 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.168421 0.000000 0.000000 0.053125 + 2 H 0.000000 0.000000 0.105669 0.000000 0.000000 -0.053000 + 3 H 0.000000 0.000000 -5.274090 0.000000 0.000000 -0.000125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1496752366612601 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1347177320 1.46D-03 1.07D-03 43.1 + 2 -1.1347192791 4.10D-06 3.65D-06 43.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134719279117 + One-electron energy = -2.372426544615 + Two-electron energy = 0.763239690618 + Nuclear repulsion energy = 0.474467574880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1903 + 2 -0.0796 + 3 0.0273 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.902854D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697468 1 H s 2 0.697830 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964015D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999054 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.726050D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715223 1 H s 2 -0.717191 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.000733629074 0.000000000000 0.000000000000 + 0.000000000000 56.000733629074 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000086 5.209914 0.000000 + + 2 2 0 0 -1.976608 -0.648968 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976608 -0.648968 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.665365 -28.086992 55.565930 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.304474 0.000000 0.000000 0.044022 + 2 H 0.000000 0.000000 -0.067690 0.000000 0.000000 -0.043813 + 3 H 0.000000 0.000000 -5.236784 0.000000 0.000000 -0.000209 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1347192791169407 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1225228800 1.64D-03 1.19D-03 43.1 + 2 -1.1225249053 5.28D-06 4.89D-06 43.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122524905251 + One-electron energy = -2.362013837365 + Two-electron energy = 0.767321051471 + Nuclear repulsion energy = 0.472167880644 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1817 + 2 -0.0793 + 3 0.0195 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.816639D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699396 1 H s 2 0.699996 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.929311D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998464 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.953168D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711971 1 H s 2 -0.715121 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.020187253615 0.000000000000 0.000000000000 + 0.000000000000 57.020187253615 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000215 5.149672 0.000000 + + 2 2 0 0 -1.970440 -0.648666 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970440 -0.648666 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721842 -27.651422 56.577469 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.435595 0.000000 0.000000 0.036433 + 2 H 0.000000 0.000000 -0.242021 0.000000 0.000000 -0.036080 + 3 H 0.000000 0.000000 -5.193573 0.000000 0.000000 -0.000353 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1225249052505775 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1127688092 1.87D-03 1.36D-03 43.1 + 2 -1.1127716016 7.96D-06 7.63D-06 43.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.112771601647 + One-electron energy = -2.359276367740 + Two-electron energy = 0.773711333104 + Nuclear repulsion energy = 0.472793432989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1750 + 2 -0.0788 + 3 0.0137 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.749761D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700267 1 H s 2 0.701281 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.883343D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997447 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.374406D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714186 2 H s 1 0.709049 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.888315172890 0.000000000000 0.000000000000 + 0.000000000000 57.888315172890 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000164 5.064714 0.000000 + + 2 2 0 0 -1.965909 -0.648205 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965909 -0.648205 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.774888 -27.103197 57.438856 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.555948 0.000000 0.000000 0.030248 + 2 H 0.000000 0.000000 -0.418310 0.000000 0.000000 -0.029632 + 3 H 0.000000 0.000000 -5.137637 0.000000 0.000000 -0.000615 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1127716016466511 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1049393094 2.11D-03 1.51D-03 43.2 + 2 -1.1049431072 1.19D-05 1.17D-05 43.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104943107171 + One-electron energy = -2.362790215911 + Two-electron energy = 0.782082976396 + Nuclear repulsion energy = 0.475764132344 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1701 + 2 -0.0782 + 3 0.0097 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.700768D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700030 1 H s 2 0.701768 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.822460D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995708 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.745128D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714352 2 H s 1 0.705957 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.735458667695 0.000000000000 0.000000000000 + 0.000000000000 58.735458667695 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000394 4.954928 0.000000 + + 2 2 0 0 -1.962877 -0.647538 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962877 -0.647538 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.825811 -26.535374 58.279422 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.670559 0.000000 0.000000 0.025201 + 2 H 0.000000 0.000000 -0.594011 0.000000 0.000000 -0.024097 + 3 H 0.000000 0.000000 -5.076548 0.000000 0.000000 -0.001104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1049431071711060 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0989483834 2.44D-03 1.73D-03 43.2 + 2 -1.0989540165 1.40D-05 9.89D-06 43.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098954016472 + One-electron energy = -2.374348167134 + Two-electron energy = 0.793490349026 + Nuclear repulsion energy = 0.481903801636 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1674 + 2 -0.0774 + 3 0.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.673614D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698207 1 H s 2 0.701322 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.742397D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992491 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.002986D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715936 2 H s 1 0.701904 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.386286892915 0.000000000000 0.000000000000 + 0.000000000000 59.386286892915 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002361 4.794334 0.000000 + + 2 2 0 0 -1.961527 -0.646578 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961527 -0.646578 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.876128 -25.900047 58.925197 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.771282 0.000000 0.000000 0.021210 + 2 H 0.000000 0.000000 -0.768608 0.000000 0.000000 -0.019113 + 3 H 0.000000 0.000000 -5.002674 0.000000 0.000000 -0.002097 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0989540164717586 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0946882578 2.82D-03 2.02D-03 43.2 + 2 -1.0946972835 3.40D-05 2.53D-05 43.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094697283538 + One-electron energy = -2.395002969756 + Two-electron energy = 0.808863241863 + Nuclear repulsion energy = 0.491442444356 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1676 + 2 -0.0764 + 3 0.0095 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.675823D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699612 2 H s 1 0.693567 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.643226D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.985970 3 H s 1 -0.188577 1 H s + + Vector 3 Occ=0.000000D+00 E= 9.454041D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719561 2 H s 1 0.695289 1 H s + 3 0.165904 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.825538816838 0.000000000000 0.000000000000 + 0.000000000000 59.825538816838 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007302 4.542298 0.000000 + + 2 2 0 0 -1.962290 -0.645260 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962290 -0.645260 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.927767 -25.267675 59.361039 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.857006 0.000000 0.000000 0.018053 + 2 H 0.000000 0.000000 -0.940507 0.000000 0.000000 -0.013722 + 3 H 0.000000 0.000000 -4.916499 0.000000 0.000000 -0.004331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0946972835381985 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0929502594 3.48D-03 2.54D-03 43.3 + 2 -1.0929730883 1.75D-04 1.26D-04 43.3 + 3 -1.0929731508 5.52D-06 4.43D-06 43.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092973150837 + One-electron energy = -2.431739477139 + Two-electron energy = 0.832617540033 + Nuclear repulsion energy = 0.506148786269 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1744 + 2 -0.0755 + 3 0.0182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.743887D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695168 2 H s 1 0.680099 1 H s + 3 0.153423 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.550450D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.967634 3 H s 1 -0.274663 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.819110D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.727366 2 H s 1 0.679734 1 H s + 3 0.238165 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.703434660548 0.000000000000 0.000000000000 + 0.000000000000 59.703434660548 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.08 0.08 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.018612 4.009853 0.000000 + + 2 2 0 0 -1.967757 -0.643606 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967757 -0.643606 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.968619 -24.752069 59.239883 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.910177 0.000000 0.000000 0.015587 + 2 H 0.000000 0.000000 -1.105144 0.000000 0.000000 -0.004407 + 3 H 0.000000 0.000000 -4.805033 0.000000 0.000000 -0.011180 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0929731508368250 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2944663279 1.17D-04 8.75D-05 43.3 + 2 -1.2944663348 1.30D-07 1.29D-07 43.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.294466334779 + One-electron energy = -2.577293159435 + Two-electron energy = 0.755944790415 + Nuclear repulsion energy = 0.526882034241 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2989 + 2 -0.0803 + 3 0.1451 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.989223D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655657 2 H s 3 0.655655 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.026765D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999992 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.451427D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.772947 2 H s 3 -0.772931 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.964816290003 0.000000000000 0.000000000000 + 0.000000000000 58.964816290003 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000021 -5.926940 0.000000 + + 2 2 0 0 -2.043477 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043477 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376993 -35.780363 58.506999 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927141 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.259090 0.000000 0.000000 0.129272 + 3 H 0.000000 0.000000 -4.668050 0.000000 0.000000 -0.129274 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2944663347791925 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3416421753 9.94D-05 7.61D-05 43.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341642175260 + One-electron energy = -2.668288679217 + Two-electron energy = 0.769624951273 + Nuclear repulsion energy = 0.557021552684 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3307 + 2 -0.0803 + 3 0.1881 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.307393D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641650 2 H s 3 0.641650 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.026331D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.880985D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797800 2 H s 3 -0.797791 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.171849807819 0.000000000000 0.000000000000 + 0.000000000000 58.171849807819 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.944784 -0.000000 + + 2 2 0 0 -2.053827 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053827 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379217 -35.991094 57.720189 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.944886 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.438219 0.000000 0.000000 0.147536 + 3 H 0.000000 0.000000 -4.506667 0.000000 0.000000 -0.147537 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3416421752601488 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000950646 8.12D-05 6.41D-05 43.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400095064631 + One-electron energy = -2.789634504517 + Two-electron energy = 0.789503897172 + Nuclear repulsion energy = 0.600035542715 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623708 2 H s 3 0.623708 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021272D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496164D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836422 2 H s 3 -0.836418 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.383404749690 0.000000000000 0.000000000000 + 0.000000000000 57.383404749690 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -5.961427 0.000000 + + 2 2 0 0 -2.060496 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060496 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410196 -36.188684 56.937866 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.961478 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.633699 0.000000 0.000000 0.163644 + 3 H 0.000000 0.000000 -4.327779 0.000000 0.000000 -0.163645 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000950646306449 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4665777521 1.19D-04 9.92D-05 43.4 + 2 -1.4665777575 8.19D-07 6.82D-07 43.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.466577757470 + One-electron energy = -2.945113208012 + Two-electron energy = 0.816578620353 + Nuclear repulsion energy = 0.661956830189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4223 + 2 -0.0801 + 3 0.3364 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.222747D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602137 2 H s 3 0.602137 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.010526D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.363897D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.897337 2 H s 3 -0.897334 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.677204142893 0.000000000000 0.000000000000 + 0.000000000000 56.677204142893 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -5.977539 -0.000000 + + 2 2 0 0 -2.059727 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059727 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.475427 -36.380775 56.237148 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.977566 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.839825 0.000000 0.000000 0.169164 + 3 H 0.000000 0.000000 -4.137741 0.000000 0.000000 -0.169164 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4665777574704504 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5347578519 8.83D-05 7.81D-05 43.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.534757851935 + One-electron energy = -3.144550195476 + Two-electron energy = 0.851865371814 + Nuclear repulsion energy = 0.757926971727 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4868 + 2 -0.0799 + 3 0.4624 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.867905D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577186 2 H s 3 0.577186 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993621D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.623778D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.000857 2 H s 3 -1.000856 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.127757933898 0.000000000000 0.000000000000 + 0.000000000000 56.127757933898 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -5.996253 0.000000 + + 2 2 0 0 -2.048263 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048263 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.576049 -36.604679 55.691968 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.996263 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.060260 0.000000 0.000000 0.147100 + 3 H 0.000000 0.000000 -3.936003 0.000000 0.000000 -0.147100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5347578519354548 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5832384179 3.31D-05 3.03D-05 43.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583238417862 + One-electron energy = -3.414913639551 + Two-electron energy = 0.896187175869 + Nuclear repulsion energy = 0.935488045821 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5778 + 2 -0.0797 + 3 0.6692 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.777661D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549048 2 H s 3 0.549048 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.970449D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.691794D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.210237 2 H s 3 -1.210236 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.072421421193 0.000000000000 0.000000000000 + 0.000000000000 56.072421421193 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.036234 0.000000 + + 2 2 0 0 -2.023343 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023343 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.709692 -37.085688 55.637061 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.036238 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.317120 0.000000 0.000000 0.029414 + 3 H 0.000000 0.000000 -3.719118 0.000000 0.000000 -0.029414 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5832384178620200 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876149 7.01D-05 6.94D-05 43.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087614864 + One-electron energy = -3.427382653236 + Two-electron energy = 0.889864559216 + Nuclear repulsion energy = 0.953430479156 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903671D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545821 2 H s 3 0.545821 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961635D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.010280D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246687 2 H s 3 -1.246687 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.414306230495 0.000000000000 0.000000000000 + 0.000000000000 62.414306230495 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.378340 0.000000 + + 2 2 0 0 -2.019714 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019714 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725837 -41.332752 61.929706 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.378341 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516541 0.000000 0.000000 -0.000379 + 3 H 0.000000 0.000000 -3.861800 0.000000 0.000000 0.000379 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840876148644032 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876181 3.42D-05 3.37D-05 43.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087618101 + One-electron energy = -3.405478978611 + Two-electron energy = 0.878940776973 + Nuclear repulsion energy = 0.942450583537 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903640D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545822 2 H s 3 0.545822 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956645D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.010198D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246677 2 H s 3 -1.246677 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.311040949864 0.000000000000 0.000000000000 + 0.000000000000 69.311040949864 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.726465 -0.000000 + + 2 2 0 0 -2.019714 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019714 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725834 -45.894866 68.772893 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.726466 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.690597 0.000000 0.000000 -0.000371 + 3 H 0.000000 0.000000 -4.035869 0.000000 0.000000 0.000371 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876181008035 + neb: sum0a,sum0b,sum0,sum0_old= 8.0136327449448486E-003 7.7457082174178637E-003 7.7457082174178637E-003 8.0136327449448486E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.3134448935801775E-002 + neb: switching to damped Verlet, time_step= 5.0000000000000010E-002 + + neb: Path Energy # 28 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877211043791 + neb: 3 -1.5840877340653408 + neb: 4 -1.5840861954544994 + neb: 5 -1.5787576031908990 + neb: 6 -1.5121691244674000 + neb: 7 -1.4421450202192814 + neb: 8 -1.3819343421938739 + neb: 9 -1.3302389031248973 + neb: 10 -1.2858803022297471 + neb: 11 -1.2481629232835829 + neb: 12 -1.2164171008439055 + neb: 13 -1.1899028679847823 + neb: 14 -1.1678789380801404 + neb: 15 -1.1496752366612601 + neb: 16 -1.1347192791169407 + neb: 17 -1.1225249052505775 + neb: 18 -1.1127716016466511 + neb: 19 -1.1049431071711060 + neb: 20 -1.0989540164717586 + neb: 21 -1.0946972835381985 + neb: 22 -1.0929731508368250 + neb: 23 -1.2944663347791925 + neb: 24 -1.3416421752601488 + neb: 25 -1.4000950646306449 + neb: 26 -1.4665777574704504 + neb: 27 -1.5347578519354548 + neb: 28 -1.5832384178620200 + neb: 29 -1.5840876148644032 + neb: 30 -1.5840876181008035 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129305 +H 0.000000 0.000000 1.417206 +H 0.000000 0.000000 -3.546511 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.029317 +H 0.000000 0.000000 1.317169 +H 0.000000 0.000000 -3.346486 + 3 +energy= -1.584086 +H 0.000000 0.000000 1.929851 +H 0.000000 0.000000 1.216380 +H 0.000000 0.000000 -3.146231 + 3 +energy= -1.578758 +H 0.000000 0.000000 1.858280 +H 0.000000 0.000000 1.068222 +H 0.000000 0.000000 -2.926502 + 3 +energy= -1.512169 +H 0.000000 0.000000 1.983624 +H 0.000000 0.000000 0.913327 +H 0.000000 0.000000 -2.896951 + 3 +energy= -1.442145 +H 0.000000 0.000000 2.088758 +H 0.000000 0.000000 0.796431 +H 0.000000 0.000000 -2.885189 + 3 +energy= -1.381934 +H 0.000000 0.000000 2.180479 +H 0.000000 0.000000 0.695384 +H 0.000000 0.000000 -2.875863 + 3 +energy= -1.330239 +H 0.000000 0.000000 2.266059 +H 0.000000 0.000000 0.600835 +H 0.000000 0.000000 -2.866894 + 3 +energy= -1.285880 +H 0.000000 0.000000 2.348567 +H 0.000000 0.000000 0.508944 +H 0.000000 0.000000 -2.857511 + 3 +energy= -1.248163 +H 0.000000 0.000000 2.429064 +H 0.000000 0.000000 0.418209 +H 0.000000 0.000000 -2.847273 + 3 +energy= -1.216417 +H 0.000000 0.000000 2.507905 +H 0.000000 0.000000 0.327929 +H 0.000000 0.000000 -2.835834 + 3 +energy= -1.189903 +H 0.000000 0.000000 2.585207 +H 0.000000 0.000000 0.237655 +H 0.000000 0.000000 -2.822862 + 3 +energy= -1.167879 +H 0.000000 0.000000 2.660961 +H 0.000000 0.000000 0.147055 +H 0.000000 0.000000 -2.808015 + 3 +energy= -1.149675 +H 0.000000 0.000000 2.735010 +H 0.000000 0.000000 0.055918 +H 0.000000 0.000000 -2.790927 + 3 +energy= -1.134719 +H 0.000000 0.000000 2.807006 +H 0.000000 0.000000 -0.035820 +H 0.000000 0.000000 -2.771186 + 3 +energy= -1.122525 +H 0.000000 0.000000 2.876392 +H 0.000000 0.000000 -0.128072 +H 0.000000 0.000000 -2.748320 + 3 +energy= -1.112772 +H 0.000000 0.000000 2.940080 +H 0.000000 0.000000 -0.221360 +H 0.000000 0.000000 -2.718719 + 3 +energy= -1.104943 +H 0.000000 0.000000 3.000729 +H 0.000000 0.000000 -0.314337 +H 0.000000 0.000000 -2.686392 + 3 +energy= -1.098954 +H 0.000000 0.000000 3.054030 +H 0.000000 0.000000 -0.406730 +H 0.000000 0.000000 -2.647300 + 3 +energy= -1.094697 +H 0.000000 0.000000 3.099393 +H 0.000000 0.000000 -0.497694 +H 0.000000 0.000000 -2.601698 + 3 +energy= -1.092973 +H 0.000000 0.000000 3.127530 +H 0.000000 0.000000 -0.584817 +H 0.000000 0.000000 -2.542713 + 3 +energy= -1.294466 +H 0.000000 0.000000 3.136507 +H 0.000000 0.000000 -0.666282 +H 0.000000 0.000000 -2.470225 + 3 +energy= -1.341642 +H 0.000000 0.000000 3.145897 +H 0.000000 0.000000 -0.761072 +H 0.000000 0.000000 -2.384825 + 3 +energy= -1.400095 +H 0.000000 0.000000 3.154677 +H 0.000000 0.000000 -0.864516 +H 0.000000 0.000000 -2.290161 + 3 +energy= -1.466578 +H 0.000000 0.000000 3.163190 +H 0.000000 0.000000 -0.973593 +H 0.000000 0.000000 -2.189597 + 3 +energy= -1.534758 +H 0.000000 0.000000 3.173085 +H 0.000000 0.000000 -1.090242 +H 0.000000 0.000000 -2.082842 + 3 +energy= -1.583238 +H 0.000000 0.000000 3.194239 +H 0.000000 0.000000 -1.226167 +H 0.000000 0.000000 -1.968072 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375271 +H 0.000000 0.000000 -1.331696 +H 0.000000 0.000000 -2.043576 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.559491 +H 0.000000 0.000000 -1.423802 +H 0.000000 0.000000 -2.135689 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 28 -1.401178 -1.149675 -1.584088 -1.092973 0.02313 0.00527 0.02152 0.07856 43.6 + + + it,converged= 28 F + neb: iteration # 29 + neb: using damped Verlet algorithm + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877211 2.22D-05 2.14D-05 43.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087721105 + One-electron energy = -3.406685694766 + Two-electron energy = 0.879632825359 + Nuclear repulsion energy = 0.942965148302 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902737D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545845 1 H s 2 0.545845 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956977D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246408 1 H s 2 -1.246408 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.813634523775 0.000000000000 0.000000000000 + 0.000000000000 68.813634523775 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.701936 -0.000000 + + 2 2 0 0 -2.019740 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019740 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725721 -45.565477 68.279349 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.023805 0.000000 0.000000 -0.000141 + 2 H 0.000000 0.000000 2.678132 0.000000 0.000000 0.000141 + 3 H 0.000000 0.000000 -6.701937 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877211045581 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877341 1.11D-05 9.42D-06 43.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734066 + One-electron energy = -3.430694688634 + Two-electron energy = 0.891630379915 + Nuclear repulsion energy = 0.954976574653 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902528D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545850 1 H s 2 0.545850 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962540D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007352D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246346 1 H s 2 -1.246346 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.370458412915 0.000000000000 0.000000000000 + 0.000000000000 61.370458412915 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.323944 -0.000000 + + 2 2 0 0 -2.019747 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019747 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725692 -40.641801 60.893963 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.834855 0.000000 0.000000 -0.000088 + 2 H 0.000000 0.000000 2.489090 0.000000 0.000000 0.000088 + 3 H 0.000000 0.000000 -6.323945 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877340655632 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840862109 1.23D-06 1.13D-06 43.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086210879 + One-electron energy = -3.456275218719 + Two-electron energy = 0.904948207884 + Nuclear repulsion energy = 0.967240799956 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0797 + 3 0.6993 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.896893D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545991 1 H s 2 0.545991 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969761D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.992933D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244669 1 H s 2 -1.244670 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.354696781401 0.000000000000 0.000000000000 + 0.000000000000 54.354696781401 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.945511 -0.000000 + + 2 2 0 0 -2.019909 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019909 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724975 -35.998686 53.932674 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.646892 0.000000 0.000000 0.001339 + 2 H 0.000000 0.000000 2.298626 0.000000 0.000000 -0.001339 + 3 H 0.000000 0.000000 -5.945517 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840862108786686 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5787576138 5.04D-05 5.03D-05 44.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578757613765 + One-electron energy = -3.399290651810 + Two-electron energy = 0.907673483924 + Nuclear repulsion energy = 0.912859554121 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5584 + 2 -0.0799 + 3 0.6219 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.583763D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.554317 1 H s 2 0.554317 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989032D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.218634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.158175 1 H s 2 -1.158179 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.358361027803 0.000000000000 0.000000000000 + 0.000000000000 47.358361027803 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.530258 -0.000000 + + 2 2 0 0 -2.028929 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028929 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.683559 -31.233568 46.990659 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.511642 0.000000 0.000000 0.067244 + 2 H 0.000000 0.000000 2.018647 0.000000 0.000000 -0.067245 + 3 H 0.000000 0.000000 -5.530289 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5787576137646662 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5121691369 1.83D-06 1.66D-06 44.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.512169136897 + One-electron energy = -3.114436737956 + Two-electron energy = 0.860540625605 + Nuclear repulsion energy = 0.741726975453 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4629 + 2 -0.0802 + 3 0.4138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.629155D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.585997 1 H s 2 0.585997 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022775D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.138414D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.958748 1 H s 2 -0.958758 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.367504321124 0.000000000000 0.000000000000 + 0.000000000000 47.367504321124 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.474354 -0.000000 + + 2 2 0 0 -2.053521 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053521 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.538009 -30.618959 46.999731 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.748508 0.000000 0.000000 0.159531 + 2 H 0.000000 0.000000 1.725938 0.000000 0.000000 -0.159532 + 3 H 0.000000 0.000000 -5.474446 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5121691368974606 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4421450275 2.32D-06 1.78D-06 44.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.442145027511 + One-electron energy = -2.930090100772 + Two-electron energy = 0.828344477643 + Nuclear repulsion energy = 0.659600595619 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4028 + 2 -0.0804 + 3 0.3018 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.028402D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.610256 1 H s 2 0.610256 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043082D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.018154D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.872087 1 H s 2 -0.872109 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.944343449341 0.000000000000 0.000000000000 + 0.000000000000 47.944343449341 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000057 5.452021 -0.000000 + + 2 2 0 0 -2.061082 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061082 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447899 -30.376018 47.572092 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.947183 0.000000 0.000000 0.169179 + 2 H 0.000000 0.000000 1.505037 0.000000 0.000000 -0.169179 + 3 H 0.000000 0.000000 -5.452220 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4421450275105148 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3819343463 3.00D-06 2.53D-06 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.381934346307 + One-electron energy = -2.797095704027 + Two-electron energy = 0.806002845708 + Nuclear repulsion energy = 0.609158512012 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3586 + 2 -0.0805 + 3 0.2294 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.586338D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.629355 1 H s 2 0.629356 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054395D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999984 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.293601D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.823265 1 H s 2 -0.823305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.617730358188 0.000000000000 0.000000000000 + 0.000000000000 48.617730358188 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000089 5.434211 -0.000000 + + 2 2 0 0 -2.059161 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059161 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.397584 -30.184036 48.240250 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.120510 0.000000 0.000000 0.159541 + 2 H 0.000000 0.000000 1.314086 0.000000 0.000000 -0.159540 + 3 H 0.000000 0.000000 -5.434595 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3819343463070484 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3302389059 5.43D-06 5.37D-06 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.330238905885 + One-electron energy = -2.693573551014 + Two-electron energy = 0.789858811641 + Nuclear repulsion energy = 0.573475833487 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3230 + 2 -0.0806 + 3 0.1773 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.230022D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645057 1 H s 2 0.645060 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.059217D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999971 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.772900D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.791317 1 H s 2 -0.791386 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.360829186597 0.000000000000 0.000000000000 + 0.000000000000 49.360829186597 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000129 5.416947 0.000000 + + 2 2 0 0 -2.051753 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051753 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376481 -29.999986 48.977580 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.282232 0.000000 0.000000 0.143500 + 2 H 0.000000 0.000000 1.135415 0.000000 0.000000 -0.143497 + 3 H 0.000000 0.000000 -5.417647 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3302389058850572 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2858803044 8.38D-08 7.42D-08 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285880304438 + One-electron energy = -2.610521738641 + Two-electron energy = 0.778149010888 + Nuclear repulsion energy = 0.546492423315 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2932 + 2 -0.0806 + 3 0.1379 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.932052D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658134 1 H s 2 0.658146 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.058619D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999951 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.379036D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.768832 1 H s 2 -0.768944 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.170780935066 0.000000000000 0.000000000000 + 0.000000000000 50.170780935066 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.398679 -0.000000 + + 2 2 0 0 -2.041140 -0.649496 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041140 -0.649496 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379206 -29.808057 49.781243 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.438149 0.000000 0.000000 0.125523 + 2 H 0.000000 0.000000 0.961766 0.000000 0.000000 -0.125516 + 3 H 0.000000 0.000000 -5.399915 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2858803044379512 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2481629252 6.14D-07 4.66D-07 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.248162925203 + One-electron energy = -2.543560809848 + Two-electron energy = 0.769893378923 + Nuclear repulsion energy = 0.525504505722 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2680 + 2 -0.0805 + 3 0.1074 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.680336D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668955 1 H s 2 0.668978 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053308D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999918 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.073925D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752454 1 H s 2 -0.752638 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.041938201872 0.000000000000 0.000000000000 + 0.000000000000 51.041938201872 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000180 5.378433 -0.000000 + + 2 2 0 0 -2.028971 -0.649475 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028971 -0.649475 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401962 -29.599453 50.645636 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.590267 0.000000 0.000000 0.107715 + 2 H 0.000000 0.000000 0.790301 0.000000 0.000000 -0.107702 + 3 H 0.000000 0.000000 -5.380568 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2481629252025277 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2164171026 1.21D-06 9.31D-07 44.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.216417102560 + One-electron energy = -2.489888930773 + Two-electron energy = 0.764437962546 + Nuclear repulsion energy = 0.509033865666 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2467 + 2 -0.0804 + 3 0.0834 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.467445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677774 1 H s 2 0.677817 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043757D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999864 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.343390D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740320 1 H s 2 -0.740619 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.966395846558 0.000000000000 0.000000000000 + 0.000000000000 51.966395846558 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000197 5.355331 -0.000000 + + 2 2 0 0 -2.016486 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016486 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440494 -29.367482 51.562916 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.739255 0.000000 0.000000 0.091222 + 2 H 0.000000 0.000000 0.619696 0.000000 0.000000 -0.091198 + 3 H 0.000000 0.000000 -5.358951 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2164171025604040 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1899028695 1.82D-06 1.44D-06 44.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.189902869542 + One-electron energy = -2.447388325469 + Two-electron energy = 0.761314946402 + Nuclear repulsion energy = 0.496170509526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2288 + 2 -0.0803 + 3 0.0644 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.287558D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684825 1 H s 2 0.684901 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030289D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999777 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.442984D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731246 1 H s 2 -0.731728 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.935419812325 0.000000000000 0.000000000000 + 0.000000000000 52.935419812325 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000188 5.328386 0.000000 + + 2 2 0 0 -2.004559 -0.649386 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004559 -0.649386 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.490313 -29.106034 52.524416 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.885335 0.000000 0.000000 0.076582 + 2 H 0.000000 0.000000 0.449102 0.000000 0.000000 -0.076539 + 3 H 0.000000 0.000000 -5.334438 0.000000 0.000000 -0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1899028695416050 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1678789395 2.45D-06 2.01D-06 44.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.167878939511 + One-electron energy = -2.414408364621 + Two-electron energy = 0.760195446072 + Nuclear repulsion energy = 0.486333979038 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2136 + 2 -0.0801 + 3 0.0492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.135874D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690328 1 H s 2 0.690458 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012926D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999638 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.923632D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724418 1 H s 2 -0.725189 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.939416106161 0.000000000000 0.000000000000 + 0.000000000000 53.939416106161 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000142 5.296373 0.000000 + + 2 2 0 0 -1.993752 -0.649301 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993752 -0.649301 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.546953 -28.809235 53.520617 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.028489 0.000000 0.000000 0.063918 + 2 H 0.000000 0.000000 0.277893 0.000000 0.000000 -0.063844 + 3 H 0.000000 0.000000 -5.306382 0.000000 0.000000 -0.000074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1678789395109226 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1496752380 3.15D-06 2.70D-06 44.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.149675237996 + One-electron energy = -2.389710280250 + Two-electron energy = 0.760869677333 + Nuclear repulsion energy = 0.479165364921 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2009 + 2 -0.0799 + 3 0.0370 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.008591D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694486 1 H s 2 0.694704 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991213D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999415 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.703641D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719234 1 H s 2 -0.720467 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.966542395634 0.000000000000 0.000000000000 + 0.000000000000 54.966542395634 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000049 5.257656 0.000000 + + 2 2 0 0 -1.984386 -0.649169 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984386 -0.649169 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.606376 -28.471367 54.539769 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.168421 0.000000 0.000000 0.053125 + 2 H 0.000000 0.000000 0.105669 0.000000 0.000000 -0.053000 + 3 H 0.000000 0.000000 -5.274090 0.000000 0.000000 -0.000125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1496752379962785 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1347192804 4.10D-06 3.66D-06 44.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134719280384 + One-electron energy = -2.372426555416 + Two-electron energy = 0.763239695062 + Nuclear repulsion energy = 0.474467579970 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1903 + 2 -0.0796 + 3 0.0273 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.902854D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697468 1 H s 2 0.697830 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964015D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999054 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.726050D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715223 1 H s 2 -0.717191 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.000732450077 0.000000000000 0.000000000000 + 0.000000000000 56.000732450077 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000086 5.209914 0.000000 + + 2 2 0 0 -1.976608 -0.648968 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976608 -0.648968 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.665365 -28.086991 55.565929 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.304474 0.000000 0.000000 0.044022 + 2 H 0.000000 0.000000 -0.067690 0.000000 0.000000 -0.043813 + 3 H 0.000000 0.000000 -5.236784 0.000000 0.000000 -0.000209 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1347192803838957 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1225249133 5.56D-06 5.15D-06 44.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122524913325 + One-electron energy = -2.362013848207 + Two-electron energy = 0.767321049093 + Nuclear repulsion energy = 0.472167885789 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1817 + 2 -0.0793 + 3 0.0195 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.816639D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699396 1 H s 2 0.699996 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.929312D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998464 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.953170D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711971 1 H s 2 -0.715121 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.020186085313 0.000000000000 0.000000000000 + 0.000000000000 57.020186085313 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000215 5.149672 0.000000 + + 2 2 0 0 -1.970440 -0.648666 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970440 -0.648666 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721842 -27.651421 56.577467 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.435595 0.000000 0.000000 0.036433 + 2 H 0.000000 0.000000 -0.242021 0.000000 0.000000 -0.036080 + 3 H 0.000000 0.000000 -5.193573 0.000000 0.000000 -0.000353 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1225249133247961 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1127716085 8.15D-06 7.80D-06 44.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.112771608537 + One-electron energy = -2.359276378823 + Two-electron energy = 0.773711332005 + Nuclear repulsion energy = 0.472793438281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1750 + 2 -0.0788 + 3 0.0137 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.749761D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700267 1 H s 2 0.701281 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.883344D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997447 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.374407D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714186 2 H s 1 0.709049 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.888313993541 0.000000000000 0.000000000000 + 0.000000000000 57.888313993541 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000164 5.064714 0.000000 + + 2 2 0 0 -1.965909 -0.648205 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965909 -0.648205 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.774888 -27.103197 57.438855 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.555948 0.000000 0.000000 0.030248 + 2 H 0.000000 0.000000 -0.418310 0.000000 0.000000 -0.029632 + 3 H 0.000000 0.000000 -5.137637 0.000000 0.000000 -0.000615 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1127716085371202 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1049431132 1.20D-05 1.18D-05 44.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104943113227 + One-electron energy = -2.362790227314 + Two-electron energy = 0.782082976276 + Nuclear repulsion energy = 0.475764137811 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1701 + 2 -0.0782 + 3 0.0097 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.700768D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700030 1 H s 2 0.701768 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.822461D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995708 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.745141D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714352 2 H s 1 0.705957 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.735457455925 0.000000000000 0.000000000000 + 0.000000000000 58.735457455925 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000394 4.954928 0.000000 + + 2 2 0 0 -1.962877 -0.647538 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962877 -0.647538 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.825811 -26.535373 58.279421 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.670559 0.000000 0.000000 0.025201 + 2 H 0.000000 0.000000 -0.594011 0.000000 0.000000 -0.024097 + 3 H 0.000000 0.000000 -5.076548 0.000000 0.000000 -0.001104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1049431132273335 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0989540222 1.40D-05 9.92D-06 44.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098954022227 + One-electron energy = -2.374348179267 + Two-electron energy = 0.793490349574 + Nuclear repulsion energy = 0.481903807466 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1674 + 2 -0.0774 + 3 0.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.673614D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698207 1 H s 2 0.701322 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.742398D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992491 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.002997D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715936 2 H s 1 0.701904 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.386285588526 0.000000000000 0.000000000000 + 0.000000000000 59.386285588526 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002361 4.794334 0.000000 + + 2 2 0 0 -1.961527 -0.646578 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961527 -0.646578 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.876128 -25.900046 58.925196 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.771282 0.000000 0.000000 0.021210 + 2 H 0.000000 0.000000 -0.768608 0.000000 0.000000 -0.019113 + 3 H 0.000000 0.000000 -5.002674 0.000000 0.000000 -0.002097 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0989540222271703 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0946972894 3.40D-05 2.54D-05 44.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094697289436 + One-electron energy = -2.395002982607 + Two-electron energy = 0.808863242643 + Nuclear repulsion energy = 0.491442450528 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1676 + 2 -0.0764 + 3 0.0095 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.675823D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699612 2 H s 1 0.693567 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.643227D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.985970 3 H s 1 -0.188577 1 H s + + Vector 3 Occ=0.000000D+00 E= 9.454053D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719561 2 H s 1 0.695289 1 H s + 3 0.165904 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.825537400868 0.000000000000 0.000000000000 + 0.000000000000 59.825537400868 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007302 4.542298 0.000000 + + 2 2 0 0 -1.962290 -0.645260 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962290 -0.645260 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.927767 -25.267674 59.361037 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.857006 0.000000 0.000000 0.018053 + 2 H 0.000000 0.000000 -0.940507 0.000000 0.000000 -0.013722 + 3 H 0.000000 0.000000 -4.916499 0.000000 0.000000 -0.004331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0946972894357170 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0929731529 5.52D-06 4.44D-06 44.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092973152933 + One-electron energy = -2.431739491536 + Two-electron energy = 0.832617545491 + Nuclear repulsion energy = 0.506148793113 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1744 + 2 -0.0755 + 3 0.0182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.743887D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695168 2 H s 1 0.680099 1 H s + 3 0.153423 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.550450D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.967634 3 H s 1 -0.274663 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.819110D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.727366 2 H s 1 0.679734 1 H s + 3 0.238165 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.703433003464 0.000000000000 0.000000000000 + 0.000000000000 59.703433003464 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.08 0.08 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.018612 4.009853 0.000000 + + 2 2 0 0 -1.967757 -0.643606 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967757 -0.643606 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.968619 -24.752069 59.239881 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.910177 0.000000 0.000000 0.015587 + 2 H 0.000000 0.000000 -1.105144 0.000000 0.000000 -0.004407 + 3 H 0.000000 0.000000 -4.805033 0.000000 0.000000 -0.011180 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0929731529330300 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2944663401 1.30D-07 1.29D-07 44.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.294466340081 + One-electron energy = -2.577293176286 + Two-electron energy = 0.755944795270 + Nuclear repulsion energy = 0.526882040935 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2989 + 2 -0.0803 + 3 0.1451 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.989223D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655657 2 H s 3 0.655655 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.026765D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999992 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.451427D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.772947 2 H s 3 -0.772931 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.964814721210 0.000000000000 0.000000000000 + 0.000000000000 58.964814721210 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000021 -5.926940 0.000000 + + 2 2 0 0 -2.043477 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043477 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376993 -35.780362 58.506997 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927141 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.259090 0.000000 0.000000 0.129272 + 3 H 0.000000 0.000000 -4.668050 0.000000 0.000000 -0.129274 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2944663400810901 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3416421799 9.94D-05 7.61D-05 44.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341642179861 + One-electron energy = -2.668288695213 + Two-electron energy = 0.769624956114 + Nuclear repulsion energy = 0.557021559238 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3307 + 2 -0.0803 + 3 0.1881 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.307393D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641650 2 H s 3 0.641650 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.026331D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.880985D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797800 2 H s 3 -0.797791 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.171848236048 0.000000000000 0.000000000000 + 0.000000000000 58.171848236048 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.944784 -0.000000 + + 2 2 0 0 -2.053827 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053827 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379217 -35.991093 57.720188 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.944886 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.438219 0.000000 0.000000 0.147536 + 3 H 0.000000 0.000000 -4.506667 0.000000 0.000000 -0.147537 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3416421798607554 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000950683 8.12D-05 6.41D-05 44.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400095068263 + One-electron energy = -2.789634518726 + Two-electron energy = 0.789503901644 + Nuclear repulsion energy = 0.600035548818 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623708 2 H s 3 0.623708 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021272D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496164D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836422 2 H s 3 -0.836418 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.383403283949 0.000000000000 0.000000000000 + 0.000000000000 57.383403283949 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -5.961427 0.000000 + + 2 2 0 0 -2.060496 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060496 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410196 -36.188683 56.937864 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.961478 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.633699 0.000000 0.000000 0.163644 + 3 H 0.000000 0.000000 -4.327779 0.000000 0.000000 -0.163645 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000950682634050 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4665777614 8.19D-07 6.82D-07 44.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.466577761418 + One-electron energy = -2.945113223873 + Two-electron energy = 0.816578625030 + Nuclear repulsion energy = 0.661956837426 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4223 + 2 -0.0801 + 3 0.3364 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.222747D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602137 2 H s 3 0.602137 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.010526D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.363897D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.897337 2 H s 3 -0.897334 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.677202754391 0.000000000000 0.000000000000 + 0.000000000000 56.677202754391 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -5.977539 -0.000000 + + 2 2 0 0 -2.059727 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059727 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.475427 -36.380774 56.237147 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.977566 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.839825 0.000000 0.000000 0.169164 + 3 H 0.000000 0.000000 -4.137741 0.000000 0.000000 -0.169164 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4665777614177968 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5347578577 8.83D-05 7.81D-05 44.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.534757857734 + One-electron energy = -3.144550221277 + Two-electron energy = 0.851865378068 + Nuclear repulsion energy = 0.757926985476 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4868 + 2 -0.0799 + 3 0.4624 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.867905D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577186 2 H s 3 0.577186 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993621D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.623778D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.000857 2 H s 3 -1.000856 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.127756605209 0.000000000000 0.000000000000 + 0.000000000000 56.127756605209 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -5.996253 0.000000 + + 2 2 0 0 -2.048263 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048263 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.576049 -36.604678 55.691967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.996263 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.060260 0.000000 0.000000 0.147100 + 3 H 0.000000 0.000000 -3.936003 0.000000 0.000000 -0.147100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5347578577335863 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5832384200 3.31D-05 3.03D-05 44.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583238419959 + One-electron energy = -3.414913686665 + Two-electron energy = 0.896187183858 + Nuclear repulsion energy = 0.935488082848 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5778 + 2 -0.0797 + 3 0.6692 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.777661D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549048 2 H s 3 0.549048 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.970449D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.691794D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.210237 2 H s 3 -1.210236 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.072420880583 0.000000000000 0.000000000000 + 0.000000000000 56.072420880583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.036234 0.000000 + + 2 2 0 0 -2.023343 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023343 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.709692 -37.085688 55.637061 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.036238 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.317120 0.000000 0.000000 0.029414 + 3 H 0.000000 0.000000 -3.719118 0.000000 0.000000 -0.029414 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5832384199587495 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876149 7.01D-05 6.94D-05 44.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087614866 + One-electron energy = -3.427382650663 + Two-electron energy = 0.889864558761 + Nuclear repulsion energy = 0.953430477037 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903671D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545821 2 H s 3 0.545821 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961635D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.010280D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246687 2 H s 3 -1.246687 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.414306286434 0.000000000000 0.000000000000 + 0.000000000000 62.414306286434 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.378340 0.000000 + + 2 2 0 0 -2.019714 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019714 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725837 -41.332752 61.929706 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.378341 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516541 0.000000 0.000000 -0.000379 + 3 H 0.000000 0.000000 -3.861800 0.000000 0.000000 0.000379 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840876148659668 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876181 3.42D-05 3.37D-05 44.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087618102 + One-electron energy = -3.405478975454 + Two-electron energy = 0.878940776305 + Nuclear repulsion energy = 0.942450581046 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903640D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545822 2 H s 3 0.545822 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956645D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.010198D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246677 2 H s 3 -1.246677 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.311041135851 0.000000000000 0.000000000000 + 0.000000000000 69.311041135851 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.726465 -0.000000 + + 2 2 0 0 -2.019714 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019714 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725834 -45.894866 68.772893 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.726466 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.690597 0.000000 0.000000 -0.000371 + 3 H 0.000000 0.000000 -4.035869 0.000000 0.000000 0.000371 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876181022649 + neb: imax,Gmax= 39 2.3134439760683051E-002 + neb: switching to fixed point, time_step= 5.0000000000000010E-002 + + neb: Path Energy # 29 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877211045581 + neb: 3 -1.5840877340655632 + neb: 4 -1.5840862108786686 + neb: 5 -1.5787576137646662 + neb: 6 -1.5121691368974606 + neb: 7 -1.4421450275105148 + neb: 8 -1.3819343463070484 + neb: 9 -1.3302389058850572 + neb: 10 -1.2858803044379512 + neb: 11 -1.2481629252025277 + neb: 12 -1.2164171025604040 + neb: 13 -1.1899028695416050 + neb: 14 -1.1678789395109226 + neb: 15 -1.1496752379962785 + neb: 16 -1.1347192803838957 + neb: 17 -1.1225249133247961 + neb: 18 -1.1127716085371202 + neb: 19 -1.1049431132273335 + neb: 20 -1.0989540222271703 + neb: 21 -1.0946972894357170 + neb: 22 -1.0929731529330300 + neb: 23 -1.2944663400810901 + neb: 24 -1.3416421798607554 + neb: 25 -1.4000950682634050 + neb: 26 -1.4665777614177968 + neb: 27 -1.5347578577335863 + neb: 28 -1.5832384199587495 + neb: 29 -1.5840876148659668 + neb: 30 -1.5840876181022649 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129305 +H 0.000000 0.000000 1.417206 +H 0.000000 0.000000 -3.546511 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.029317 +H 0.000000 0.000000 1.317169 +H 0.000000 0.000000 -3.346486 + 3 +energy= -1.584086 +H 0.000000 0.000000 1.929851 +H 0.000000 0.000000 1.216380 +H 0.000000 0.000000 -3.146231 + 3 +energy= -1.578758 +H 0.000000 0.000000 1.858280 +H 0.000000 0.000000 1.068222 +H 0.000000 0.000000 -2.926502 + 3 +energy= -1.512169 +H 0.000000 0.000000 1.983624 +H 0.000000 0.000000 0.913327 +H 0.000000 0.000000 -2.896951 + 3 +energy= -1.442145 +H 0.000000 0.000000 2.088758 +H 0.000000 0.000000 0.796431 +H 0.000000 0.000000 -2.885189 + 3 +energy= -1.381934 +H 0.000000 0.000000 2.180479 +H 0.000000 0.000000 0.695384 +H 0.000000 0.000000 -2.875863 + 3 +energy= -1.330239 +H 0.000000 0.000000 2.266059 +H 0.000000 0.000000 0.600835 +H 0.000000 0.000000 -2.866894 + 3 +energy= -1.285880 +H 0.000000 0.000000 2.348567 +H 0.000000 0.000000 0.508944 +H 0.000000 0.000000 -2.857511 + 3 +energy= -1.248163 +H 0.000000 0.000000 2.429064 +H 0.000000 0.000000 0.418209 +H 0.000000 0.000000 -2.847273 + 3 +energy= -1.216417 +H 0.000000 0.000000 2.507905 +H 0.000000 0.000000 0.327929 +H 0.000000 0.000000 -2.835834 + 3 +energy= -1.189903 +H 0.000000 0.000000 2.585207 +H 0.000000 0.000000 0.237655 +H 0.000000 0.000000 -2.822862 + 3 +energy= -1.167879 +H 0.000000 0.000000 2.660961 +H 0.000000 0.000000 0.147055 +H 0.000000 0.000000 -2.808015 + 3 +energy= -1.149675 +H 0.000000 0.000000 2.735010 +H 0.000000 0.000000 0.055918 +H 0.000000 0.000000 -2.790927 + 3 +energy= -1.134719 +H 0.000000 0.000000 2.807005 +H 0.000000 0.000000 -0.035820 +H 0.000000 0.000000 -2.771186 + 3 +energy= -1.122525 +H 0.000000 0.000000 2.876392 +H 0.000000 0.000000 -0.128072 +H 0.000000 0.000000 -2.748320 + 3 +energy= -1.112772 +H 0.000000 0.000000 2.940080 +H 0.000000 0.000000 -0.221360 +H 0.000000 0.000000 -2.718719 + 3 +energy= -1.104943 +H 0.000000 0.000000 3.000729 +H 0.000000 0.000000 -0.314337 +H 0.000000 0.000000 -2.686392 + 3 +energy= -1.098954 +H 0.000000 0.000000 3.054030 +H 0.000000 0.000000 -0.406730 +H 0.000000 0.000000 -2.647300 + 3 +energy= -1.094697 +H 0.000000 0.000000 3.099393 +H 0.000000 0.000000 -0.497694 +H 0.000000 0.000000 -2.601698 + 3 +energy= -1.092973 +H 0.000000 0.000000 3.127530 +H 0.000000 0.000000 -0.584817 +H 0.000000 0.000000 -2.542713 + 3 +energy= -1.294466 +H 0.000000 0.000000 3.136506 +H 0.000000 0.000000 -0.666282 +H 0.000000 0.000000 -2.470225 + 3 +energy= -1.341642 +H 0.000000 0.000000 3.145897 +H 0.000000 0.000000 -0.761072 +H 0.000000 0.000000 -2.384825 + 3 +energy= -1.400095 +H 0.000000 0.000000 3.154677 +H 0.000000 0.000000 -0.864516 +H 0.000000 0.000000 -2.290161 + 3 +energy= -1.466578 +H 0.000000 0.000000 3.163190 +H 0.000000 0.000000 -0.973593 +H 0.000000 0.000000 -2.189597 + 3 +energy= -1.534758 +H 0.000000 0.000000 3.173085 +H 0.000000 0.000000 -1.090242 +H 0.000000 0.000000 -2.082842 + 3 +energy= -1.583238 +H 0.000000 0.000000 3.194239 +H 0.000000 0.000000 -1.226167 +H 0.000000 0.000000 -1.968072 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375271 +H 0.000000 0.000000 -1.331696 +H 0.000000 0.000000 -2.043576 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.559491 +H 0.000000 0.000000 -1.423802 +H 0.000000 0.000000 -2.135689 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 29 -1.401178 -1.149675 -1.584088 -1.092973 0.02313 0.00527 0.00000 0.00000 44.8 + ok ok + + it,converged= 29 F + neb: iteration # 30 + neb: using fixed point + neb: ||,= 2.8390226255585989E-003 7.7457075391647277E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877242 2.22D-05 2.14D-05 45.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087724185 + One-electron energy = -3.406667602465 + Two-electron energy = 0.879628944091 + Nuclear repulsion energy = 0.942950934189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902685D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956977D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007750D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246393 1 H s 2 -1.246393 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.814741942019 0.000000000000 0.000000000000 + 0.000000000000 68.814741942019 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.701989 -0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725714 -45.566189 68.280447 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.023843 0.000000 0.000000 -0.000128 + 2 H 0.000000 0.000000 2.678147 0.000000 0.000000 0.000128 + 3 H 0.000000 0.000000 -6.701990 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877241849873 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877348 1.11D-05 9.42D-06 45.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734821 + One-electron energy = -3.430689092423 + Two-electron energy = 0.891629571722 + Nuclear repulsion energy = 0.954971785879 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902508D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545851 1 H s 2 0.545851 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962541D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007301D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246340 1 H s 2 -1.246340 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.370428795954 0.000000000000 0.000000000000 + 0.000000000000 61.370428795954 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.323941 -0.000000 + + 2 2 0 0 -2.019747 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019747 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725690 -40.641773 60.893934 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.834859 0.000000 0.000000 -0.000083 + 2 H 0.000000 0.000000 2.489084 0.000000 0.000000 0.000083 + 3 H 0.000000 0.000000 -6.323943 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877348212850 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840863832 1.25D-06 1.23D-06 45.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086383247 + One-electron energy = -3.456378456733 + Two-electron energy = 0.904970012184 + Nuclear repulsion energy = 0.967322061302 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5897 + 2 -0.0797 + 3 0.6994 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.897191D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545984 1 H s 2 0.545984 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969759D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.993696D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.244758 1 H s 2 -1.244759 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.350455991274 0.000000000000 0.000000000000 + 0.000000000000 54.350455991274 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.945285 -0.000000 + + 2 2 0 0 -2.019900 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019900 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725013 -35.996000 53.928466 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.646712 0.000000 0.000000 0.001264 + 2 H 0.000000 0.000000 2.298579 0.000000 0.000000 -0.001264 + 3 H 0.000000 0.000000 -5.945291 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840863832473522 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5788543677 5.19D-05 5.18D-05 45.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578854367750 + One-electron energy = -3.400251891253 + Two-electron energy = 0.907854358992 + Nuclear repulsion energy = 0.913543164511 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5587 + 2 -0.0799 + 3 0.6226 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.586763D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.554232 1 H s 2 0.554232 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988971D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.225808D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.158946 1 H s 2 -1.158950 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.341658955656 0.000000000000 0.000000000000 + 0.000000000000 47.341658955656 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.529389 -0.000000 + + 2 2 0 0 -2.028843 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028843 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.683974 -31.223956 46.974087 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.510485 0.000000 0.000000 0.066725 + 2 H 0.000000 0.000000 2.018935 0.000000 0.000000 -0.066726 + 3 H 0.000000 0.000000 -5.529420 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5788543677499618 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5122833002 2.95D-06 2.56D-06 45.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.512283300175 + One-electron energy = -3.114860149791 + Two-electron energy = 0.860639958672 + Nuclear repulsion energy = 0.741936890944 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4630 + 2 -0.0802 + 3 0.4141 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.630278D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.585955 1 H s 2 0.585954 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022779D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.140647D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.958935 1 H s 2 -0.958946 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.352687038328 0.000000000000 0.000000000000 + 0.000000000000 47.352687038328 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.473546 -0.000000 + + 2 2 0 0 -2.053498 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053498 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.538187 -30.610122 46.985029 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.747747 0.000000 0.000000 0.159485 + 2 H 0.000000 0.000000 1.725892 0.000000 0.000000 -0.159486 + 3 H 0.000000 0.000000 -5.473639 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5122833001750142 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4422120081 4.37D-06 3.76D-06 45.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.442212008067 + One-electron energy = -2.930325938540 + Two-electron energy = 0.828410442352 + Nuclear repulsion energy = 0.659703488120 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4029 + 2 -0.0804 + 3 0.3019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.028920D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.610234 1 H s 2 0.610234 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043118D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.019054D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.872151 1 H s 2 -0.872173 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.930192923475 0.000000000000 0.000000000000 + 0.000000000000 47.930192923475 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000057 5.451221 -0.000000 + + 2 2 0 0 -2.061080 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061080 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447968 -30.367303 47.558051 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.946585 0.000000 0.000000 0.169183 + 2 H 0.000000 0.000000 1.504836 0.000000 0.000000 -0.169183 + 3 H 0.000000 0.000000 -5.451421 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4422120080673482 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3819721346 5.90D-06 4.36D-06 45.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.381972134613 + One-electron energy = -2.797252328079 + Two-electron energy = 0.806054271459 + Nuclear repulsion energy = 0.609225922007 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3587 + 2 -0.0805 + 3 0.2294 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.586604D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.629343 1 H s 2 0.629344 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054445D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999984 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.294012D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.823291 1 H s 2 -0.823331 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.604201734189 0.000000000000 0.000000000000 + 0.000000000000 48.604201734189 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000089 5.433429 -0.000000 + + 2 2 0 0 -2.059164 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059164 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.397608 -30.175531 48.226827 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.120000 0.000000 0.000000 0.159551 + 2 H 0.000000 0.000000 1.313813 0.000000 0.000000 -0.159549 + 3 H 0.000000 0.000000 -5.433813 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3819721346133438 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3302642615 8.40D-06 5.33D-06 45.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.330264261474 + One-electron energy = -2.693700394983 + Two-electron energy = 0.789904768106 + Nuclear repulsion energy = 0.573531365403 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3230 + 2 -0.0806 + 3 0.1773 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.230194D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.645050 1 H s 2 0.645053 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.059271D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999971 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.773138D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.791331 1 H s 2 -0.791400 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.347775966523 0.000000000000 0.000000000000 + 0.000000000000 49.347775966523 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000129 5.416184 0.000000 + + 2 2 0 0 -2.051758 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051758 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376486 -29.991723 48.964628 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.281763 0.000000 0.000000 0.143510 + 2 H 0.000000 0.000000 1.135122 0.000000 0.000000 -0.143506 + 3 H 0.000000 0.000000 -5.416884 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3302642614742475 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2859005846 7.66D-06 5.72D-06 45.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285900584552 + One-electron energy = -2.610636937590 + Two-electron energy = 0.778192763846 + Nuclear repulsion energy = 0.546543589193 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2932 + 2 -0.0806 + 3 0.1379 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.932188D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658128 1 H s 2 0.658141 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.058673D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999951 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.379209D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.768841 1 H s 2 -0.768953 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.158115223798 0.000000000000 0.000000000000 + 0.000000000000 50.158115223798 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.397937 -0.000000 + + 2 2 0 0 -2.041146 -0.649496 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041146 -0.649496 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379200 -29.800055 49.768675 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.437698 0.000000 0.000000 0.125532 + 2 H 0.000000 0.000000 0.961476 0.000000 0.000000 -0.125525 + 3 H 0.000000 0.000000 -5.399174 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2859005845515794 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2481805518 9.10D-06 6.97D-06 45.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.248180551813 + One-electron energy = -2.543670156208 + Two-electron energy = 0.769935971073 + Nuclear repulsion energy = 0.525553633322 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2680 + 2 -0.0805 + 3 0.1074 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.680454D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668950 1 H s 2 0.668973 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053358D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999918 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.074065D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752461 1 H s 2 -0.752646 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.029630384089 0.000000000000 0.000000000000 + 0.000000000000 51.029630384089 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000180 5.377714 -0.000000 + + 2 2 0 0 -2.028978 -0.649475 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028978 -0.649475 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401947 -29.591728 50.633424 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.589826 0.000000 0.000000 0.107724 + 2 H 0.000000 0.000000 0.790024 0.000000 0.000000 -0.107711 + 3 H 0.000000 0.000000 -5.379850 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2481805518132891 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2164328718 1.07D-05 8.38D-06 45.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.216432871831 + One-electron energy = -2.489994463508 + Two-electron energy = 0.764479791225 + Nuclear repulsion energy = 0.509081800453 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2468 + 2 -0.0804 + 3 0.0834 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.467553D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677769 1 H s 2 0.677813 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043800D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999864 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.344581D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740326 1 H s 2 -0.740625 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.954436927384 0.000000000000 0.000000000000 + 0.000000000000 51.954436927384 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000197 5.354636 -0.000000 + + 2 2 0 0 -2.016493 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016493 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440471 -29.360049 51.551050 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.738822 0.000000 0.000000 0.091230 + 2 H 0.000000 0.000000 0.619436 0.000000 0.000000 -0.091206 + 3 H 0.000000 0.000000 -5.358257 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2164328718306086 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1899171702 1.25D-05 9.93D-06 45.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.189917170180 + One-electron energy = -2.447491090033 + Two-electron energy = 0.761356237661 + Nuclear repulsion energy = 0.496217682192 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2288 + 2 -0.0803 + 3 0.0644 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.287657D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684821 1 H s 2 0.684897 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030323D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999777 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.444037D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731251 1 H s 2 -0.731733 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.923801098542 0.000000000000 0.000000000000 + 0.000000000000 52.923801098542 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000189 5.327715 0.000000 + + 2 2 0 0 -2.004565 -0.649386 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004565 -0.649386 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.490284 -29.098905 52.512888 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.884908 0.000000 0.000000 0.076590 + 2 H 0.000000 0.000000 0.448861 0.000000 0.000000 -0.076547 + 3 H 0.000000 0.000000 -5.333769 0.000000 0.000000 -0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1899171701802227 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1678920818 1.46D-05 1.16D-05 45.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.167892081819 + One-electron energy = -2.414509181714 + Two-electron energy = 0.760236389102 + Nuclear repulsion energy = 0.486380710793 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2136 + 2 -0.0801 + 3 0.0492 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.135968D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690325 1 H s 2 0.690455 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012947D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999638 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.924596D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724421 1 H s 2 -0.725194 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.928114926860 0.000000000000 0.000000000000 + 0.000000000000 53.928114926860 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000143 5.295725 0.000000 + + 2 2 0 0 -1.993758 -0.649301 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993758 -0.649301 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.546919 -28.802416 53.509404 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.028065 0.000000 0.000000 0.063926 + 2 H 0.000000 0.000000 0.277674 0.000000 0.000000 -0.063852 + 3 H 0.000000 0.000000 -5.305739 0.000000 0.000000 -0.000074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1678920818185454 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1496875069 1.69D-05 1.36D-05 45.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.149687506918 + One-electron energy = -2.389809926799 + Two-electron energy = 0.760910462869 + Nuclear repulsion energy = 0.479211957011 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2009 + 2 -0.0799 + 3 0.0370 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.008683D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694483 1 H s 2 0.694701 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991218D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999415 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.704556D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719237 1 H s 2 -0.720471 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.955513191102 0.000000000000 0.000000000000 + 0.000000000000 54.955513191102 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000050 5.257032 0.000000 + + 2 2 0 0 -1.984393 -0.649169 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984393 -0.649169 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.606340 -28.464858 54.528825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.167997 0.000000 0.000000 0.053132 + 2 H 0.000000 0.000000 0.105474 0.000000 0.000000 -0.053008 + 3 H 0.000000 0.000000 -5.273472 0.000000 0.000000 -0.000125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1496875069181562 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1347309170 1.96D-05 1.60D-05 45.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134730916962 + One-electron energy = -2.372525785498 + Two-electron energy = 0.763280530683 + Nuclear repulsion energy = 0.474514337853 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1903 + 2 -0.0796 + 3 0.0273 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.902945D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697465 1 H s 2 0.697828 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964000D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999054 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.726953D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715225 1 H s 2 -0.717195 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.989903022104 0.000000000000 0.000000000000 + 0.000000000000 55.989903022104 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000085 5.209310 0.000000 + + 2 2 0 0 -1.976614 -0.648967 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976614 -0.648967 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.665327 -28.080782 55.555184 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.304046 0.000000 0.000000 0.044029 + 2 H 0.000000 0.000000 -0.067857 0.000000 0.000000 -0.043820 + 3 H 0.000000 0.000000 -5.236189 0.000000 0.000000 -0.000209 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1347309169619608 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1225361185 2.30D-05 1.92D-05 45.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122536118504 + One-electron energy = -2.362113446136 + Two-electron energy = 0.767362181048 + Nuclear repulsion energy = 0.472215146584 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1817 + 2 -0.0793 + 3 0.0195 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.816731D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699394 1 H s 2 0.699993 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.929273D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998464 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.954094D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711973 1 H s 2 -0.715124 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.009454868710 0.000000000000 0.000000000000 + 0.000000000000 57.009454868710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000213 5.149085 0.000000 + + 2 2 0 0 -1.970446 -0.648665 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970446 -0.648665 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.721807 -27.645491 56.566820 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.435157 0.000000 0.000000 0.036439 + 2 H 0.000000 0.000000 -0.242158 0.000000 0.000000 -0.036087 + 3 H 0.000000 0.000000 -5.192999 0.000000 0.000000 -0.000352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1225361185041971 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1127827096 2.81D-05 2.40D-05 45.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.112782709597 + One-electron energy = -2.359378197484 + Two-electron energy = 0.773753436866 + Nuclear repulsion energy = 0.472842051020 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1750 + 2 -0.0788 + 3 0.0138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.749858D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700264 1 H s 2 0.701278 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.883272D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997447 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.375402D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714190 2 H s 1 0.709050 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.877481302290 0.000000000000 0.000000000000 + 0.000000000000 57.877481302290 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000160 5.064135 0.000000 + + 2 2 0 0 -1.965914 -0.648203 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965914 -0.648203 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.774856 -27.097483 57.428106 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.555491 0.000000 0.000000 0.030255 + 2 H 0.000000 0.000000 -0.418414 0.000000 0.000000 -0.029640 + 3 H 0.000000 0.000000 -5.137077 0.000000 0.000000 -0.000615 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1127827095974412 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1049545860 3.49D-05 3.04D-05 45.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104954585991 + One-electron energy = -2.362894983955 + Two-electron energy = 0.782126035519 + Nuclear repulsion energy = 0.475814362445 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1701 + 2 -0.0782 + 3 0.0098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.700875D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700027 1 H s 2 0.701765 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.822351D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995708 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.756403D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714358 2 H s 1 0.705957 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.724326960811 0.000000000000 0.000000000000 + 0.000000000000 58.724326960811 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000400 4.954354 0.000000 + + 2 2 0 0 -1.962882 -0.647536 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962882 -0.647536 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.825785 -26.529861 58.268377 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.670070 0.000000 0.000000 0.025207 + 2 H 0.000000 0.000000 -0.594071 0.000000 0.000000 -0.024104 + 3 H 0.000000 0.000000 -5.075999 0.000000 0.000000 -0.001103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1049545859913454 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0989667199 4.48D-05 3.17D-05 45.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098966719939 + One-electron energy = -2.374459637385 + Two-electron energy = 0.793535553121 + Nuclear repulsion energy = 0.481957364326 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1674 + 2 -0.0774 + 3 0.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.673739D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698204 1 H s 2 0.701319 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.742243D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992491 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.016627D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715943 2 H s 1 0.701903 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.374304378258 0.000000000000 0.000000000000 + 0.000000000000 59.374304378258 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002370 4.793745 0.000000 + + 2 2 0 0 -1.961532 -0.646576 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961532 -0.646576 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.876108 -25.894564 58.913308 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.770732 0.000000 0.000000 0.021217 + 2 H 0.000000 0.000000 -0.768614 0.000000 0.000000 -0.019121 + 3 H 0.000000 0.000000 -5.002118 0.000000 0.000000 -0.002096 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0989667199386790 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0947117416 6.93D-05 5.08D-05 45.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094711741628 + One-electron energy = -2.395121034621 + Two-electron energy = 0.808910140848 + Nuclear repulsion energy = 0.491499152145 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1676 + 2 -0.0764 + 3 0.0095 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.675971D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699609 2 H s 1 0.693563 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.643029D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.985969 3 H s 1 -0.188598 1 H s + + Vector 3 Occ=0.000000D+00 E= 9.470823D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719569 2 H s 1 0.695287 1 H s + 3 0.165936 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.812531328149 0.000000000000 0.000000000000 + 0.000000000000 59.812531328149 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007315 4.541698 0.000000 + + 2 2 0 0 -1.962295 -0.645257 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962295 -0.645257 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.927754 -25.262224 59.348132 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.856385 0.000000 0.000000 0.018060 + 2 H 0.000000 0.000000 -0.940448 0.000000 0.000000 -0.013730 + 3 H 0.000000 0.000000 -4.915938 0.000000 0.000000 -0.004331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0947117416283842 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0929924119 4.30D-05 3.50D-05 45.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092992411919 + One-electron energy = -2.431871757613 + Two-electron energy = 0.832667683314 + Nuclear repulsion energy = 0.506211662379 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1744 + 2 -0.0755 + 3 0.0182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.744082D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695163 2 H s 1 0.680094 1 H s + 3 0.153421 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.550229D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.967632 3 H s 1 -0.274685 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.821374D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.727377 2 H s 1 0.679730 1 H s + 3 0.238200 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.688212377357 0.000000000000 0.000000000000 + 0.000000000000 59.688212377357 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.08 0.08 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.018630 4.009233 0.000000 + + 2 2 0 0 -1.967763 -0.643602 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967763 -0.643602 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.968604 -24.746251 59.224778 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.909418 0.000000 0.000000 0.015595 + 2 H 0.000000 0.000000 -1.104986 0.000000 0.000000 -0.004414 + 3 H 0.000000 0.000000 -4.804432 0.000000 0.000000 -0.011181 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0929924119193717 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2945150467 2.89D-06 2.15D-06 45.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.294515046710 + One-electron energy = -2.577447976852 + Two-electron energy = 0.755989394999 + Nuclear repulsion energy = 0.526943535143 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2990 + 2 -0.0803 + 3 0.1452 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.989549D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655643 2 H s 3 0.655640 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.026805D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999992 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.451846D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.772970 2 H s 3 -0.772955 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.950405027958 0.000000000000 0.000000000000 + 0.000000000000 58.950405027958 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000021 -5.926208 0.000000 + + 2 2 0 0 -2.043490 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043490 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376983 -35.771687 58.492700 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.926409 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.258913 0.000000 0.000000 0.129293 + 3 H 0.000000 0.000000 -4.667496 0.000000 0.000000 -0.129295 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2945150467095894 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3416844420 1.02D-04 7.80D-05 45.7 + 2 -1.3416844469 2.11D-07 1.42D-07 45.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341684446923 + One-electron energy = -2.668435859029 + Two-electron energy = 0.769669639525 + Nuclear repulsion energy = 0.557081772580 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3308 + 2 -0.0803 + 3 0.1881 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.307681D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641638 2 H s 3 0.641636 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.026380D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.881395D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797824 2 H s 3 -0.797815 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.157411211630 0.000000000000 0.000000000000 + 0.000000000000 58.157411211630 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -5.944023 -0.000000 + + 2 2 0 0 -2.053834 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053834 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379214 -35.982118 57.705863 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.944132 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.437985 0.000000 0.000000 0.147550 + 3 H 0.000000 0.000000 -4.506147 0.000000 0.000000 -0.147551 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3416844469231839 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4001284387 8.32D-05 6.57D-05 45.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400128438662 + One-electron energy = -2.789765046001 + Two-electron energy = 0.789544989462 + Nuclear repulsion energy = 0.600091617877 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2497 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715811D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623698 2 H s 3 0.623698 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021303D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496549D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836447 2 H s 3 -0.836443 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.369940111365 0.000000000000 0.000000000000 + 0.000000000000 57.369940111365 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -5.960710 0.000000 + + 2 2 0 0 -2.060498 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060498 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410221 -36.180144 56.924506 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.960762 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.633443 0.000000 0.000000 0.163651 + 3 H 0.000000 0.000000 -4.327319 0.000000 0.000000 -0.163652 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4001284386621009 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4666140154 1.67D-06 1.48D-06 45.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.466614015427 + One-electron energy = -2.945258931061 + Two-electron energy = 0.816621600193 + Nuclear repulsion energy = 0.662023315441 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4223 + 2 -0.0801 + 3 0.3364 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.223045D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602125 2 H s 3 0.602125 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.010548D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.364439D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.897377 2 H s 3 -0.897375 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.664449008615 0.000000000000 0.000000000000 + 0.000000000000 56.664449008615 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -5.976861 -0.000000 + + 2 2 0 0 -2.059724 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059724 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.475470 -36.372666 56.224492 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.976887 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.839593 0.000000 0.000000 0.169162 + 3 H 0.000000 0.000000 -4.137295 0.000000 0.000000 -0.169162 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4666140154274869 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5348111113 8.92D-05 7.89D-05 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.534811111327 + One-electron energy = -3.144787250852 + Two-electron energy = 0.851922830937 + Nuclear repulsion energy = 0.758053308589 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4869 + 2 -0.0799 + 3 0.4625 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.868515D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577164 2 H s 3 0.577164 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993627D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.625047D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.000970 2 H s 3 -1.000969 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.115552247967 0.000000000000 0.000000000000 + 0.000000000000 56.115552247967 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -5.995617 0.000000 + + 2 2 0 0 -2.048249 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048249 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.576145 -36.597058 55.679857 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.995628 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.060123 0.000000 0.000000 0.147061 + 3 H 0.000000 0.000000 -3.935505 0.000000 0.000000 -0.147061 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5348111113265155 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5832575773 3.31D-05 3.04D-05 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583257577289 + One-electron energy = -3.415346510469 + Two-electron energy = 0.896260567811 + Nuclear repulsion energy = 0.935828365369 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5779 + 2 -0.0797 + 3 0.6695 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.779093D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549011 2 H s 3 0.549011 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.970423D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.695363D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.210639 2 H s 3 -1.210638 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.067455257881 0.000000000000 0.000000000000 + 0.000000000000 56.067455257881 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.036012 0.000000 + + 2 2 0 0 -2.023302 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023302 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.709879 -37.083015 55.632134 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.036017 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.317337 0.000000 0.000000 0.029100 + 3 H 0.000000 0.000000 -3.718680 0.000000 0.000000 -0.029100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5832575772889017 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876274 7.01D-05 6.94D-05 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087627365 + One-electron energy = -3.427359014409 + Two-electron energy = 0.889860374920 + Nuclear repulsion energy = 0.953411012125 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903595D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545823 2 H s 3 0.545823 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961636D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.010084D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246664 2 H s 3 -1.246664 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.414820124891 0.000000000000 0.000000000000 + 0.000000000000 62.414820124891 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.378364 0.000000 + + 2 2 0 0 -2.019716 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019716 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725827 -41.333062 61.930216 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.378365 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516536 0.000000 0.000000 -0.000359 + 3 H 0.000000 0.000000 -3.861829 0.000000 0.000000 0.000359 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840876273649591 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876315 3.42D-05 3.37D-05 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087631464 + One-electron energy = -3.405449973252 + Two-electron energy = 0.878934642307 + Nuclear repulsion energy = 0.942427699482 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903556D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545824 2 H s 3 0.545824 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956645D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009983D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246652 2 H s 3 -1.246652 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.312749584770 0.000000000000 0.000000000000 + 0.000000000000 69.312749584770 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.726547 -0.000000 + + 2 2 0 0 -2.019717 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019717 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725824 -45.895963 68.774588 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.726547 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.690619 0.000000 0.000000 -0.000350 + 3 H 0.000000 0.000000 -4.035929 0.000000 0.000000 0.000350 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876314638574 + neb: sum0a,sum0b,sum0,sum0_old= 7.7457075391647277E-003 7.7249953424646974E-003 7.7249953424646974E-003 7.7457082174178637E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.2902757945959501E-002 + + neb: Path Energy # 30 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877241849873 + neb: 3 -1.5840877348212850 + neb: 4 -1.5840863832473522 + neb: 5 -1.5788543677499618 + neb: 6 -1.5122833001750142 + neb: 7 -1.4422120080673482 + neb: 8 -1.3819721346133438 + neb: 9 -1.3302642614742475 + neb: 10 -1.2859005845515794 + neb: 11 -1.2481805518132891 + neb: 12 -1.2164328718306086 + neb: 13 -1.1899171701802227 + neb: 14 -1.1678920818185454 + neb: 15 -1.1496875069181562 + neb: 16 -1.1347309169619608 + neb: 17 -1.1225361185041971 + neb: 18 -1.1127827095974412 + neb: 19 -1.1049545859913454 + neb: 20 -1.0989667199386790 + neb: 21 -1.0947117416283842 + neb: 22 -1.0929924119193717 + neb: 23 -1.2945150467095894 + neb: 24 -1.3416844469231839 + neb: 25 -1.4001284386621009 + neb: 26 -1.4666140154274869 + neb: 27 -1.5348111113265155 + neb: 28 -1.5832575772889017 + neb: 29 -1.5840876273649591 + neb: 30 -1.5840876314638574 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129325 +H 0.000000 0.000000 1.417214 +H 0.000000 0.000000 -3.546539 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.029319 +H 0.000000 0.000000 1.317166 +H 0.000000 0.000000 -3.346485 + 3 +energy= -1.584086 +H 0.000000 0.000000 1.929756 +H 0.000000 0.000000 1.216355 +H 0.000000 0.000000 -3.146111 + 3 +energy= -1.578854 +H 0.000000 0.000000 1.857668 +H 0.000000 0.000000 1.068374 +H 0.000000 0.000000 -2.926042 + 3 +energy= -1.512283 +H 0.000000 0.000000 1.983221 +H 0.000000 0.000000 0.913302 +H 0.000000 0.000000 -2.896524 + 3 +energy= -1.442212 +H 0.000000 0.000000 2.088442 +H 0.000000 0.000000 0.796324 +H 0.000000 0.000000 -2.884766 + 3 +energy= -1.381972 +H 0.000000 0.000000 2.180209 +H 0.000000 0.000000 0.695239 +H 0.000000 0.000000 -2.875449 + 3 +energy= -1.330264 +H 0.000000 0.000000 2.265810 +H 0.000000 0.000000 0.600680 +H 0.000000 0.000000 -2.866491 + 3 +energy= -1.285901 +H 0.000000 0.000000 2.348328 +H 0.000000 0.000000 0.508791 +H 0.000000 0.000000 -2.857119 + 3 +energy= -1.248181 +H 0.000000 0.000000 2.428830 +H 0.000000 0.000000 0.418062 +H 0.000000 0.000000 -2.846893 + 3 +energy= -1.216433 +H 0.000000 0.000000 2.507675 +H 0.000000 0.000000 0.327791 +H 0.000000 0.000000 -2.835466 + 3 +energy= -1.189917 +H 0.000000 0.000000 2.584981 +H 0.000000 0.000000 0.237527 +H 0.000000 0.000000 -2.822508 + 3 +energy= -1.167892 +H 0.000000 0.000000 2.660736 +H 0.000000 0.000000 0.146939 +H 0.000000 0.000000 -2.807675 + 3 +energy= -1.149688 +H 0.000000 0.000000 2.734785 +H 0.000000 0.000000 0.055815 +H 0.000000 0.000000 -2.790600 + 3 +energy= -1.134731 +H 0.000000 0.000000 2.806779 +H 0.000000 0.000000 -0.035908 +H 0.000000 0.000000 -2.770871 + 3 +energy= -1.122536 +H 0.000000 0.000000 2.876160 +H 0.000000 0.000000 -0.128144 +H 0.000000 0.000000 -2.748016 + 3 +energy= -1.112783 +H 0.000000 0.000000 2.939838 +H 0.000000 0.000000 -0.221415 +H 0.000000 0.000000 -2.718423 + 3 +energy= -1.104955 +H 0.000000 0.000000 3.000471 +H 0.000000 0.000000 -0.314369 +H 0.000000 0.000000 -2.686102 + 3 +energy= -1.098967 +H 0.000000 0.000000 3.053739 +H 0.000000 0.000000 -0.406733 +H 0.000000 0.000000 -2.647006 + 3 +energy= -1.094712 +H 0.000000 0.000000 3.099064 +H 0.000000 0.000000 -0.497663 +H 0.000000 0.000000 -2.601401 + 3 +energy= -1.092992 +H 0.000000 0.000000 3.127128 +H 0.000000 0.000000 -0.584733 +H 0.000000 0.000000 -2.542395 + 3 +energy= -1.294515 +H 0.000000 0.000000 3.136119 +H 0.000000 0.000000 -0.666188 +H 0.000000 0.000000 -2.469932 + 3 +energy= -1.341684 +H 0.000000 0.000000 3.145498 +H 0.000000 0.000000 -0.760949 +H 0.000000 0.000000 -2.384549 + 3 +energy= -1.400128 +H 0.000000 0.000000 3.154298 +H 0.000000 0.000000 -0.864381 +H 0.000000 0.000000 -2.289918 + 3 +energy= -1.466614 +H 0.000000 0.000000 3.162831 +H 0.000000 0.000000 -0.973470 +H 0.000000 0.000000 -2.189361 + 3 +energy= -1.534811 +H 0.000000 0.000000 3.172748 +H 0.000000 0.000000 -1.090170 +H 0.000000 0.000000 -2.082578 + 3 +energy= -1.583258 +H 0.000000 0.000000 3.194121 +H 0.000000 0.000000 -1.226282 +H 0.000000 0.000000 -1.967840 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375284 +H 0.000000 0.000000 -1.331693 +H 0.000000 0.000000 -2.043591 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.559534 +H 0.000000 0.000000 -1.423814 +H 0.000000 0.000000 -2.135721 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 30 -1.401258 -1.149688 -1.584088 -1.092992 0.02290 0.00526 0.00026 0.00006 46.0 + ok + + it,converged= 30 F + neb: iteration # 31 + neb: using fixed point + neb: ||,= 0.13423284982034936 0.36501198643252519 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877316 2.12D-05 2.05D-05 46.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087731640 + One-electron energy = -3.406490150709 + Two-electron energy = 0.879555917883 + Nuclear repulsion energy = 0.942846501187 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902529D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545850 1 H s 2 0.545850 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956951D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007351D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246346 1 H s 2 -1.246346 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.859586736004 0.000000000000 0.000000000000 + 0.000000000000 68.859586736004 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.704198 -0.000000 + + 2 2 0 0 -2.019746 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019746 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725695 -45.595791 68.324944 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024981 0.000000 0.000000 -0.000088 + 2 H 0.000000 0.000000 2.679216 0.000000 0.000000 0.000088 + 3 H 0.000000 0.000000 -6.704198 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877316400102 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877384 1.18D-05 1.00D-05 46.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738406 + One-electron energy = -3.430704006292 + Two-electron energy = 0.891648895195 + Nuclear repulsion energy = 0.954967372691 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902389D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545854 1 H s 2 0.545854 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962555D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006995D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246304 1 H s 2 -1.246305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.356534942875 0.000000000000 0.000000000000 + 0.000000000000 61.356534942875 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.323211 -0.000000 + + 2 2 0 0 -2.019751 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019751 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725675 -40.632535 60.880148 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.834520 0.000000 0.000000 -0.000053 + 2 H 0.000000 0.000000 2.488693 0.000000 0.000000 0.000053 + 3 H 0.000000 0.000000 -6.323212 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877384060865 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840872507 1.92D-05 1.70D-05 46.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087250736 + One-electron energy = -3.457834871828 + Two-electron energy = 0.905506279201 + Nuclear repulsion energy = 0.968241341892 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5899 + 2 -0.0797 + 3 0.6999 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.899100D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545936 1 H s 2 0.545936 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969968D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.998583D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245326 1 H s 2 -1.245326 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.137082543122 0.000000000000 0.000000000000 + 0.000000000000 54.137082543122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.933467 0.000000 + + 2 2 0 0 -2.019845 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019845 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725253 -35.855617 53.716749 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.640380 0.000000 0.000000 0.000781 + 2 H 0.000000 0.000000 2.293094 0.000000 0.000000 -0.000781 + 3 H 0.000000 0.000000 -5.933473 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840872507355113 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5822673228 1.02D-04 1.01D-04 46.4 + 2 -1.5822673254 5.69D-07 5.53D-07 46.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582267325440 + One-electron energy = -3.441777250943 + Two-electron energy = 0.915436382174 + Nuclear repulsion energy = 0.944073543329 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5719 + 2 -0.0799 + 3 0.6546 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.718714D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.550610 1 H s 2 0.550610 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986104D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.545897D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.193913 1 H s 2 -1.193917 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.718567933042 0.000000000000 0.000000000000 + 0.000000000000 46.718567933042 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.497517 -0.000000 + + 2 2 0 0 -2.025044 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025044 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.701879 -30.872515 46.355834 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.463360 0.000000 0.000000 0.041879 + 2 H 0.000000 0.000000 2.034189 0.000000 0.000000 -0.041880 + 3 H 0.000000 0.000000 -5.497549 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5822673254398589 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5179250407 1.13D-04 1.05D-04 46.4 + 2 -1.5179250450 8.77D-07 8.14D-07 46.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.517925044990 + One-electron energy = -3.135899639962 + Two-electron energy = 0.865516174867 + Nuclear repulsion energy = 0.752458420105 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4687 + 2 -0.0802 + 3 0.4253 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.686712D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.583823 1 H s 2 0.583823 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022857D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.253445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.968469 1 H s 2 -0.968481 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.654416433465 0.000000000000 0.000000000000 + 0.000000000000 46.654416433465 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000036 5.435565 -0.000000 + + 2 2 0 0 -2.052343 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052343 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.547148 -30.195835 46.292180 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.710938 0.000000 0.000000 0.157029 + 2 H 0.000000 0.000000 1.724726 0.000000 0.000000 -0.157030 + 3 H 0.000000 0.000000 -5.435664 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5179250449900317 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4455011002 1.81D-04 1.52D-04 46.4 + 2 -1.4455011132 1.17D-06 9.84D-07 46.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.445501113232 + One-electron energy = -2.941813496389 + Two-electron energy = 0.831594443986 + Nuclear repulsion energy = 0.664717939171 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4054 + 2 -0.0804 + 3 0.3064 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.054436D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.609155 1 H s 2 0.609156 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.044867D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.063565D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.875323 1 H s 2 -0.875347 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.263632509525 0.000000000000 0.000000000000 + 0.000000000000 47.263632509525 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000063 5.413520 0.000000 + + 2 2 0 0 -2.060972 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060972 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451409 -29.957868 46.896666 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.918028 0.000000 0.000000 0.169338 + 2 H 0.000000 0.000000 1.495711 0.000000 0.000000 -0.169338 + 3 H 0.000000 0.000000 -5.413739 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4455011132318272 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3838172790 2.48D-04 1.97D-04 46.5 + 2 -1.3838173065 9.43D-07 7.53D-07 46.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.383817306483 + One-electron energy = -2.804807418699 + Two-electron energy = 0.808518501416 + Nuclear repulsion energy = 0.612471610800 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3600 + 2 -0.0806 + 3 0.2314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.599628D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.628771 1 H s 2 0.628773 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.056899D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.314145D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.824573 1 H s 2 -0.824616 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.966693642170 0.000000000000 0.000000000000 + 0.000000000000 47.966693642170 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000094 5.396442 -0.000000 + + 2 2 0 0 -2.059332 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059332 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.398724 -29.775358 47.594268 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.095753 0.000000 0.000000 0.160007 + 2 H 0.000000 0.000000 1.301114 0.000000 0.000000 -0.160006 + 3 H 0.000000 0.000000 -5.396867 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3838173064825841 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3314796079 3.12D-04 2.39D-04 46.5 + 2 -1.3314796557 1.27D-06 1.17D-06 46.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.331479655685 + One-electron energy = -2.699759810013 + Two-electron energy = 0.792097979033 + Nuclear repulsion energy = 0.576182175294 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3238 + 2 -0.0806 + 3 0.1785 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.238450D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.644682 1 H s 2 0.644689 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.061952D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999968 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.784625D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.792002 1 H s 2 -0.792076 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.732243302412 0.000000000000 0.000000000000 + 0.000000000000 48.732243302412 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000128 5.380040 -0.000000 + + 2 2 0 0 -2.051996 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051996 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376610 -29.602232 48.353874 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.259501 0.000000 0.000000 0.143951 + 2 H 0.000000 0.000000 1.121315 0.000000 0.000000 -0.143948 + 3 H 0.000000 0.000000 -5.380816 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3314796556853179 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2868591378 3.77D-04 2.80D-04 46.5 + 2 -1.2868592130 4.73D-06 4.73D-06 46.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.286859213015 + One-electron energy = -2.616118086169 + Two-electron energy = 0.780279821209 + Nuclear repulsion energy = 0.548979051945 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2939 + 2 -0.0806 + 3 0.1387 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.938627D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657847 1 H s 2 0.657857 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.061414D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999946 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.387397D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.769280 1 H s 2 -0.769407 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.560309920810 0.000000000000 0.000000000000 + 0.000000000000 49.560309920810 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000183 5.362706 -0.000000 + + 2 2 0 0 -2.041422 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041422 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378953 -29.422217 49.175512 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.416337 0.000000 0.000000 0.125955 + 2 H 0.000000 0.000000 0.947736 0.000000 0.000000 -0.125948 + 3 H 0.000000 0.000000 -5.364073 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2868592130149152 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2490100969 4.46D-04 3.23D-04 46.6 + 2 -1.2490102094 8.42D-06 8.39D-06 46.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.249010209405 + One-electron energy = -2.548875609018 + Two-electron energy = 0.771971776829 + Nuclear repulsion energy = 0.527893622785 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2686 + 2 -0.0806 + 3 0.1081 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.686060D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668711 1 H s 2 0.668731 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.055980D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999909 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.080672D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752784 1 H s 2 -0.752994 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.447857524026 0.000000000000 0.000000000000 + 0.000000000000 50.447857524026 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000230 5.343433 0.000000 + + 2 2 0 0 -2.029283 -0.649470 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029283 -0.649470 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401347 -29.226301 50.056168 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.568952 0.000000 0.000000 0.108136 + 2 H 0.000000 0.000000 0.776830 0.000000 0.000000 -0.108122 + 3 H 0.000000 0.000000 -5.345782 0.000000 0.000000 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2490102094047724 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2171757562 5.22D-04 3.70D-04 46.6 + 2 -1.2171759191 7.08D-07 5.27D-07 46.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.217175919066 + One-electron energy = -2.495031803835 + Two-electron energy = 0.766486277162 + Nuclear repulsion energy = 0.511369607608 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2473 + 2 -0.0805 + 3 0.0840 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.472667D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677555 1 H s 2 0.677602 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046103D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999851 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.401208D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740576 1 H s 2 -0.740907 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.388067348135 0.000000000000 0.000000000000 + 0.000000000000 51.388067348135 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000228 5.321311 -0.000000 + + 2 2 0 0 -2.016818 -0.649433 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016818 -0.649433 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.439374 -29.007670 50.989078 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.718272 0.000000 0.000000 0.091628 + 2 H 0.000000 0.000000 0.607001 0.000000 0.000000 -0.091602 + 3 H 0.000000 0.000000 -5.325273 0.000000 0.000000 -0.000025 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2171759190658411 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1905933049 6.04D-04 4.32D-04 46.6 + 2 -1.1905935349 1.08D-06 8.21D-07 46.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.190593534924 + One-electron energy = -2.452414350575 + Two-electron energy = 0.763345693353 + Nuclear repulsion energy = 0.498475122298 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2292 + 2 -0.0803 + 3 0.0649 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.292453D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684627 1 H s 2 0.684709 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.032202D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999757 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.494552D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731444 1 H s 2 -0.731974 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.372245985647 0.000000000000 0.000000000000 + 0.000000000000 52.372245985647 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000226 5.295317 0.000000 + + 2 2 0 0 -2.004901 -0.649374 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004901 -0.649374 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.488891 -28.760098 51.965615 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.864584 0.000000 0.000000 0.076969 + 2 H 0.000000 0.000000 0.437321 0.000000 0.000000 -0.076924 + 3 H 0.000000 0.000000 -5.301905 0.000000 0.000000 -0.000045 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1905935349239580 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1685165771 6.94D-04 5.00D-04 46.7 + 2 -1.1685168955 1.45D-06 1.14D-06 46.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.168516895462 + One-electron energy = -2.419360672978 + Two-electron energy = 0.762219985001 + Nuclear repulsion energy = 0.488623792516 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2141 + 2 -0.0801 + 3 0.0497 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.140582D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690144 1 H s 2 0.690285 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014245D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999607 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.971427D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724564 1 H s 2 -0.725408 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.390166007742 0.000000000000 0.000000000000 + 0.000000000000 53.390166007742 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000188 5.264171 0.000000 + + 2 2 0 0 -1.994097 -0.649282 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.994097 -0.649282 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.545311 -28.477505 52.975632 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.007850 0.000000 0.000000 0.064286 + 2 H 0.000000 0.000000 0.267156 0.000000 0.000000 -0.064208 + 3 H 0.000000 0.000000 -5.275007 0.000000 0.000000 -0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1685168954621385 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1502737733 7.91D-04 5.73D-04 46.7 + 2 -1.1502742072 1.87D-06 1.52D-06 46.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.150274207173 + One-electron energy = -2.394629588336 + Two-electron energy = 0.762900012152 + Nuclear repulsion energy = 0.481455369011 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2013 + 2 -0.0799 + 3 0.0375 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.013248D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694308 1 H s 2 0.694543 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991761D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999368 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.749802D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719334 1 H s 2 -0.720672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.428935820246 0.000000000000 0.000000000000 + 0.000000000000 54.428935820246 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000105 5.226162 0.000000 + + 2 2 0 0 -1.984732 -0.649142 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984732 -0.649142 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.604609 -28.153887 54.006336 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.147731 0.000000 0.000000 0.053478 + 2 H 0.000000 0.000000 0.096120 0.000000 0.000000 -0.053345 + 3 H 0.000000 0.000000 -5.243850 0.000000 0.000000 -0.000132 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1502742071729137 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1352901584 8.99D-04 6.52D-04 46.8 + 2 -1.1352907442 2.41D-06 2.03D-06 46.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.135290744216 + One-electron energy = -2.377353294666 + Two-electron energy = 0.765289750565 + Nuclear repulsion energy = 0.476772799885 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1908 + 2 -0.0796 + 3 0.0277 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.907597D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697287 1 H s 2 0.697674 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963598D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998983 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.772574D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715273 1 H s 2 -0.717397 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.471232169278 0.000000000000 0.000000000000 + 0.000000000000 55.471232169278 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 5.178856 0.000000 + + 2 2 0 0 -1.976953 -0.648930 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976953 -0.648930 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.663582 -27.783461 55.040540 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.283515 0.000000 0.000000 0.044363 + 2 H 0.000000 0.000000 -0.075900 0.000000 0.000000 -0.044141 + 3 H 0.000000 0.000000 -5.207615 0.000000 0.000000 -0.000222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1352907442158260 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1230778818 1.02D-03 7.37D-04 46.8 + 2 -1.1230786726 3.17D-06 2.77D-06 46.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.123078672585 + One-electron energy = -2.366991825732 + Two-electron energy = 0.769408397510 + Nuclear repulsion energy = 0.474504755638 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1822 + 2 -0.0793 + 3 0.0200 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.821620D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699199 1 H s 2 0.699838 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.927727D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998357 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.002163D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711964 1 H s 2 -0.715341 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.493830966351 0.000000000000 0.000000000000 + 0.000000000000 56.493830966351 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000103 5.118621 0.000000 + + 2 2 0 0 -1.970789 -0.648615 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970789 -0.648615 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.720169 -27.361171 56.055199 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.414095 0.000000 0.000000 0.036764 + 2 H 0.000000 0.000000 -0.248738 0.000000 0.000000 -0.036389 + 3 H 0.000000 0.000000 -5.165356 0.000000 0.000000 -0.000375 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1230786725849944 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1133234434 1.17D-03 8.41D-04 46.8 + 2 -1.1133245438 4.07D-06 3.75D-06 46.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.113324543800 + One-electron energy = -2.364407542410 + Two-electron energy = 0.775879402667 + Nuclear repulsion energy = 0.475203595943 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1755 + 2 -0.0788 + 3 0.0143 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.755248D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700031 1 H s 2 0.701109 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.880377D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997281 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.429260D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714444 2 H s 1 0.708966 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.355220727415 0.000000000000 0.000000000000 + 0.000000000000 57.355220727415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.032741 0.000000 + + 2 2 0 0 -1.966273 -0.648134 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966273 -0.648134 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.773443 -26.823798 56.909901 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.533388 0.000000 0.000000 0.030574 + 2 H 0.000000 0.000000 -0.423370 0.000000 0.000000 -0.029919 + 3 H 0.000000 0.000000 -5.110018 0.000000 0.000000 -0.000655 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1133245438003365 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1055178313 1.33D-03 9.46D-04 46.9 + 2 -1.1055193635 5.32D-06 5.19D-06 46.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.105519363472 + One-electron energy = -2.368129235928 + Two-electron energy = 0.784347460300 + Nuclear repulsion energy = 0.478262412157 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1707 + 2 -0.0782 + 3 0.0104 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.707126D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699724 1 H s 2 0.701568 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.818170D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995444 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.039565D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714674 2 H s 1 0.705771 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.185238169947 0.000000000000 0.000000000000 + 0.000000000000 58.185238169947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000715 4.921131 0.000000 + + 2 2 0 0 -1.963274 -0.647447 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963274 -0.647447 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.824632 -26.266689 57.733474 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.646301 0.000000 0.000000 0.025528 + 2 H 0.000000 0.000000 -0.596897 0.000000 0.000000 -0.024353 + 3 H 0.000000 0.000000 -5.049403 0.000000 0.000000 -0.001174 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1055193634717688 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0995922937 1.55D-03 1.10D-03 46.9 + 2 -1.0995945935 8.21D-06 8.21D-06 46.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.099594593508 + One-electron energy = -2.380106711133 + Two-electron energy = 0.795941397132 + Nuclear repulsion energy = 0.484570720494 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1682 + 2 -0.0774 + 3 0.0088 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.681556D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697764 1 H s 2 0.701067 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.736772D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992045 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.835995D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716364 2 H s 1 0.701547 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.792724669358 0.000000000000 0.000000000000 + 0.000000000000 58.792724669358 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002875 4.756121 0.000000 + + 2 2 0 0 -1.961998 -0.646463 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961998 -0.646463 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.875125 -25.636187 58.336244 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.743949 0.000000 0.000000 0.021550 + 2 H 0.000000 0.000000 -0.768784 0.000000 0.000000 -0.019315 + 3 H 0.000000 0.000000 -4.975165 0.000000 0.000000 -0.002235 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0995945935078553 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0954233796 1.78D-03 1.28D-03 46.9 + 2 -1.0954270743 1.52D-05 1.30D-05 46.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095427074271 + One-electron energy = -2.401230576912 + Two-electron energy = 0.811544729891 + Nuclear repulsion energy = 0.494258772751 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1686 + 2 -0.0764 + 3 0.0106 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.686194D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699267 2 H s 1 0.692844 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.638386D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.985131 3 H s 1 -0.193692 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.057766D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720151 2 H s 1 0.694605 1 H s + 3 0.170467 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.181774481646 0.000000000000 0.000000000000 + 0.000000000000 59.181774481646 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008243 4.495977 0.000000 + + 2 2 0 0 -1.962894 -0.645131 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962894 -0.645131 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.926566 -25.014374 58.722273 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.826132 0.000000 0.000000 0.018398 + 2 H 0.000000 0.000000 -0.937396 0.000000 0.000000 -0.013775 + 3 H 0.000000 0.000000 -4.888736 0.000000 0.000000 -0.004623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0954270742712167 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0939367388 2.03D-03 1.49D-03 47.0 + 2 -1.0939454013 7.76D-05 5.57D-05 47.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093945401264 + One-electron energy = -2.439200801343 + Two-electron energy = 0.836001012120 + Nuclear repulsion energy = 0.509254387959 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1761 + 2 -0.0755 + 3 0.0201 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.761452D-01 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.694559 2 H s 1 0.678230 1 H s + 3 0.158919 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.552143D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.965174 3 H s 1 -0.283757 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.010986D-02 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.728325 2 H s 1 0.677865 1 H s + 3 0.245751 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.952237577360 0.000000000000 0.000000000000 + 0.000000000000 58.952237577360 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.08 0.08 + 2 H 1 -0.00 -0.00 + 3 H 1 0.92 0.92 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.020093 3.931553 0.000000 + + 2 2 0 0 -1.968855 -0.643498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968855 -0.643498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.963611 -24.517809 58.494518 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.872492 0.000000 0.000000 0.015949 + 2 H 0.000000 0.000000 -1.097050 0.000000 0.000000 -0.003842 + 3 H 0.000000 0.000000 -4.775441 0.000000 0.000000 -0.012107 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0939454012644059 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2969031290 1.50D-04 1.13D-04 47.0 + 2 -1.2969031405 5.48D-07 5.47D-07 47.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.296903140480 + One-electron energy = -2.585099367809 + Two-electron energy = 0.758206458234 + Nuclear repulsion energy = 0.529989769095 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3006 + 2 -0.0803 + 3 0.1472 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.005541D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.654942 2 H s 3 0.654940 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.028823D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999991 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.472448D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.774122 2 H s 3 -0.774105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.238248149436 0.000000000000 0.000000000000 + 0.000000000000 58.238248149436 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000025 -5.889850 -0.000000 + + 2 2 0 0 -2.044122 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044122 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376500 -35.342280 57.786072 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.890070 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.249942 0.000000 0.000000 0.130312 + 3 H 0.000000 0.000000 -4.640128 0.000000 0.000000 -0.130315 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2969031404800031 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3437103861 1.24D-04 9.55D-05 47.1 + 2 -1.3437103933 4.62D-07 3.98D-07 47.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343710393328 + One-electron energy = -2.675478729705 + Two-electron energy = 0.771799988520 + Nuclear repulsion energy = 0.559968347858 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3322 + 2 -0.0803 + 3 0.1901 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.321507D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641027 2 H s 3 0.641026 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.028161D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.901041D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799003 2 H s 3 -0.798992 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.472817641686 0.000000000000 0.000000000000 + 0.000000000000 57.472817641686 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000020 -5.908163 0.000000 + + 2 2 0 0 -2.054179 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054179 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379813 -35.557212 57.026585 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.908283 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.426910 0.000000 0.000000 0.148239 + 3 H 0.000000 0.000000 -4.481373 0.000000 0.000000 -0.148240 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3437103933279126 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4018518455 1.85D-04 1.47D-04 47.1 + 2 -1.4018518601 8.06D-07 6.28D-07 47.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.401851860061 + One-electron energy = -2.796436120201 + Two-electron energy = 0.791630852538 + Nuclear repulsion energy = 0.602953407602 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3728 + 2 -0.0802 + 3 0.2516 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.728233D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623157 2 H s 3 0.623157 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022854D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.516442D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837757 2 H s 3 -0.837752 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.697772679387 0.000000000000 0.000000000000 + 0.000000000000 56.697772679387 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000014 -5.924878 0.000000 + + 2 2 0 0 -2.060592 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060592 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.411522 -35.754354 56.257557 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.924939 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.620792 0.000000 0.000000 0.163992 + 3 H 0.000000 0.000000 -4.304147 0.000000 0.000000 -0.163992 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4018518600607193 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4684946349 7.56D-05 6.30D-05 47.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.468494634910 + One-electron energy = -2.952739045185 + Two-electron energy = 0.818807718330 + Nuclear repulsion energy = 0.665436691945 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4239 + 2 -0.0801 + 3 0.3393 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.238531D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.601488 2 H s 3 0.601488 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.011616D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.392705D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.899498 2 H s 3 -0.899495 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.029473929644 0.000000000000 0.000000000000 + 0.000000000000 56.029473929644 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -5.943048 -0.000000 + + 2 2 0 0 -2.059566 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059566 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.477750 -35.969631 55.594447 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.943076 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.828247 0.000000 0.000000 0.169038 + 3 H 0.000000 0.000000 -4.114828 0.000000 0.000000 -0.169038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4684946349102872 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5375217517 1.37D-04 1.22D-04 47.2 + 2 -1.5375217432 1.24D-06 1.11D-06 47.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.537521743152 + One-electron energy = -3.156895781582 + Two-electron energy = 0.854832126614 + Nuclear repulsion energy = 0.764541911816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4900 + 2 -0.0799 + 3 0.4691 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.899954D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.576046 2 H s 3 0.576046 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993857D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.690634D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.006873 2 H s 3 -1.006871 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.513847630352 0.000000000000 0.000000000000 + 0.000000000000 55.513847630352 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -5.964266 0.000000 + + 2 2 0 0 -2.047492 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047492 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.581120 -36.222122 55.082825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.964279 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.053729 0.000000 0.000000 0.144999 + 3 H 0.000000 0.000000 -3.910550 0.000000 0.000000 -0.144999 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5375217431524233 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839261735 3.77D-05 3.64D-05 47.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583926173543 + One-electron energy = -3.436113939527 + Two-electron energy = 0.899731074460 + Nuclear repulsion energy = 0.952456691525 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5848 + 2 -0.0797 + 3 0.6869 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.848290D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.547221 2 H s 3 0.547221 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.969119D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.869211D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.230398 2 H s 3 -1.230397 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.853133009940 0.000000000000 0.000000000000 + 0.000000000000 55.853133009940 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.026661 -0.000000 + + 2 2 0 0 -2.021308 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021308 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.718818 -36.970219 55.419476 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.026666 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.328345 0.000000 0.000000 0.013266 + 3 H 0.000000 0.000000 -3.698321 0.000000 0.000000 -0.013266 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5839261735427528 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877152 6.98D-05 6.91D-05 47.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087715184 + One-electron energy = -3.427108099028 + Two-electron energy = 0.889809936476 + Nuclear repulsion energy = 0.953210447369 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902845D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545842 2 H s 3 0.545842 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961642D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008161D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246440 2 H s 3 -1.246440 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.425306959042 0.000000000000 0.000000000000 + 0.000000000000 62.425306959042 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.378884 0.000000 + + 2 2 0 0 -2.019737 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019737 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725733 -41.339700 61.940622 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.378885 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516630 0.000000 0.000000 -0.000169 + 3 H 0.000000 0.000000 -3.862255 0.000000 0.000000 0.000169 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840877151835300 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876914 3.46D-05 3.43D-05 47.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087691420 + One-electron energy = -3.405112558728 + Two-electron energy = 0.878812744858 + Nuclear repulsion energy = 0.942212122450 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903090D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545836 2 H s 3 0.545836 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956609D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008788D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246513 2 H s 3 -1.246513 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.382316758794 0.000000000000 0.000000000000 + 0.000000000000 69.382316758794 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.729953 -0.000000 + + 2 2 0 0 -2.019730 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019730 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725765 -45.941795 68.843615 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.729953 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.692218 0.000000 0.000000 -0.000231 + 3 H 0.000000 0.000000 -4.037735 0.000000 0.000000 0.000231 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876914201045 + neb: sum0a,sum0b,sum0,sum0_old= 7.7249953424646974E-003 7.2262971227332945E-003 7.2262971227332945E-003 7.7249953424646974E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 192 1.5891212970429884E-002 + + neb: Path Energy # 31 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877316400102 + neb: 3 -1.5840877384060865 + neb: 4 -1.5840872507355113 + neb: 5 -1.5822673254398589 + neb: 6 -1.5179250449900317 + neb: 7 -1.4455011132318272 + neb: 8 -1.3838173064825841 + neb: 9 -1.3314796556853179 + neb: 10 -1.2868592130149152 + neb: 11 -1.2490102094047724 + neb: 12 -1.2171759190658411 + neb: 13 -1.1905935349239580 + neb: 14 -1.1685168954621385 + neb: 15 -1.1502742071729137 + neb: 16 -1.1352907442158260 + neb: 17 -1.1230786725849944 + neb: 18 -1.1133245438003365 + neb: 19 -1.1055193634717688 + neb: 20 -1.0995945935078553 + neb: 21 -1.0954270742712167 + neb: 22 -1.0939454012644059 + neb: 23 -1.2969031404800031 + neb: 24 -1.3437103933279126 + neb: 25 -1.4018518600607193 + neb: 26 -1.4684946349102872 + neb: 27 -1.5375217431524233 + neb: 28 -1.5839261735427528 + neb: 29 -1.5840877151835300 + neb: 30 -1.5840876914201045 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129928 +H 0.000000 0.000000 1.417780 +H 0.000000 0.000000 -3.547707 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.029140 +H 0.000000 0.000000 1.316959 +H 0.000000 0.000000 -3.346099 + 3 +energy= -1.584087 +H 0.000000 0.000000 1.926405 +H 0.000000 0.000000 1.213452 +H 0.000000 0.000000 -3.139858 + 3 +energy= -1.582267 +H 0.000000 0.000000 1.832731 +H 0.000000 0.000000 1.076446 +H 0.000000 0.000000 -2.909177 + 3 +energy= -1.517925 +H 0.000000 0.000000 1.963743 +H 0.000000 0.000000 0.912685 +H 0.000000 0.000000 -2.876428 + 3 +energy= -1.445501 +H 0.000000 0.000000 2.073330 +H 0.000000 0.000000 0.791496 +H 0.000000 0.000000 -2.864826 + 3 +energy= -1.383817 +H 0.000000 0.000000 2.167378 +H 0.000000 0.000000 0.688520 +H 0.000000 0.000000 -2.855898 + 3 +energy= -1.331480 +H 0.000000 0.000000 2.254030 +H 0.000000 0.000000 0.593374 +H 0.000000 0.000000 -2.847404 + 3 +energy= -1.286859 +H 0.000000 0.000000 2.337024 +H 0.000000 0.000000 0.501520 +H 0.000000 0.000000 -2.838544 + 3 +energy= -1.249010 +H 0.000000 0.000000 2.417784 +H 0.000000 0.000000 0.411081 +H 0.000000 0.000000 -2.828865 + 3 +energy= -1.217176 +H 0.000000 0.000000 2.496801 +H 0.000000 0.000000 0.321211 +H 0.000000 0.000000 -2.818012 + 3 +energy= -1.190594 +H 0.000000 0.000000 2.574226 +H 0.000000 0.000000 0.231420 +H 0.000000 0.000000 -2.805646 + 3 +energy= -1.168517 +H 0.000000 0.000000 2.650039 +H 0.000000 0.000000 0.141373 +H 0.000000 0.000000 -2.791412 + 3 +energy= -1.150274 +H 0.000000 0.000000 2.724061 +H 0.000000 0.000000 0.050864 +H 0.000000 0.000000 -2.774925 + 3 +energy= -1.135291 +H 0.000000 0.000000 2.795915 +H 0.000000 0.000000 -0.040165 +H 0.000000 0.000000 -2.755750 + 3 +energy= -1.123079 +H 0.000000 0.000000 2.865014 +H 0.000000 0.000000 -0.131627 +H 0.000000 0.000000 -2.733388 + 3 +energy= -1.113325 +H 0.000000 0.000000 2.928142 +H 0.000000 0.000000 -0.224038 +H 0.000000 0.000000 -2.704104 + 3 +energy= -1.105519 +H 0.000000 0.000000 2.987892 +H 0.000000 0.000000 -0.315864 +H 0.000000 0.000000 -2.672028 + 3 +energy= -1.099595 +H 0.000000 0.000000 3.039566 +H 0.000000 0.000000 -0.406823 +H 0.000000 0.000000 -2.632743 + 3 +energy= -1.095427 +H 0.000000 0.000000 3.083055 +H 0.000000 0.000000 -0.496049 +H 0.000000 0.000000 -2.587007 + 3 +energy= -1.093945 +H 0.000000 0.000000 3.107588 +H 0.000000 0.000000 -0.580534 +H 0.000000 0.000000 -2.527054 + 3 +energy= -1.296903 +H 0.000000 0.000000 3.116890 +H 0.000000 0.000000 -0.661440 +H 0.000000 0.000000 -2.455449 + 3 +energy= -1.343710 +H 0.000000 0.000000 3.126527 +H 0.000000 0.000000 -0.755088 +H 0.000000 0.000000 -2.371440 + 3 +energy= -1.401852 +H 0.000000 0.000000 3.135342 +H 0.000000 0.000000 -0.857686 +H 0.000000 0.000000 -2.277656 + 3 +energy= -1.468495 +H 0.000000 0.000000 3.144939 +H 0.000000 0.000000 -0.967466 +H 0.000000 0.000000 -2.177472 + 3 +energy= -1.537522 +H 0.000000 0.000000 3.156159 +H 0.000000 0.000000 -1.086786 +H 0.000000 0.000000 -2.069373 + 3 +energy= -1.583926 +H 0.000000 0.000000 3.189173 +H 0.000000 0.000000 -1.232107 +H 0.000000 0.000000 -1.957066 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375559 +H 0.000000 0.000000 -1.331743 +H 0.000000 0.000000 -2.043817 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.561337 +H 0.000000 0.000000 -1.424660 +H 0.000000 0.000000 -2.136676 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 31 -1.404787 -1.150274 -1.584088 -1.093945 0.01589 0.00509 0.01246 0.04712 47.4 + + + it,converged= 31 F + neb: iteration # 32 + neb: using fixed point + neb: ||,= 0.22448484167373844 0.59081486882419487 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877384 1.99D-05 1.93D-05 47.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738359 + One-electron energy = -3.406193147746 + Two-electron energy = 0.879446139852 + Nuclear repulsion energy = 0.942659269535 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956916D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006363D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246232 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.922620102732 0.000000000000 0.000000000000 + 0.000000000000 68.922620102732 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.707295 0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725646 -45.637334 68.387488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.026616 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.680680 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.707295 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877383590677 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877407 1.38D-05 1.18D-05 47.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740708 + One-electron energy = -3.430782740312 + Two-electron energy = 0.891712877285 + Nuclear repulsion energy = 0.954982122319 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902141D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962596D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.314165848628 0.000000000000 0.000000000000 + 0.000000000000 61.314165848628 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.320987 -0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725644 -40.604410 60.838108 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.833463 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.487525 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.320988 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407075675 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877706 5.19D-05 4.70D-05 47.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087770585 + One-electron energy = -3.460428042125 + Two-electron energy = 0.906440502423 + Nuclear repulsion energy = 0.969899769118 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.970321D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246399 1 H s 2 -1.246400 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.773908885002 0.000000000000 0.000000000000 + 0.000000000000 53.773908885002 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.913310 0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725705 -35.616817 53.356395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.629501 0.000000 0.000000 -0.000133 + 2 H 0.000000 0.000000 2.283815 0.000000 0.000000 0.000133 + 3 H 0.000000 0.000000 -5.913316 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840877705847713 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840153155 7.36D-05 6.40D-05 47.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584015315494 + One-electron energy = -3.509123781507 + Two-electron energy = 0.927216506013 + Nuclear repulsion energy = 0.997891959999 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5938 + 2 -0.0798 + 3 0.7098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.937895D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544970 1 H s 2 0.544970 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981091D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.098433D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256972 1 H s 2 -1.256976 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.858712627603 0.000000000000 0.000000000000 + 0.000000000000 45.858712627603 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.453898 -0.000000 + + 2 2 0 0 -2.018731 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018731 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730062 -30.394808 45.502654 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.392041 0.000000 0.000000 -0.009266 + 2 H 0.000000 0.000000 2.061888 0.000000 0.000000 0.009265 + 3 H 0.000000 0.000000 -5.453928 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5840153154942840 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5273766070 1.90D-04 1.79D-04 47.8 + 2 -1.5273766187 1.43D-06 1.35D-06 47.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.527376618732 + One-electron energy = -3.172493832638 + Two-electron energy = 0.873907968002 + Nuclear repulsion energy = 0.771209245905 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4786 + 2 -0.0802 + 3 0.4454 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.785777D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.580153 1 H s 2 0.580153 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022698D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.454449D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985833 1 H s 2 -0.985847 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.508443074944 0.000000000000 0.000000000000 + 0.000000000000 45.508443074944 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.372794 0.000000 + + 2 2 0 0 -2.050179 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050179 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.562904 -29.517477 45.155104 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.648991 0.000000 0.000000 0.151999 + 2 H 0.000000 0.000000 1.723913 0.000000 0.000000 -0.152000 + 3 H 0.000000 0.000000 -5.372904 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5273766187317228 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4511739146 3.07D-04 2.62D-04 47.8 + 2 -1.4511739517 2.18D-06 1.75D-06 47.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.451173951712 + One-electron energy = -2.961632492467 + Two-electron energy = 0.837045156453 + Nuclear repulsion energy = 0.673413384302 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4099 + 2 -0.0805 + 3 0.3142 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.098892D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.607285 1 H s 2 0.607285 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047759D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.141797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.880949 1 H s 2 -0.880978 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.167316536413 0.000000000000 0.000000000000 + 0.000000000000 46.167316536413 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000076 5.351108 0.000000 + + 2 2 0 0 -2.060734 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060734 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.457532 -29.286333 45.808862 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.870098 0.000000 0.000000 0.169495 + 2 H 0.000000 0.000000 1.481263 0.000000 0.000000 -0.169496 + 3 H 0.000000 0.000000 -5.351361 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4511739517115647 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3869850775 4.26D-04 3.41D-04 47.9 + 2 -1.3869851582 2.79D-06 2.23D-06 47.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.386985158194 + One-electron energy = -2.817698868714 + Two-electron energy = 0.812703494200 + Nuclear repulsion energy = 0.618010216319 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3622 + 2 -0.0806 + 3 0.2349 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.622050D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.627788 1 H s 2 0.627789 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.061107D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.348990D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.826798 1 H s 2 -0.826851 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.917529275728 0.000000000000 0.000000000000 + 0.000000000000 46.917529275728 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000119 5.335118 -0.000000 + + 2 2 0 0 -2.059605 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059605 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400771 -29.117966 46.553250 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.055254 0.000000 0.000000 0.160771 + 2 H 0.000000 0.000000 1.280365 0.000000 0.000000 -0.160770 + 3 H 0.000000 0.000000 -5.335619 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3869851581940722 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3335333224 5.39D-04 4.13D-04 47.9 + 2 -1.3335334644 5.56D-06 5.49D-06 47.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.333533464408 + One-electron energy = -2.710008995441 + Two-electron energy = 0.795807255255 + Nuclear repulsion energy = 0.580668275778 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3252 + 2 -0.0807 + 3 0.1804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.252415D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.644066 1 H s 2 0.644070 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066623D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.804132D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.793138 1 H s 2 -0.793231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.718707278839 0.000000000000 0.000000000000 + 0.000000000000 47.718707278839 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000173 5.320027 -0.000000 + + 2 2 0 0 -2.052391 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052391 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377080 -28.961429 47.348208 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.222450 0.000000 0.000000 0.144691 + 2 H 0.000000 0.000000 1.098493 0.000000 0.000000 -0.144688 + 3 H 0.000000 0.000000 -5.320943 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3335334644078212 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 47.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 47.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2884580576 6.51D-04 4.84D-04 47.9 + 2 -1.2884582820 4.47D-06 4.46D-06 47.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288458281960 + One-electron energy = -2.625357140387 + Two-electron energy = 0.783808671436 + Nuclear repulsion energy = 0.553090186991 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2949 + 2 -0.0807 + 3 0.1401 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.949378D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657374 1 H s 2 0.657386 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066084D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.401119D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.770016 1 H s 2 -0.770169 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.574959322385 0.000000000000 0.000000000000 + 0.000000000000 48.574959322385 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000220 5.304116 -0.000000 + + 2 2 0 0 -2.041878 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041878 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378452 -28.799566 48.197811 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380834 0.000000 0.000000 0.126658 + 2 H 0.000000 0.000000 0.924888 0.000000 0.000000 -0.126650 + 3 H 0.000000 0.000000 -5.305722 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2884582819603621 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2503881348 7.70D-04 5.59D-04 48.0 + 2 -1.2503884703 5.67D-06 5.55D-06 48.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.250388470344 + One-electron energy = -2.557653681932 + Two-electron energy = 0.775419078052 + Nuclear repulsion energy = 0.531846133536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2695 + 2 -0.0806 + 3 0.1092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.695383D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668307 1 H s 2 0.668333 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.060389D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999894 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.091705D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.753326 1 H s 2 -0.753573 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.487427979971 0.000000000000 0.000000000000 + 0.000000000000 49.487427979971 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000270 5.286314 0.000000 + + 2 2 0 0 -2.029789 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029789 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400114 -28.622986 49.103195 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.534241 0.000000 0.000000 0.108819 + 2 H 0.000000 0.000000 0.754815 0.000000 0.000000 -0.108804 + 3 H 0.000000 0.000000 -5.289056 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2503884703439547 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2184113659 8.99D-04 6.39D-04 48.0 + 2 -1.2184118506 1.23D-06 9.52D-07 48.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.218411850585 + One-electron energy = -2.503543240267 + Two-electron energy = 0.769890107465 + Nuclear repulsion energy = 0.515241282216 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2481 + 2 -0.0805 + 3 0.0850 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.481189D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677197 1 H s 2 0.677251 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050030D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999826 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.495986D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740992 1 H s 2 -0.741382 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.451204611703 0.000000000000 0.000000000000 + 0.000000000000 50.451204611703 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000287 5.265660 0.000000 + + 2 2 0 0 -2.017358 -0.649417 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017358 -0.649417 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437589 -28.424691 50.059489 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.684051 0.000000 0.000000 0.092288 + 2 H 0.000000 0.000000 0.586198 0.000000 0.000000 -0.092260 + 3 H 0.000000 0.000000 -5.270249 0.000000 0.000000 -0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2184118505854027 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1917222657 1.04D-03 7.42D-04 48.1 + 2 -1.1917229490 1.89D-06 1.51D-06 48.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.191722948951 + One-electron energy = -2.460756500973 + Two-electron energy = 0.766728805460 + Nuclear repulsion energy = 0.502304746561 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2300 + 2 -0.0804 + 3 0.0658 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.300483D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684299 1 H s 2 0.684393 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035374D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999720 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.579566D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731762 1 H s 2 -0.732381 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.457696029287 0.000000000000 0.000000000000 + 0.000000000000 51.457696029287 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000297 5.241068 -0.000000 + + 2 2 0 0 -2.005460 -0.649351 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.005460 -0.649351 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.486615 -28.198250 51.058166 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.830664 0.000000 0.000000 0.077600 + 2 H 0.000000 0.000000 0.417970 0.000000 0.000000 -0.077551 + 3 H 0.000000 0.000000 -5.248633 0.000000 0.000000 -0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1917229489510310 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1695648973 1.19D-03 8.59D-04 48.1 + 2 -1.1695658415 2.59D-06 2.15D-06 48.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.169565841533 + One-electron energy = -2.427607161337 + Two-electron energy = 0.765601922010 + Nuclear repulsion energy = 0.492439397794 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2148 + 2 -0.0802 + 3 0.0505 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.148359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689836 1 H s 2 0.689995 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016384D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999551 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.050826D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724800 1 H s 2 -0.725775 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.495722231490 0.000000000000 0.000000000000 + 0.000000000000 52.495722231490 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000274 5.211170 0.000000 + + 2 2 0 0 -1.994667 -0.649249 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.994667 -0.649249 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.542674 -27.937302 52.088133 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.974023 0.000000 0.000000 0.064890 + 2 H 0.000000 0.000000 0.249481 0.000000 0.000000 -0.064804 + 3 H 0.000000 0.000000 -5.223504 0.000000 0.000000 -0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1695658415328287 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1512640159 1.36D-03 9.85D-04 48.1 + 2 -1.1512653014 3.40D-06 2.94D-06 48.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.151265301422 + One-electron energy = -2.402848927246 + Two-electron energy = 0.766301240858 + Nuclear repulsion energy = 0.485282384966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2021 + 2 -0.0799 + 3 0.0383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.021004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694006 1 H s 2 0.694270 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992559D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999283 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.827153D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719491 1 H s 2 -0.721023 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.550748066030 0.000000000000 0.000000000000 + 0.000000000000 53.550748066030 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000212 5.174124 0.000000 + + 2 2 0 0 -1.985307 -0.649094 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.985307 -0.649094 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.601763 -27.635438 53.134967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.113713 0.000000 0.000000 0.054060 + 2 H 0.000000 0.000000 0.080365 0.000000 0.000000 -0.053914 + 3 H 0.000000 0.000000 -5.194078 0.000000 0.000000 -0.000145 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1512653014221743 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1362411629 1.54D-03 1.12D-03 48.2 + 2 -1.1362428979 4.49D-06 4.06D-06 48.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.136242897921 + One-electron energy = -2.385613457065 + Two-electron energy = 0.768733939990 + Nuclear repulsion energy = 0.480636619154 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1916 + 2 -0.0796 + 3 0.0285 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.915566D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696975 1 H s 2 0.697408 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962720D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998856 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.851251D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715347 1 H s 2 -0.717752 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.603438646971 0.000000000000 0.000000000000 + 0.000000000000 54.603438646971 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000132 5.127314 0.000000 + + 2 2 0 0 -1.977535 -0.648863 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.977535 -0.648863 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.660703 -27.286371 54.179484 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.248940 0.000000 0.000000 0.044930 + 2 H 0.000000 0.000000 -0.089472 0.000000 0.000000 -0.044685 + 3 H 0.000000 0.000000 -5.159468 0.000000 0.000000 -0.000245 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1362428979214310 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1240063453 1.75D-03 1.26D-03 48.2 + 2 -1.1240086870 6.13D-06 5.78D-06 48.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.124008686956 + One-electron energy = -2.375367191815 + Two-electron energy = 0.772925269463 + Nuclear repulsion energy = 0.478433235396 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1830 + 2 -0.0792 + 3 0.0209 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.830067D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698854 1 H s 2 0.699566 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.924827D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998165 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.085804D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715727 2 H s 1 0.711939 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.628189755483 0.000000000000 0.000000000000 + 0.000000000000 55.628189755483 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000104 5.066837 0.000000 + + 2 2 0 0 -1.971381 -0.648523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971381 -0.648523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.717456 -26.884506 55.196279 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.378494 0.000000 0.000000 0.037318 + 2 H 0.000000 0.000000 -0.259847 0.000000 0.000000 -0.036904 + 3 H 0.000000 0.000000 -5.118648 0.000000 0.000000 -0.000414 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1240086869559001 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1142594066 2.01D-03 1.44D-03 48.2 + 2 -1.1142626725 8.56D-06 8.39D-06 48.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.114262672482 + One-electron energy = -2.373072646930 + Two-electron energy = 0.779542393190 + Nuclear repulsion energy = 0.479267581259 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1765 + 2 -0.0788 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.764656D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699614 1 H s 2 0.700809 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.875095D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996981 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.523846D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714900 2 H s 1 0.708809 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.475166649672 0.000000000000 0.000000000000 + 0.000000000000 56.475166649672 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000358 4.979128 0.000000 + + 2 2 0 0 -1.966898 -0.648010 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966898 -0.648010 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.771082 -26.363821 56.036680 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.495863 0.000000 0.000000 0.031124 + 2 H 0.000000 0.000000 -0.431694 0.000000 0.000000 -0.030398 + 3 H 0.000000 0.000000 -5.064169 0.000000 0.000000 -0.000726 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1142626724821472 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1065034473 2.28D-03 1.62D-03 48.3 + 2 -1.1065079845 1.24D-05 1.24D-05 48.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106507984487 + One-electron energy = -2.377184424269 + Two-electron energy = 0.788186265526 + Nuclear repulsion energy = 0.482490174255 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1718 + 2 -0.0781 + 3 0.0115 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.718133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699182 1 H s 2 0.701215 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.810615D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994972 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.152662D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715242 2 H s 1 0.705432 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.272484712720 0.000000000000 0.000000000000 + 0.000000000000 57.272484712720 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001277 4.864082 -0.000000 + + 2 2 0 0 -1.963965 -0.647288 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963965 -0.647288 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.822657 -25.822904 56.827807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605728 0.000000 0.000000 0.026087 + 2 H 0.000000 0.000000 -0.601554 0.000000 0.000000 -0.024784 + 3 H 0.000000 0.000000 -5.004174 0.000000 0.000000 -0.001303 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1065079844874208 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1006961473 2.64D-03 1.88D-03 48.3 + 2 -1.1007029229 1.96D-05 1.79D-05 48.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100702922881 + One-electron energy = -2.389897020835 + Two-electron energy = 0.800103185336 + Nuclear repulsion energy = 0.489090912619 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1695 + 2 -0.0773 + 3 0.0103 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.695353D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700617 2 H s 1 0.696976 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.727732D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991244 3 H s 1 -0.151686 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.029378D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717122 2 H s 1 0.700905 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.805808358808 0.000000000000 0.000000000000 + 0.000000000000 57.805808358808 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003871 4.691267 0.000000 + + 2 2 0 0 -1.962822 -0.646267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962822 -0.646267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.873383 -25.200020 57.356990 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.698102 0.000000 0.000000 0.022137 + 2 H 0.000000 0.000000 -0.768854 0.000000 0.000000 -0.019652 + 3 H 0.000000 0.000000 -4.929248 0.000000 0.000000 -0.002485 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.1007029228809284 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0966863297 2.99D-03 2.16D-03 48.3 + 2 -1.0966970622 4.59D-05 3.82D-05 48.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096697062232 + One-electron energy = -2.411818168241 + Two-electron energy = 0.816095451366 + Nuclear repulsion energy = 0.499025654643 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1704 + 2 -0.0763 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698660 2 H s 1 0.691559 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.630855D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983634 3 H s 1 -0.202453 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.254180D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721187 2 H s 1 0.693388 1 H s + 3 0.178286 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.111945022992 0.000000000000 0.000000000000 + 0.000000000000 58.111945022992 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009935 4.417025 0.000000 + + 2 2 0 0 -1.963955 -0.644914 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963955 -0.644914 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.924292 -24.596573 57.660750 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.774351 0.000000 0.000000 0.018997 + 2 H 0.000000 0.000000 -0.931920 0.000000 0.000000 -0.013847 + 3 H 0.000000 0.000000 -4.842432 0.000000 0.000000 -0.005150 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0966970622321597 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0956319462 3.48D-03 2.56D-03 48.4 + 2 -1.0956608221 2.82D-04 2.03D-04 48.4 + 3 -1.0956610396 2.71D-06 1.93D-06 48.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095661039585 + One-electron energy = -2.452236688179 + Two-electron energy = 0.842081294834 + Nuclear repulsion energy = 0.514494353760 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1795 + 2 -0.0756 + 3 0.0238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.795057D-01 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.693371 2 H s 1 0.674245 1 H s + 3 0.170306 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.559351D-02 + MO Center= 0.0D+00, 0.0D+00, -2.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.959858 3 H s 1 -0.302083 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.375095D-02 + MO Center= 0.0D+00, 0.0D+00, 9.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.730118 2 H s 1 0.673913 1 H s + 3 0.260702 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.705962586200 0.000000000000 0.000000000000 + 0.000000000000 57.705962586200 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.09 0.09 + 2 H 1 -0.00 -0.00 + 3 H 1 0.91 0.91 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.022445 3.778692 -0.000000 + + 2 2 0 0 -1.971059 -0.643343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971059 -0.643343 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.951533 -24.153652 57.257919 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.809286 0.000000 0.000000 0.016564 + 2 H 0.000000 0.000000 -1.083077 0.000000 0.000000 -0.002459 + 3 H 0.000000 0.000000 -4.726210 0.000000 0.000000 -0.014105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0956610395854403 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3009753229 2.68D-04 2.02D-04 48.4 + 2 -1.3009753593 8.18D-07 8.14D-07 48.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.300975359266 + One-electron energy = -2.598265497451 + Two-electron energy = 0.762044040618 + Nuclear repulsion energy = 0.535246097567 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3033 + 2 -0.0803 + 3 0.1508 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.032830D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.653746 2 H s 3 0.653744 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.032365D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999990 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.507847D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.776111 2 H s 3 -0.776090 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.032313801216 0.000000000000 0.000000000000 + 0.000000000000 57.032313801216 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000032 -5.827697 -0.000000 + + 2 2 0 0 -2.045174 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045174 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375829 -34.614382 56.589501 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.827954 0.000000 0.000000 0.000003 + 2 H 0.000000 0.000000 -1.234405 0.000000 0.000000 0.132028 + 3 H 0.000000 0.000000 -4.593549 0.000000 0.000000 -0.132031 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.3009753592659481 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3472304497 2.27D-04 1.75D-04 48.5 + 2 -1.3472304738 6.36D-07 4.35D-07 48.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.347230473783 + One-electron energy = -2.687765094460 + Two-electron energy = 0.775521747789 + Nuclear repulsion energy = 0.565012872888 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3346 + 2 -0.0803 + 3 0.1935 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.345571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.639964 2 H s 3 0.639963 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.031306D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.935434D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.801074 2 H s 3 -0.801062 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.305530782220 0.000000000000 0.000000000000 + 0.000000000000 56.305530782220 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000024 -5.846535 0.000000 + + 2 2 0 0 -2.054759 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054759 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380931 -34.833019 55.868361 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.846677 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.407932 0.000000 0.000000 0.149415 + 3 H 0.000000 0.000000 -4.438745 0.000000 0.000000 -0.149417 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3472304737832128 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4048406280 1.83D-04 1.46D-04 48.5 + 2 -1.4048406422 8.43D-07 6.46D-07 48.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.404840642212 + One-electron energy = -2.807963999717 + Two-electron energy = 0.795220765688 + Nuclear repulsion energy = 0.607902591817 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3750 + 2 -0.0803 + 3 0.2551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.749844D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622217 2 H s 3 0.622217 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.025512D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.551216D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.840056 2 H s 3 -0.840049 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.573952733370 0.000000000000 0.000000000000 + 0.000000000000 55.573952733370 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.864562 -0.000000 + + 2 2 0 0 -2.060741 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060741 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.413837 -35.043381 55.142463 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.864635 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.599736 0.000000 0.000000 0.164562 + 3 H 0.000000 0.000000 -4.264899 0.000000 0.000000 -0.164563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4048406422124060 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4718971643 2.13D-04 1.79D-04 48.5 + 2 -1.4718971811 1.53D-06 1.28D-06 48.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.471897181147 + One-electron energy = -2.966247030595 + Two-electron energy = 0.822728602019 + Nuclear repulsion energy = 0.671621247429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4267 + 2 -0.0801 + 3 0.3445 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.266770D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600330 2 H s 3 0.600330 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013514D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.444511D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.903408 2 H s 3 -0.903404 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.927671239437 0.000000000000 0.000000000000 + 0.000000000000 54.927671239437 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.884002 -0.000000 + + 2 2 0 0 -2.059261 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059261 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.481928 -35.271360 54.501199 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.884037 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.808800 0.000000 0.000000 0.168764 + 3 H 0.000000 0.000000 -4.075237 0.000000 0.000000 -0.168765 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4718971811468200 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5422724908 8.73D-05 7.85D-05 48.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.542272490825 + One-electron energy = -3.178677911076 + Two-electron energy = 0.860020626989 + Nuclear repulsion energy = 0.776384793262 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4957 + 2 -0.0799 + 3 0.4811 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.956965D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574044 2 H s 3 0.574044 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994166D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.810549D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.017794 2 H s 3 -1.017793 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.477005710538 0.000000000000 0.000000000000 + 0.000000000000 54.477005710538 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -5.909937 0.000000 + + 2 2 0 0 -2.046087 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046087 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.590116 -35.577010 54.054033 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.909950 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.043172 0.000000 0.000000 0.140988 + 3 H 0.000000 0.000000 -3.866778 0.000000 0.000000 -0.140988 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5422724908250114 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838621689 4.87D-05 4.81D-05 48.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583862168878 + One-electron energy = -3.470670256352 + Two-electron energy = 0.905347942204 + Nuclear repulsion energy = 0.981460145270 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5965 + 2 -0.0797 + 3 0.7169 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.965014D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544304 2 H s 3 0.544304 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.966893D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.168605D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.265245 2 H s 3 -1.265245 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.554861525813 0.000000000000 0.000000000000 + 0.000000000000 55.554861525813 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.014123 -0.000000 + + 2 2 0 0 -2.017952 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017952 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733446 -36.819248 55.123520 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.014128 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.347929 0.000000 0.000000 -0.016563 + 3 H 0.000000 0.000000 -3.666199 0.000000 0.000000 0.016563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5838621688781060 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877279 6.97D-05 6.90D-05 48.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087727939 + One-electron energy = -3.426770737489 + Two-electron energy = 0.889753664585 + Nuclear repulsion energy = 0.952929344965 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901720D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545870 2 H s 3 0.545870 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961659D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005279D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246105 2 H s 3 -1.246105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.429755343213 0.000000000000 0.000000000000 + 0.000000000000 62.429755343213 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.379080 0.000000 + + 2 2 0 0 -2.019770 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019770 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725592 -41.342195 61.945035 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379081 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516478 0.000000 0.000000 0.000117 + 3 H 0.000000 0.000000 -3.862603 0.000000 0.000000 -0.000117 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840877279386050 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 48.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 48.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877373 3.53D-05 3.52D-05 48.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737303 + One-electron energy = -3.404524164061 + Two-electron energy = 0.878619763269 + Nuclear repulsion energy = 0.941816663489 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902080D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545861 2 H s 3 0.545861 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956560D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006201D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246213 2 H s 3 -1.246213 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.484559607700 0.000000000000 0.000000000000 + 0.000000000000 69.484559607700 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.734946 -0.000000 + + 2 2 0 0 -2.019759 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019759 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725638 -46.009026 68.945064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.734946 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.694491 0.000000 0.000000 0.000026 + 3 H 0.000000 0.000000 -4.040455 0.000000 0.000000 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877373029270 + neb: sum0a,sum0b,sum0,sum0_old= 7.2262971227332945E-003 7.1951323184958216E-003 7.1951323184958216E-003 7.2262971227332945E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 192 1.7056212608864158E-002 + neb: switching to damped Verlet, time_step= 5.0000000000000010E-002 + + neb: Path Energy # 32 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877383590677 + neb: 3 -1.5840877407075675 + neb: 4 -1.5840877705847713 + neb: 5 -1.5840153154942840 + neb: 6 -1.5273766187317228 + neb: 7 -1.4511739517115647 + neb: 8 -1.3869851581940722 + neb: 9 -1.3335334644078212 + neb: 10 -1.2884582819603621 + neb: 11 -1.2503884703439547 + neb: 12 -1.2184118505854027 + neb: 13 -1.1917229489510310 + neb: 14 -1.1695658415328287 + neb: 15 -1.1512653014221743 + neb: 16 -1.1362428979214310 + neb: 17 -1.1240086869559001 + neb: 18 -1.1142626724821472 + neb: 19 -1.1065079844874208 + neb: 20 -1.1007029228809284 + neb: 21 -1.0966970622321597 + neb: 22 -1.0956610395854403 + neb: 23 -1.3009753592659481 + neb: 24 -1.3472304737832128 + neb: 25 -1.4048406422124060 + neb: 26 -1.4718971811468200 + neb: 27 -1.5422724908250114 + neb: 28 -1.5838621688781060 + neb: 29 -1.5840877279386050 + neb: 30 -1.5840877373029270 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.110E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.130792 +H 0.000000 0.000000 1.418554 +H 0.000000 0.000000 -3.549346 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.028580 +H 0.000000 0.000000 1.316341 +H 0.000000 0.000000 -3.344921 + 3 +energy= -1.584088 +H 0.000000 0.000000 1.920649 +H 0.000000 0.000000 1.208542 +H 0.000000 0.000000 -3.129191 + 3 +energy= -1.584015 +H 0.000000 0.000000 1.794990 +H 0.000000 0.000000 1.091104 +H 0.000000 0.000000 -2.886093 + 3 +energy= -1.527377 +H 0.000000 0.000000 1.930962 +H 0.000000 0.000000 0.912255 +H 0.000000 0.000000 -2.843217 + 3 +energy= -1.451174 +H 0.000000 0.000000 2.047967 +H 0.000000 0.000000 0.783850 +H 0.000000 0.000000 -2.831817 + 3 +energy= -1.386985 +H 0.000000 0.000000 2.145947 +H 0.000000 0.000000 0.677540 +H 0.000000 0.000000 -2.823487 + 3 +energy= -1.333533 +H 0.000000 0.000000 2.234424 +H 0.000000 0.000000 0.581297 +H 0.000000 0.000000 -2.815721 + 3 +energy= -1.288458 +H 0.000000 0.000000 2.318237 +H 0.000000 0.000000 0.489430 +H 0.000000 0.000000 -2.807666 + 3 +energy= -1.250388 +H 0.000000 0.000000 2.399416 +H 0.000000 0.000000 0.399431 +H 0.000000 0.000000 -2.798847 + 3 +energy= -1.218412 +H 0.000000 0.000000 2.478692 +H 0.000000 0.000000 0.310202 +H 0.000000 0.000000 -2.788895 + 3 +energy= -1.191723 +H 0.000000 0.000000 2.556276 +H 0.000000 0.000000 0.221180 +H 0.000000 0.000000 -2.777456 + 3 +energy= -1.169566 +H 0.000000 0.000000 2.632138 +H 0.000000 0.000000 0.132020 +H 0.000000 0.000000 -2.764158 + 3 +energy= -1.151265 +H 0.000000 0.000000 2.706059 +H 0.000000 0.000000 0.042527 +H 0.000000 0.000000 -2.748587 + 3 +energy= -1.136243 +H 0.000000 0.000000 2.777618 +H 0.000000 0.000000 -0.047346 +H 0.000000 0.000000 -2.730272 + 3 +energy= -1.124009 +H 0.000000 0.000000 2.846176 +H 0.000000 0.000000 -0.137505 +H 0.000000 0.000000 -2.708671 + 3 +energy= -1.114263 +H 0.000000 0.000000 2.908284 +H 0.000000 0.000000 -0.228443 +H 0.000000 0.000000 -2.679842 + 3 +energy= -1.106508 +H 0.000000 0.000000 2.966422 +H 0.000000 0.000000 -0.318328 +H 0.000000 0.000000 -2.648094 + 3 +energy= -1.100703 +H 0.000000 0.000000 3.015304 +H 0.000000 0.000000 -0.406860 +H 0.000000 0.000000 -2.608445 + 3 +energy= -1.096697 +H 0.000000 0.000000 3.055654 +H 0.000000 0.000000 -0.493150 +H 0.000000 0.000000 -2.562503 + 3 +energy= -1.095661 +H 0.000000 0.000000 3.074141 +H 0.000000 0.000000 -0.573139 +H 0.000000 0.000000 -2.501001 + 3 +energy= -1.300975 +H 0.000000 0.000000 3.084019 +H 0.000000 0.000000 -0.653219 +H 0.000000 0.000000 -2.430800 + 3 +energy= -1.347230 +H 0.000000 0.000000 3.093927 +H 0.000000 0.000000 -0.745045 +H 0.000000 0.000000 -2.348882 + 3 +energy= -1.404841 +H 0.000000 0.000000 3.103430 +H 0.000000 0.000000 -0.846544 +H 0.000000 0.000000 -2.256886 + 3 +energy= -1.471897 +H 0.000000 0.000000 3.113697 +H 0.000000 0.000000 -0.957175 +H 0.000000 0.000000 -2.156522 + 3 +energy= -1.542272 +H 0.000000 0.000000 3.127410 +H 0.000000 0.000000 -1.081200 +H 0.000000 0.000000 -2.046210 + 3 +energy= -1.583862 +H 0.000000 0.000000 3.182538 +H 0.000000 0.000000 -1.242470 +H 0.000000 0.000000 -1.940068 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375663 +H 0.000000 0.000000 -1.331662 +H 0.000000 0.000000 -2.044000 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.563979 +H 0.000000 0.000000 -1.425863 +H 0.000000 0.000000 -2.138116 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 32 -1.410387 -1.151265 -1.584088 -1.095661 0.01706 0.00508 0.02083 0.02770 48.7 + + + it,converged= 32 F + neb: iteration # 33 + neb: using damped Verlet algorithm + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877384 1.99D-05 1.93D-05 49.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738359 + One-electron energy = -3.406193148072 + Two-electron energy = 0.879446139933 + Nuclear repulsion energy = 0.942659269780 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956916D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006363D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246232 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.922620071185 0.000000000000 0.000000000000 + 0.000000000000 68.922620071185 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.707295 0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725646 -45.637334 68.387488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.026616 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.680680 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.707295 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877383592775 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877407 1.38D-05 1.18D-05 49.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740707 + One-electron energy = -3.430782741175 + Two-electron energy = 0.891712877689 + Nuclear repulsion energy = 0.954982122779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902141D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962596D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.314165626216 0.000000000000 0.000000000000 + 0.000000000000 61.314165626216 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.320987 -0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725644 -40.604410 60.838107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.833463 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.487525 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.320988 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407074503 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877706 5.19D-05 4.70D-05 49.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087770585 + One-electron energy = -3.460428043984 + Two-electron energy = 0.906440503461 + Nuclear repulsion energy = 0.969899769937 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.970321D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246399 1 H s 2 -1.246400 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.773908381346 0.000000000000 0.000000000000 + 0.000000000000 53.773908381346 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.913310 0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725705 -35.616816 53.356395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.629501 0.000000 0.000000 -0.000133 + 2 H 0.000000 0.000000 2.283815 0.000000 0.000000 0.000133 + 3 H 0.000000 0.000000 -5.913316 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840877705851208 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840153146 7.36D-05 6.40D-05 49.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584015314639 + One-electron energy = -3.509123839363 + Two-electron energy = 0.927216513965 + Nuclear repulsion energy = 0.997892010759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5938 + 2 -0.0798 + 3 0.7098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.937895D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544970 1 H s 2 0.544970 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981091D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.098433D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256972 1 H s 2 -1.256976 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.858712940965 0.000000000000 0.000000000000 + 0.000000000000 45.858712940965 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.453898 -0.000000 + + 2 2 0 0 -2.018731 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018731 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730062 -30.394809 45.502655 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.392040 0.000000 0.000000 -0.009266 + 2 H 0.000000 0.000000 2.061888 0.000000 0.000000 0.009265 + 3 H 0.000000 0.000000 -5.453928 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5840153146388676 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5273766324 1.43D-06 1.35D-06 49.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.527376632389 + One-electron energy = -3.172493885234 + Two-electron energy = 0.873907979529 + Nuclear repulsion energy = 0.771209273315 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4786 + 2 -0.0802 + 3 0.4454 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.785777D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.580153 1 H s 2 0.580153 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022698D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.454450D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985833 1 H s 2 -0.985847 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.508441719822 0.000000000000 0.000000000000 + 0.000000000000 45.508441719822 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.372794 0.000000 + + 2 2 0 0 -2.050179 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050179 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.562904 -29.517476 45.155103 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.648991 0.000000 0.000000 0.151999 + 2 H 0.000000 0.000000 1.723913 0.000000 0.000000 -0.152000 + 3 H 0.000000 0.000000 -5.372904 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5273766323890690 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4511739605 2.18D-06 1.75D-06 49.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.451173960464 + One-electron energy = -2.961632521016 + Two-electron energy = 0.837045163810 + Nuclear repulsion energy = 0.673413396742 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4099 + 2 -0.0805 + 3 0.3142 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.098892D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.607285 1 H s 2 0.607285 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047759D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.141797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.880949 1 H s 2 -0.880978 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.167315228883 0.000000000000 0.000000000000 + 0.000000000000 46.167315228883 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000076 5.351108 0.000000 + + 2 2 0 0 -2.060734 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060734 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.457532 -29.286332 45.808861 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.870098 0.000000 0.000000 0.169495 + 2 H 0.000000 0.000000 1.481263 0.000000 0.000000 -0.169496 + 3 H 0.000000 0.000000 -5.351361 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4511739604641560 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3869851629 2.79D-06 2.23D-06 49.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.386985162910 + One-electron energy = -2.817698886115 + Two-electron energy = 0.812703499535 + Nuclear repulsion energy = 0.618010223670 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3622 + 2 -0.0806 + 3 0.2349 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.622050D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.627788 1 H s 2 0.627789 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.061107D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.348990D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.826798 1 H s 2 -0.826851 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.917528026458 0.000000000000 0.000000000000 + 0.000000000000 46.917528026458 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000119 5.335118 -0.000000 + + 2 2 0 0 -2.059605 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059605 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400771 -29.117965 46.553249 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.055254 0.000000 0.000000 0.160771 + 2 H 0.000000 0.000000 1.280365 0.000000 0.000000 -0.160770 + 3 H 0.000000 0.000000 -5.335619 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3869851629099250 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3335334672 5.56D-06 5.49D-06 49.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.333533467168 + One-electron energy = -2.710009008359 + Two-electron energy = 0.795807259812 + Nuclear repulsion energy = 0.580668281379 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3252 + 2 -0.0807 + 3 0.1804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.252415D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.644066 1 H s 2 0.644070 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066623D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.804132D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.793138 1 H s 2 -0.793231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.718706070790 0.000000000000 0.000000000000 + 0.000000000000 47.718706070790 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000173 5.320027 -0.000000 + + 2 2 0 0 -2.052391 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052391 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377080 -28.961428 47.348206 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.222450 0.000000 0.000000 0.144691 + 2 H 0.000000 0.000000 1.098493 0.000000 0.000000 -0.144688 + 3 H 0.000000 0.000000 -5.320943 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3335334671680639 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2884582839 4.47D-06 4.46D-06 49.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288458283909 + One-electron energy = -2.625357151642 + Two-electron energy = 0.783808675730 + Nuclear repulsion energy = 0.553090192002 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2949 + 2 -0.0807 + 3 0.1401 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.949378D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657374 1 H s 2 0.657386 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066084D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.401119D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.770016 1 H s 2 -0.770169 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.574958141298 0.000000000000 0.000000000000 + 0.000000000000 48.574958141298 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000220 5.304116 -0.000000 + + 2 2 0 0 -2.041878 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041878 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378452 -28.799565 48.197810 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380834 0.000000 0.000000 0.126658 + 2 H 0.000000 0.000000 0.924888 0.000000 0.000000 -0.126650 + 3 H 0.000000 0.000000 -5.305722 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2884582839094947 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2503884720 5.67D-06 5.55D-06 49.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.250388471957 + One-electron energy = -2.557653692595 + Two-electron energy = 0.775419082275 + Nuclear repulsion energy = 0.531846138363 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2695 + 2 -0.0806 + 3 0.1092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.695383D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668307 1 H s 2 0.668333 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.060389D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999894 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.091705D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.753326 1 H s 2 -0.753573 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.487426817456 0.000000000000 0.000000000000 + 0.000000000000 49.487426817456 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000270 5.286313 0.000000 + + 2 2 0 0 -2.029789 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029789 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400114 -28.622985 49.103194 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.534241 0.000000 0.000000 0.108819 + 2 H 0.000000 0.000000 0.754815 0.000000 0.000000 -0.108804 + 3 H 0.000000 0.000000 -5.289056 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2503884719570533 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2184118520 1.23D-06 9.53D-07 49.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.218411852034 + One-electron energy = -2.503543250729 + Two-electron energy = 0.769890111689 + Nuclear repulsion energy = 0.515241287006 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2481 + 2 -0.0805 + 3 0.0850 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.481189D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677197 1 H s 2 0.677251 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050030D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999826 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.495986D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740992 1 H s 2 -0.741382 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.451203462727 0.000000000000 0.000000000000 + 0.000000000000 50.451203462727 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000287 5.265660 0.000000 + + 2 2 0 0 -2.017358 -0.649417 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017358 -0.649417 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437589 -28.424691 50.059488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.684051 0.000000 0.000000 0.092288 + 2 H 0.000000 0.000000 0.586198 0.000000 0.000000 -0.092260 + 3 H 0.000000 0.000000 -5.270249 0.000000 0.000000 -0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2184118520342415 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1917229503 1.89D-06 1.51D-06 49.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.191722950305 + One-electron energy = -2.460756511409 + Two-electron energy = 0.766728809721 + Nuclear repulsion energy = 0.502304751383 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2300 + 2 -0.0804 + 3 0.0658 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.300483D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684299 1 H s 2 0.684393 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035374D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999720 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.579566D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731762 1 H s 2 -0.732381 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.457694889984 0.000000000000 0.000000000000 + 0.000000000000 51.457694889984 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000297 5.241068 -0.000000 + + 2 2 0 0 -2.005460 -0.649351 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.005460 -0.649351 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.486615 -28.198250 51.058165 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.830664 0.000000 0.000000 0.077600 + 2 H 0.000000 0.000000 0.417970 0.000000 0.000000 -0.077551 + 3 H 0.000000 0.000000 -5.248633 0.000000 0.000000 -0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1917229503047420 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1695658428 2.59D-06 2.15D-06 49.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.169565842829 + One-electron energy = -2.427607171861 + Two-electron energy = 0.765601926338 + Nuclear repulsion energy = 0.492439402694 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2148 + 2 -0.0802 + 3 0.0505 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.148359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689836 1 H s 2 0.689995 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016384D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999551 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.050826D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724800 1 H s 2 -0.725775 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.495721097047 0.000000000000 0.000000000000 + 0.000000000000 52.495721097047 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000274 5.211170 0.000000 + + 2 2 0 0 -1.994667 -0.649249 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.994667 -0.649249 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.542674 -27.937302 52.088131 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.974023 0.000000 0.000000 0.064890 + 2 H 0.000000 0.000000 0.249481 0.000000 0.000000 -0.064804 + 3 H 0.000000 0.000000 -5.223504 0.000000 0.000000 -0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1695658428285771 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1512653027 3.40D-06 2.95D-06 49.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.151265302691 + One-electron energy = -2.402848937952 + Two-electron energy = 0.766301245276 + Nuclear repulsion energy = 0.485282389985 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2021 + 2 -0.0799 + 3 0.0383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.021004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694006 1 H s 2 0.694270 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992559D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999283 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.827153D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719491 1 H s 2 -0.721023 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.550746930030 0.000000000000 0.000000000000 + 0.000000000000 53.550746930030 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000212 5.174124 0.000000 + + 2 2 0 0 -1.985307 -0.649094 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.985307 -0.649094 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.601763 -27.635438 53.134966 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.113713 0.000000 0.000000 0.054060 + 2 H 0.000000 0.000000 0.080365 0.000000 0.000000 -0.053914 + 3 H 0.000000 0.000000 -5.194078 0.000000 0.000000 -0.000145 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1512653026905486 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1362428992 4.49D-06 4.07D-06 49.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.136242899183 + One-electron energy = -2.385613468041 + Two-electron energy = 0.768733944526 + Nuclear repulsion energy = 0.480636624332 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1916 + 2 -0.0796 + 3 0.0285 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.915566D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696975 1 H s 2 0.697408 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962720D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998856 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.851251D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715347 1 H s 2 -0.717752 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.603437500514 0.000000000000 0.000000000000 + 0.000000000000 54.603437500514 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000132 5.127313 0.000000 + + 2 2 0 0 -1.977535 -0.648863 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.977535 -0.648863 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.660703 -27.286371 54.179483 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.248940 0.000000 0.000000 0.044930 + 2 H 0.000000 0.000000 -0.089472 0.000000 0.000000 -0.044685 + 3 H 0.000000 0.000000 -5.159468 0.000000 0.000000 -0.000245 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1362428991833446 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1240086882 6.13D-06 5.78D-06 49.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.124008688239 + One-electron energy = -2.375367203156 + Two-electron energy = 0.772925274143 + Nuclear repulsion energy = 0.478433240774 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1830 + 2 -0.0792 + 3 0.0209 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.830067D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698854 1 H s 2 0.699566 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.924827D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998165 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.085804D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715727 2 H s 1 0.711939 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.628188585734 0.000000000000 0.000000000000 + 0.000000000000 55.628188585734 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000104 5.066837 0.000000 + + 2 2 0 0 -1.971381 -0.648523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971381 -0.648523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.717456 -26.884505 55.196278 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.378494 0.000000 0.000000 0.037318 + 2 H 0.000000 0.000000 -0.259847 0.000000 0.000000 -0.036904 + 3 H 0.000000 0.000000 -5.118648 0.000000 0.000000 -0.000414 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1240086882389726 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1142626823 8.80D-06 8.62D-06 49.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.114262682265 + One-electron energy = -2.373072658864 + Two-electron energy = 0.779542389657 + Nuclear repulsion energy = 0.479267586942 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1765 + 2 -0.0788 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.764656D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699614 1 H s 2 0.700809 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.875097D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996981 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.523848D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714900 2 H s 1 0.708809 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.475165429683 0.000000000000 0.000000000000 + 0.000000000000 56.475165429683 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000358 4.979128 0.000000 + + 2 2 0 0 -1.966898 -0.648010 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966898 -0.648010 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.771082 -26.363821 56.036678 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.495863 0.000000 0.000000 0.031124 + 2 H 0.000000 0.000000 -0.431694 0.000000 0.000000 -0.030398 + 3 H 0.000000 0.000000 -5.064169 0.000000 0.000000 -0.000726 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1142626822654531 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1065079932 1.26D-05 1.26D-05 49.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106507993212 + One-electron energy = -2.377184436958 + Two-electron energy = 0.788186263432 + Nuclear repulsion energy = 0.482490180314 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1718 + 2 -0.0781 + 3 0.0115 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.718133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699182 1 H s 2 0.701215 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.810617D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994972 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.152664D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715242 2 H s 1 0.705432 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.272483406178 0.000000000000 0.000000000000 + 0.000000000000 57.272483406178 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001277 4.864082 -0.000000 + + 2 2 0 0 -1.963965 -0.647288 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963965 -0.647288 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.822657 -25.822904 56.827806 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605728 0.000000 0.000000 0.026087 + 2 H 0.000000 0.000000 -0.601554 0.000000 0.000000 -0.024784 + 3 H 0.000000 0.000000 -5.004174 0.000000 0.000000 -0.001303 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1065079932122122 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1007029313 1.97D-05 1.80D-05 49.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100702931296 + One-electron energy = -2.389897034260 + Two-electron energy = 0.800103183918 + Nuclear repulsion energy = 0.489090919045 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1695 + 2 -0.0773 + 3 0.0103 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.695353D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700617 2 H s 1 0.696976 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.727733D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991244 3 H s 1 -0.151686 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.029380D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717122 2 H s 1 0.700905 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.805806962713 0.000000000000 0.000000000000 + 0.000000000000 57.805806962713 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003871 4.691267 0.000000 + + 2 2 0 0 -1.962822 -0.646267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962822 -0.646267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.873383 -25.200019 57.356989 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.698102 0.000000 0.000000 0.022137 + 2 H 0.000000 0.000000 -0.768854 0.000000 0.000000 -0.019652 + 3 H 0.000000 0.000000 -4.929248 0.000000 0.000000 -0.002485 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.1007029312962358 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0966970711 4.60D-05 3.81D-05 49.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096697071121 + One-electron energy = -2.411818182504 + Two-electron energy = 0.816095449929 + Nuclear repulsion energy = 0.499025661455 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1704 + 2 -0.0763 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698660 2 H s 1 0.691559 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.630856D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983634 3 H s 1 -0.202453 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.254181D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721187 2 H s 1 0.693388 1 H s + 3 0.178286 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.111943479043 0.000000000000 0.000000000000 + 0.000000000000 58.111943479043 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009935 4.417025 0.000000 + + 2 2 0 0 -1.963955 -0.644914 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963955 -0.644914 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.924292 -24.596573 57.660748 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.774351 0.000000 0.000000 0.018997 + 2 H 0.000000 0.000000 -0.931920 0.000000 0.000000 -0.013847 + 3 H 0.000000 0.000000 -4.842432 0.000000 0.000000 -0.005150 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0966970711207844 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0956610421 2.71D-06 1.93D-06 49.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095661042142 + One-electron energy = -2.452236703386 + Two-electron energy = 0.842081300330 + Nuclear repulsion energy = 0.514494360914 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1795 + 2 -0.0756 + 3 0.0238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.795057D-01 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.693371 2 H s 1 0.674245 1 H s + 3 0.170306 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.559351D-02 + MO Center= 0.0D+00, 0.0D+00, -2.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.959858 3 H s 1 -0.302083 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.375095D-02 + MO Center= 0.0D+00, 0.0D+00, 9.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.730118 2 H s 1 0.673913 1 H s + 3 0.260702 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.705960798331 0.000000000000 0.000000000000 + 0.000000000000 57.705960798331 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.09 0.09 + 2 H 1 -0.00 -0.00 + 3 H 1 0.91 0.91 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.022445 3.778692 -0.000000 + + 2 2 0 0 -1.971059 -0.643343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971059 -0.643343 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.951533 -24.153651 57.257918 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.809286 0.000000 0.000000 0.016564 + 2 H 0.000000 0.000000 -1.083077 0.000000 0.000000 -0.002459 + 3 H 0.000000 0.000000 -4.726210 0.000000 0.000000 -0.014105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0956610421416464 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3009753648 8.18D-07 8.14D-07 49.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.300975364845 + One-electron energy = -2.598265516158 + Two-electron energy = 0.762044046206 + Nuclear repulsion energy = 0.535246105107 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3033 + 2 -0.0803 + 3 0.1508 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.032830D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.653746 2 H s 3 0.653744 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.032365D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999990 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.507847D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.776111 2 H s 3 -0.776090 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.032312042012 0.000000000000 0.000000000000 + 0.000000000000 57.032312042012 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000032 -5.827696 -0.000000 + + 2 2 0 0 -2.045174 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045174 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375829 -34.614381 56.589499 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.827954 0.000000 0.000000 0.000003 + 2 H 0.000000 0.000000 -1.234405 0.000000 0.000000 0.132028 + 3 H 0.000000 0.000000 -4.593549 0.000000 0.000000 -0.132031 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.3009753648445199 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3472304791 6.36D-07 4.35D-07 49.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.347230479130 + One-electron energy = -2.687765112982 + Two-electron energy = 0.775521753368 + Nuclear repulsion energy = 0.565012880484 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3346 + 2 -0.0803 + 3 0.1935 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.345571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.639964 2 H s 3 0.639963 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.031306D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.935434D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.801074 2 H s 3 -0.801062 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.305529069209 0.000000000000 0.000000000000 + 0.000000000000 56.305529069209 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000024 -5.846535 0.000000 + + 2 2 0 0 -2.054759 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054759 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380931 -34.833018 55.868359 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.846677 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.407932 0.000000 0.000000 0.149415 + 3 H 0.000000 0.000000 -4.438745 0.000000 0.000000 -0.149417 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3472304791295913 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4048406473 8.43D-07 6.46D-07 49.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.404840647291 + One-electron energy = -2.807964018098 + Two-electron energy = 0.795220771180 + Nuclear repulsion energy = 0.607902599627 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3750 + 2 -0.0803 + 3 0.2551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.749845D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622217 2 H s 3 0.622217 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.025512D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.551216D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.840056 2 H s 3 -0.840049 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.573951117177 0.000000000000 0.000000000000 + 0.000000000000 55.573951117177 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.864562 -0.000000 + + 2 2 0 0 -2.060741 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060741 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.413837 -35.043380 55.142461 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.864635 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.599736 0.000000 0.000000 0.164562 + 3 H 0.000000 0.000000 -4.264899 0.000000 0.000000 -0.164563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4048406472909751 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4718971874 1.53D-06 1.28D-06 49.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.471897187449 + One-electron energy = -2.966247054034 + Two-electron energy = 0.822728608469 + Nuclear repulsion energy = 0.671621258116 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4267 + 2 -0.0801 + 3 0.3445 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.266770D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600330 2 H s 3 0.600330 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013514D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.444511D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.903408 2 H s 3 -0.903404 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.927669596024 0.000000000000 0.000000000000 + 0.000000000000 54.927669596024 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.884002 -0.000000 + + 2 2 0 0 -2.059261 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059261 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.481928 -35.271359 54.501198 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.884037 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.808800 0.000000 0.000000 0.168764 + 3 H 0.000000 0.000000 -4.075237 0.000000 0.000000 -0.168765 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4718971874492124 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5422725000 8.73D-05 7.85D-05 49.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.542272500011 + One-electron energy = -3.178677952503 + Two-electron energy = 0.860020636424 + Nuclear repulsion energy = 0.776384816068 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4957 + 2 -0.0799 + 3 0.4811 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.956965D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574044 2 H s 3 0.574044 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994166D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.810550D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.017794 2 H s 3 -1.017793 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.477004054047 0.000000000000 0.000000000000 + 0.000000000000 54.477004054047 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -5.909936 0.000000 + + 2 2 0 0 -2.046087 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046087 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.590116 -35.577009 54.054031 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.909950 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.043172 0.000000 0.000000 0.140988 + 3 H 0.000000 0.000000 -3.866778 0.000000 0.000000 -0.140988 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5422725000105761 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838621684 4.87D-05 4.81D-05 49.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583862168413 + One-electron energy = -3.470670271522 + Two-electron energy = 0.905347943369 + Nuclear repulsion energy = 0.981460159740 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5965 + 2 -0.0797 + 3 0.7169 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.965014D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544304 2 H s 3 0.544304 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.966893D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.168605D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.265246 2 H s 3 -1.265245 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.554862284798 0.000000000000 0.000000000000 + 0.000000000000 55.554862284798 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.014123 -0.000000 + + 2 2 0 0 -2.017952 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017952 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733446 -36.819249 55.123521 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.014128 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.347929 0.000000 0.000000 -0.016563 + 3 H 0.000000 0.000000 -3.666199 0.000000 0.000000 0.016563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5838621684129892 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877279 6.97D-05 6.90D-05 49.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087727938 + One-electron energy = -3.426770738911 + Two-electron energy = 0.889753664920 + Nuclear repulsion energy = 0.952929346052 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901720D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545870 2 H s 3 0.545870 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961659D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005279D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246105 2 H s 3 -1.246105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.429755242553 0.000000000000 0.000000000000 + 0.000000000000 62.429755242553 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.379080 0.000000 + + 2 2 0 0 -2.019770 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019770 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725592 -41.342195 61.945035 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379081 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516478 0.000000 0.000000 0.000117 + 3 H 0.000000 0.000000 -3.862603 0.000000 0.000000 -0.000117 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840877279384178 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 49.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 49.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877373 3.53D-05 3.52D-05 49.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737303 + One-electron energy = -3.404524164240 + Two-electron energy = 0.878619763296 + Nuclear repulsion energy = 0.941816663641 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902080D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545861 2 H s 3 0.545861 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956560D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006201D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246213 2 H s 3 -1.246213 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.484559608313 0.000000000000 0.000000000000 + 0.000000000000 69.484559608313 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.734946 -0.000000 + + 2 2 0 0 -2.019759 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019759 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725638 -46.009026 68.945064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.734946 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.694491 0.000000 0.000000 0.000026 + 3 H 0.000000 0.000000 -4.040455 0.000000 0.000000 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877373029338 + neb: imax,Gmax= 192 1.7056213498918102E-002 + + neb: Path Energy # 33 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877383592775 + neb: 3 -1.5840877407074503 + neb: 4 -1.5840877705851208 + neb: 5 -1.5840153146388676 + neb: 6 -1.5273766323890690 + neb: 7 -1.4511739604641560 + neb: 8 -1.3869851629099250 + neb: 9 -1.3335334671680639 + neb: 10 -1.2884582839094947 + neb: 11 -1.2503884719570533 + neb: 12 -1.2184118520342415 + neb: 13 -1.1917229503047420 + neb: 14 -1.1695658428285771 + neb: 15 -1.1512653026905486 + neb: 16 -1.1362428991833446 + neb: 17 -1.1240086882389726 + neb: 18 -1.1142626822654531 + neb: 19 -1.1065079932122122 + neb: 20 -1.1007029312962358 + neb: 21 -1.0966970711207844 + neb: 22 -1.0956610421416464 + neb: 23 -1.3009753648445199 + neb: 24 -1.3472304791295913 + neb: 25 -1.4048406472909751 + neb: 26 -1.4718971874492124 + neb: 27 -1.5422725000105761 + neb: 28 -1.5838621684129892 + neb: 29 -1.5840877279384178 + neb: 30 -1.5840877373029338 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.110E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.130792 +H 0.000000 0.000000 1.418554 +H 0.000000 0.000000 -3.549346 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.028580 +H 0.000000 0.000000 1.316341 +H 0.000000 0.000000 -3.344921 + 3 +energy= -1.584088 +H 0.000000 0.000000 1.920649 +H 0.000000 0.000000 1.208542 +H 0.000000 0.000000 -3.129191 + 3 +energy= -1.584015 +H 0.000000 0.000000 1.794990 +H 0.000000 0.000000 1.091104 +H 0.000000 0.000000 -2.886093 + 3 +energy= -1.527377 +H 0.000000 0.000000 1.930962 +H 0.000000 0.000000 0.912255 +H 0.000000 0.000000 -2.843217 + 3 +energy= -1.451174 +H 0.000000 0.000000 2.047967 +H 0.000000 0.000000 0.783850 +H 0.000000 0.000000 -2.831817 + 3 +energy= -1.386985 +H 0.000000 0.000000 2.145947 +H 0.000000 0.000000 0.677540 +H 0.000000 0.000000 -2.823487 + 3 +energy= -1.333533 +H 0.000000 0.000000 2.234423 +H 0.000000 0.000000 0.581297 +H 0.000000 0.000000 -2.815721 + 3 +energy= -1.288458 +H 0.000000 0.000000 2.318237 +H 0.000000 0.000000 0.489430 +H 0.000000 0.000000 -2.807666 + 3 +energy= -1.250388 +H 0.000000 0.000000 2.399416 +H 0.000000 0.000000 0.399431 +H 0.000000 0.000000 -2.798847 + 3 +energy= -1.218412 +H 0.000000 0.000000 2.478692 +H 0.000000 0.000000 0.310202 +H 0.000000 0.000000 -2.788895 + 3 +energy= -1.191723 +H 0.000000 0.000000 2.556276 +H 0.000000 0.000000 0.221180 +H 0.000000 0.000000 -2.777456 + 3 +energy= -1.169566 +H 0.000000 0.000000 2.632138 +H 0.000000 0.000000 0.132020 +H 0.000000 0.000000 -2.764158 + 3 +energy= -1.151265 +H 0.000000 0.000000 2.706059 +H 0.000000 0.000000 0.042527 +H 0.000000 0.000000 -2.748587 + 3 +energy= -1.136243 +H 0.000000 0.000000 2.777618 +H 0.000000 0.000000 -0.047347 +H 0.000000 0.000000 -2.730272 + 3 +energy= -1.124009 +H 0.000000 0.000000 2.846176 +H 0.000000 0.000000 -0.137505 +H 0.000000 0.000000 -2.708671 + 3 +energy= -1.114263 +H 0.000000 0.000000 2.908284 +H 0.000000 0.000000 -0.228443 +H 0.000000 0.000000 -2.679842 + 3 +energy= -1.106508 +H 0.000000 0.000000 2.966422 +H 0.000000 0.000000 -0.318328 +H 0.000000 0.000000 -2.648094 + 3 +energy= -1.100703 +H 0.000000 0.000000 3.015304 +H 0.000000 0.000000 -0.406860 +H 0.000000 0.000000 -2.608445 + 3 +energy= -1.096697 +H 0.000000 0.000000 3.055654 +H 0.000000 0.000000 -0.493150 +H 0.000000 0.000000 -2.562503 + 3 +energy= -1.095661 +H 0.000000 0.000000 3.074141 +H 0.000000 0.000000 -0.573139 +H 0.000000 0.000000 -2.501001 + 3 +energy= -1.300975 +H 0.000000 0.000000 3.084019 +H 0.000000 0.000000 -0.653219 +H 0.000000 0.000000 -2.430800 + 3 +energy= -1.347230 +H 0.000000 0.000000 3.093927 +H 0.000000 0.000000 -0.745045 +H 0.000000 0.000000 -2.348882 + 3 +energy= -1.404841 +H 0.000000 0.000000 3.103430 +H 0.000000 0.000000 -0.846544 +H 0.000000 0.000000 -2.256886 + 3 +energy= -1.471897 +H 0.000000 0.000000 3.113697 +H 0.000000 0.000000 -0.957175 +H 0.000000 0.000000 -2.156521 + 3 +energy= -1.542273 +H 0.000000 0.000000 3.127410 +H 0.000000 0.000000 -1.081200 +H 0.000000 0.000000 -2.046210 + 3 +energy= -1.583862 +H 0.000000 0.000000 3.182538 +H 0.000000 0.000000 -1.242470 +H 0.000000 0.000000 -1.940068 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375663 +H 0.000000 0.000000 -1.331662 +H 0.000000 0.000000 -2.044000 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.563979 +H 0.000000 0.000000 -1.425863 +H 0.000000 0.000000 -2.138116 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 33 -1.410387 -1.151265 -1.584088 -1.095661 0.01706 0.00508 0.00000 0.00000 49.9 + ok ok + + it,converged= 33 F + neb: iteration # 34 + neb: using damped Verlet algorithm + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877384 1.99D-05 1.93D-05 50.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738359 + One-electron energy = -3.406193148724 + Two-electron energy = 0.879446140097 + Nuclear repulsion energy = 0.942659270268 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956916D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006363D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246232 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.922620008090 0.000000000000 0.000000000000 + 0.000000000000 68.922620008090 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.707295 0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725646 -45.637334 68.387488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.026616 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.680680 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.707295 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877383590792 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877407 1.38D-05 1.18D-05 50.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740708 + One-electron energy = -3.430782742901 + Two-electron energy = 0.891712878497 + Nuclear repulsion energy = 0.954982123697 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902141D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962596D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.314165181394 0.000000000000 0.000000000000 + 0.000000000000 61.314165181394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.320987 -0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725644 -40.604409 60.838107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.833463 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.487525 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.320988 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407076261 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877706 5.19D-05 4.70D-05 50.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087770585 + One-electron energy = -3.460428047700 + Two-electron energy = 0.906440505539 + Nuclear repulsion energy = 0.969899771577 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.970321D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246399 1 H s 2 -1.246400 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.773907374035 0.000000000000 0.000000000000 + 0.000000000000 53.773907374035 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.913310 0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725705 -35.616816 53.356394 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.629501 0.000000 0.000000 -0.000133 + 2 H 0.000000 0.000000 2.283815 0.000000 0.000000 0.000133 + 3 H 0.000000 0.000000 -5.913316 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840877705849783 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840153129 7.36D-05 6.40D-05 50.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584015312927 + One-electron energy = -3.509123955075 + Two-electron energy = 0.927216529868 + Nuclear repulsion energy = 0.997892112280 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5938 + 2 -0.0798 + 3 0.7098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.937896D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544970 1 H s 2 0.544970 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981091D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.098434D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256972 1 H s 2 -1.256976 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.858713567691 0.000000000000 0.000000000000 + 0.000000000000 45.858713567691 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.453898 -0.000000 + + 2 2 0 0 -2.018731 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018731 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730062 -30.394809 45.502655 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.392040 0.000000 0.000000 -0.009266 + 2 H 0.000000 0.000000 2.061888 0.000000 0.000000 0.009265 + 3 H 0.000000 0.000000 -5.453928 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5840153129272729 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5273766597 1.43D-06 1.35D-06 50.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.527376659705 + One-electron energy = -3.172493990425 + Two-electron energy = 0.873908002583 + Nuclear repulsion energy = 0.771209328137 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4786 + 2 -0.0802 + 3 0.4454 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.785778D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.580153 1 H s 2 0.580153 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022698D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.454450D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985833 1 H s 2 -0.985847 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.508439009577 0.000000000000 0.000000000000 + 0.000000000000 45.508439009577 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.372794 0.000000 + + 2 2 0 0 -2.050179 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050179 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.562904 -29.517474 45.155100 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.648991 0.000000 0.000000 0.151999 + 2 H 0.000000 0.000000 1.723913 0.000000 0.000000 -0.152000 + 3 H 0.000000 0.000000 -5.372904 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5273766597053013 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4511739780 2.18D-06 1.75D-06 50.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.451173977969 + One-electron energy = -2.961632578113 + Two-electron energy = 0.837045178523 + Nuclear repulsion energy = 0.673413421621 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4099 + 2 -0.0805 + 3 0.3142 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.098892D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.607285 1 H s 2 0.607285 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047759D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.141797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.880949 1 H s 2 -0.880978 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.167312613824 0.000000000000 0.000000000000 + 0.000000000000 46.167312613824 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000076 5.351108 0.000000 + + 2 2 0 0 -2.060734 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060734 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.457532 -29.286330 45.808858 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.870098 0.000000 0.000000 0.169495 + 2 H 0.000000 0.000000 1.481263 0.000000 0.000000 -0.169496 + 3 H 0.000000 0.000000 -5.351361 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4511739779694894 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3869851723 2.79D-06 2.23D-06 50.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.386985172342 + One-electron energy = -2.817698920918 + Two-electron energy = 0.812703510204 + Nuclear repulsion energy = 0.618010238372 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3622 + 2 -0.0806 + 3 0.2349 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.622050D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.627788 1 H s 2 0.627789 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.061107D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.348990D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.826798 1 H s 2 -0.826851 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.917525527916 0.000000000000 0.000000000000 + 0.000000000000 46.917525527916 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000119 5.335118 -0.000000 + + 2 2 0 0 -2.059605 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059605 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400771 -29.117964 46.553246 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.055254 0.000000 0.000000 0.160771 + 2 H 0.000000 0.000000 1.280365 0.000000 0.000000 -0.160770 + 3 H 0.000000 0.000000 -5.335619 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3869851723415016 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3335334727 5.56D-06 5.49D-06 50.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.333533472689 + One-electron energy = -2.710009034193 + Two-electron energy = 0.795807268925 + Nuclear repulsion energy = 0.580668292580 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3252 + 2 -0.0807 + 3 0.1804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.252415D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.644066 1 H s 2 0.644070 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066623D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.804133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.793138 1 H s 2 -0.793231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.718703654693 0.000000000000 0.000000000000 + 0.000000000000 47.718703654693 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000173 5.320027 -0.000000 + + 2 2 0 0 -2.052391 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052391 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377080 -28.961427 47.348204 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.222450 0.000000 0.000000 0.144691 + 2 H 0.000000 0.000000 1.098493 0.000000 0.000000 -0.144688 + 3 H 0.000000 0.000000 -5.320943 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3335334726885433 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2884582878 4.47D-06 4.46D-06 50.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288458287807 + One-electron energy = -2.625357174150 + Two-electron energy = 0.783808684319 + Nuclear repulsion energy = 0.553090202024 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2949 + 2 -0.0807 + 3 0.1401 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.949378D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657374 1 H s 2 0.657386 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066084D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.401119D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.770016 1 H s 2 -0.770169 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.574955779125 0.000000000000 0.000000000000 + 0.000000000000 48.574955779125 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000220 5.304115 -0.000000 + + 2 2 0 0 -2.041878 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041878 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378452 -28.799564 48.197808 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380834 0.000000 0.000000 0.126658 + 2 H 0.000000 0.000000 0.924888 0.000000 0.000000 -0.126650 + 3 H 0.000000 0.000000 -5.305722 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2884582878066957 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2503884752 5.67D-06 5.55D-06 50.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.250388475185 + One-electron energy = -2.557653713919 + Two-electron energy = 0.775419090718 + Nuclear repulsion energy = 0.531846148016 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2695 + 2 -0.0806 + 3 0.1092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.695383D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668307 1 H s 2 0.668333 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.060389D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999894 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.091705D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.753326 1 H s 2 -0.753573 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.487424492425 0.000000000000 0.000000000000 + 0.000000000000 49.487424492425 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000270 5.286313 0.000000 + + 2 2 0 0 -2.029789 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029789 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400114 -28.622984 49.103192 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.534241 0.000000 0.000000 0.108819 + 2 H 0.000000 0.000000 0.754815 0.000000 0.000000 -0.108804 + 3 H 0.000000 0.000000 -5.289055 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2503884751851080 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2184118549 1.23D-06 9.55D-07 50.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.218411854933 + One-electron energy = -2.503543271654 + Two-electron energy = 0.769890120135 + Nuclear repulsion energy = 0.515241296586 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2481 + 2 -0.0805 + 3 0.0850 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.481189D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677197 1 H s 2 0.677251 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050030D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999826 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.495986D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740992 1 H s 2 -0.741382 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.451201164775 0.000000000000 0.000000000000 + 0.000000000000 50.451201164775 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000287 5.265660 0.000000 + + 2 2 0 0 -2.017358 -0.649417 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017358 -0.649417 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437589 -28.424689 50.059486 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.684051 0.000000 0.000000 0.092288 + 2 H 0.000000 0.000000 0.586198 0.000000 0.000000 -0.092260 + 3 H 0.000000 0.000000 -5.270249 0.000000 0.000000 -0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2184118549329148 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1917229530 1.89D-06 1.51D-06 50.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.191722953011 + One-electron energy = -2.460756532281 + Two-electron energy = 0.766728818243 + Nuclear repulsion energy = 0.502304761027 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2300 + 2 -0.0804 + 3 0.0658 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.300483D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684299 1 H s 2 0.684393 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035374D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999720 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.579566D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731762 1 H s 2 -0.732381 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.457692611376 0.000000000000 0.000000000000 + 0.000000000000 51.457692611376 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000297 5.241068 -0.000000 + + 2 2 0 0 -2.005460 -0.649351 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.005460 -0.649351 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.486615 -28.198248 51.058162 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.830664 0.000000 0.000000 0.077600 + 2 H 0.000000 0.000000 0.417969 0.000000 0.000000 -0.077551 + 3 H 0.000000 0.000000 -5.248633 0.000000 0.000000 -0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1917229530114963 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1695658454 2.59D-06 2.15D-06 50.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.169565845423 + One-electron energy = -2.427607192910 + Two-electron energy = 0.765601934991 + Nuclear repulsion energy = 0.492439412496 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2148 + 2 -0.0802 + 3 0.0505 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.148359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689836 1 H s 2 0.689995 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016384D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999551 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.050826D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724800 1 H s 2 -0.725775 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.495718828162 0.000000000000 0.000000000000 + 0.000000000000 52.495718828162 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000274 5.211170 0.000000 + + 2 2 0 0 -1.994667 -0.649249 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.994667 -0.649249 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.542674 -27.937300 52.088129 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.974023 0.000000 0.000000 0.064890 + 2 H 0.000000 0.000000 0.249481 0.000000 0.000000 -0.064804 + 3 H 0.000000 0.000000 -5.223503 0.000000 0.000000 -0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1695658454227378 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1512653052 3.40D-06 2.95D-06 50.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.151265305226 + One-electron energy = -2.402848959365 + Two-electron energy = 0.766301254114 + Nuclear repulsion energy = 0.485282400025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2021 + 2 -0.0799 + 3 0.0383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.021004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694006 1 H s 2 0.694270 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992559D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999283 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.827154D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719491 1 H s 2 -0.721023 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.550744658032 0.000000000000 0.000000000000 + 0.000000000000 53.550744658032 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000212 5.174124 0.000000 + + 2 2 0 0 -1.985307 -0.649094 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.985307 -0.649094 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.601763 -27.635436 53.134964 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.113713 0.000000 0.000000 0.054060 + 2 H 0.000000 0.000000 0.080365 0.000000 0.000000 -0.053914 + 3 H 0.000000 0.000000 -5.194078 0.000000 0.000000 -0.000145 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1512653052262078 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1362429017 4.49D-06 4.07D-06 50.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.136242901709 + One-electron energy = -2.385613489994 + Two-electron energy = 0.768733953598 + Nuclear repulsion energy = 0.480636634687 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1916 + 2 -0.0796 + 3 0.0285 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.915566D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696975 1 H s 2 0.697408 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962720D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998856 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.851251D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715347 1 H s 2 -0.717752 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.603435207601 0.000000000000 0.000000000000 + 0.000000000000 54.603435207601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000132 5.127313 0.000000 + + 2 2 0 0 -1.977535 -0.648863 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.977535 -0.648863 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.660703 -27.286369 54.179481 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.248940 0.000000 0.000000 0.044930 + 2 H 0.000000 0.000000 -0.089472 0.000000 0.000000 -0.044685 + 3 H 0.000000 0.000000 -5.159468 0.000000 0.000000 -0.000245 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1362429017088338 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1240086908 6.13D-06 5.78D-06 50.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.124008690803 + One-electron energy = -2.375367225838 + Two-electron energy = 0.772925283503 + Nuclear repulsion energy = 0.478433251532 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1830 + 2 -0.0792 + 3 0.0209 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.830067D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698854 1 H s 2 0.699566 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.924827D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998165 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.085805D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715727 2 H s 1 0.711939 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.628186246235 0.000000000000 0.000000000000 + 0.000000000000 55.628186246235 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000104 5.066836 0.000000 + + 2 2 0 0 -1.971381 -0.648523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971381 -0.648523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.717456 -26.884504 55.196275 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.378494 0.000000 0.000000 0.037318 + 2 H 0.000000 0.000000 -0.259847 0.000000 0.000000 -0.036904 + 3 H 0.000000 0.000000 -5.118648 0.000000 0.000000 -0.000414 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1240086908034130 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1142626850 8.81D-06 8.62D-06 50.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.114262684980 + One-electron energy = -2.373072682732 + Two-electron energy = 0.779542399444 + Nuclear repulsion energy = 0.479267598308 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1765 + 2 -0.0788 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.764656D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699614 1 H s 2 0.700809 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.875097D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996981 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.523848D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714900 2 H s 1 0.708809 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.475162989706 0.000000000000 0.000000000000 + 0.000000000000 56.475162989706 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000358 4.979128 0.000000 + + 2 2 0 0 -1.966898 -0.648010 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966898 -0.648010 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.771082 -26.363819 56.036676 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.495863 0.000000 0.000000 0.031124 + 2 H 0.000000 0.000000 -0.431694 0.000000 0.000000 -0.030398 + 3 H 0.000000 0.000000 -5.064169 0.000000 0.000000 -0.000726 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1142626849799528 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1065079962 1.26D-05 1.26D-05 50.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106507996205 + One-electron energy = -2.377184462338 + Two-electron energy = 0.788186273700 + Nuclear repulsion energy = 0.482490192432 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1718 + 2 -0.0781 + 3 0.0115 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.718133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699182 1 H s 2 0.701215 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.810617D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994972 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.152664D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715242 2 H s 1 0.705432 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.272480793094 0.000000000000 0.000000000000 + 0.000000000000 57.272480793094 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001277 4.864082 -0.000000 + + 2 2 0 0 -1.963965 -0.647288 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963965 -0.647288 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.822657 -25.822903 56.827803 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605728 0.000000 0.000000 0.026087 + 2 H 0.000000 0.000000 -0.601554 0.000000 0.000000 -0.024784 + 3 H 0.000000 0.000000 -5.004174 0.000000 0.000000 -0.001303 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1065079962053801 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1007029346 1.97D-05 1.80D-05 50.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100702934550 + One-electron energy = -2.389897061108 + Two-electron energy = 0.800103194660 + Nuclear repulsion energy = 0.489090931898 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1695 + 2 -0.0773 + 3 0.0103 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.695353D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700617 2 H s 1 0.696976 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.727733D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991244 3 H s 1 -0.151686 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.029380D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717122 2 H s 1 0.700905 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.805804170522 0.000000000000 0.000000000000 + 0.000000000000 57.805804170522 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003871 4.691267 0.000000 + + 2 2 0 0 -1.962822 -0.646267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962822 -0.646267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.873383 -25.200018 57.356986 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.698102 0.000000 0.000000 0.022137 + 2 H 0.000000 0.000000 -0.768854 0.000000 0.000000 -0.019652 + 3 H 0.000000 0.000000 -4.929248 0.000000 0.000000 -0.002485 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.1007029345503641 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0966970750 4.60D-05 3.81D-05 50.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096697074960 + One-electron energy = -2.411818211030 + Two-electron energy = 0.816095460993 + Nuclear repulsion energy = 0.499025675078 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1704 + 2 -0.0763 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698660 2 H s 1 0.691559 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.630856D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983634 3 H s 1 -0.202453 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.254182D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721187 2 H s 1 0.693388 1 H s + 3 0.178286 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.111940391143 0.000000000000 0.000000000000 + 0.000000000000 58.111940391143 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009935 4.417025 0.000000 + + 2 2 0 0 -1.963955 -0.644914 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963955 -0.644914 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.924292 -24.596571 57.660745 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.774351 0.000000 0.000000 0.018997 + 2 H 0.000000 0.000000 -0.931920 0.000000 0.000000 -0.013847 + 3 H 0.000000 0.000000 -4.842431 0.000000 0.000000 -0.005150 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0966970749595153 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0956610473 2.72D-06 1.93D-06 50.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095661047253 + One-electron energy = -2.452236733799 + Two-electron energy = 0.842081311323 + Nuclear repulsion energy = 0.514494375222 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1795 + 2 -0.0756 + 3 0.0238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.795057D-01 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.693371 2 H s 1 0.674245 1 H s + 3 0.170306 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.559351D-02 + MO Center= 0.0D+00, 0.0D+00, -2.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.959858 3 H s 1 -0.302083 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.375095D-02 + MO Center= 0.0D+00, 0.0D+00, 9.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.730118 2 H s 1 0.673913 1 H s + 3 0.260702 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.705957222592 0.000000000000 0.000000000000 + 0.000000000000 57.705957222592 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.09 0.09 + 2 H 1 -0.00 -0.00 + 3 H 1 0.91 0.91 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.022445 3.778692 -0.000000 + + 2 2 0 0 -1.971059 -0.643343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971059 -0.643343 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.951533 -24.153650 57.257914 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.809286 0.000000 0.000000 0.016564 + 2 H 0.000000 0.000000 -1.083076 0.000000 0.000000 -0.002459 + 3 H 0.000000 0.000000 -4.726209 0.000000 0.000000 -0.014105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0956610472533335 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3009753760 8.18D-07 8.14D-07 50.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.300975376002 + One-electron energy = -2.598265553571 + Two-electron energy = 0.762044057381 + Nuclear repulsion energy = 0.535246120188 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3033 + 2 -0.0803 + 3 0.1508 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.032830D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.653746 2 H s 3 0.653744 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.032365D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999990 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.507847D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.776111 2 H s 3 -0.776090 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.032308523603 0.000000000000 0.000000000000 + 0.000000000000 57.032308523603 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000032 -5.827696 -0.000000 + + 2 2 0 0 -2.045174 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045174 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375829 -34.614379 56.589496 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.827954 0.000000 0.000000 0.000003 + 2 H 0.000000 0.000000 -1.234405 0.000000 0.000000 0.132028 + 3 H 0.000000 0.000000 -4.593549 0.000000 0.000000 -0.132031 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.3009753760016627 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3472304898 6.36D-07 4.35D-07 50.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.347230489822 + One-electron energy = -2.687765150026 + Two-electron energy = 0.775521764526 + Nuclear repulsion energy = 0.565012895677 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3346 + 2 -0.0803 + 3 0.1935 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.345571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.639964 2 H s 3 0.639963 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.031306D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.935434D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.801074 2 H s 3 -0.801062 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.305525643186 0.000000000000 0.000000000000 + 0.000000000000 56.305525643186 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000024 -5.846534 0.000000 + + 2 2 0 0 -2.054759 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054759 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380931 -34.833016 55.868356 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.846677 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.407932 0.000000 0.000000 0.149415 + 3 H 0.000000 0.000000 -4.438745 0.000000 0.000000 -0.149417 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3472304898224823 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4048406574 8.43D-07 6.47D-07 50.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.404840657448 + One-electron energy = -2.807964054861 + Two-electron energy = 0.795220782165 + Nuclear repulsion energy = 0.607902615248 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3750 + 2 -0.0803 + 3 0.2551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.749845D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622217 2 H s 3 0.622217 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.025512D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.551216D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.840056 2 H s 3 -0.840049 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.573947884793 0.000000000000 0.000000000000 + 0.000000000000 55.573947884793 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.864562 -0.000000 + + 2 2 0 0 -2.060741 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060741 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.413837 -35.043378 55.142458 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.864635 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.599736 0.000000 0.000000 0.164562 + 3 H 0.000000 0.000000 -4.264899 0.000000 0.000000 -0.164563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4048406574479109 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 50.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 50.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4718972001 1.53D-06 1.28D-06 50.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.471897200054 + One-electron energy = -2.966247100912 + Two-electron energy = 0.822728621367 + Nuclear repulsion energy = 0.671621279491 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4267 + 2 -0.0801 + 3 0.3445 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.266770D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600330 2 H s 3 0.600330 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013514D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.444511D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.903408 2 H s 3 -0.903404 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.927666309197 0.000000000000 0.000000000000 + 0.000000000000 54.927666309197 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.884002 -0.000000 + + 2 2 0 0 -2.059261 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059261 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.481928 -35.271357 54.501194 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.884036 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.808800 0.000000 0.000000 0.168764 + 3 H 0.000000 0.000000 -4.075236 0.000000 0.000000 -0.168765 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4718972000542074 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5422725184 8.73D-05 7.85D-05 51.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.542272518381 + One-electron energy = -3.178678035357 + Two-electron energy = 0.860020655296 + Nuclear repulsion energy = 0.776384861679 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4957 + 2 -0.0799 + 3 0.4811 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.956965D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574044 2 H s 3 0.574044 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994166D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.810550D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.017794 2 H s 3 -1.017793 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.477000741066 0.000000000000 0.000000000000 + 0.000000000000 54.477000741066 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -5.909936 0.000000 + + 2 2 0 0 -2.046087 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046087 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.590116 -35.577007 54.054028 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.909950 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.043172 0.000000 0.000000 0.140988 + 3 H 0.000000 0.000000 -3.866777 0.000000 0.000000 -0.140988 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5422725183814299 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838621675 4.87D-05 4.81D-05 51.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583862167483 + One-electron energy = -3.470670301861 + Two-electron energy = 0.905347945699 + Nuclear repulsion energy = 0.981460188680 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5965 + 2 -0.0797 + 3 0.7169 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.965014D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544304 2 H s 3 0.544304 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.966893D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.168605D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.265246 2 H s 3 -1.265245 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.554863802769 0.000000000000 0.000000000000 + 0.000000000000 55.554863802769 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.014123 -0.000000 + + 2 2 0 0 -2.017952 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017952 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733446 -36.819250 55.123522 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.014128 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.347929 0.000000 0.000000 -0.016563 + 3 H 0.000000 0.000000 -3.666199 0.000000 0.000000 0.016563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5838621674827045 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877279 6.97D-05 6.90D-05 51.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087727939 + One-electron energy = -3.426770741755 + Two-electron energy = 0.889753665590 + Nuclear repulsion energy = 0.952929348225 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901720D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545870 2 H s 3 0.545870 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961659D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005279D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246105 2 H s 3 -1.246105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.429755041233 0.000000000000 0.000000000000 + 0.000000000000 62.429755041233 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.379080 0.000000 + + 2 2 0 0 -2.019770 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019770 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725592 -41.342195 61.945035 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379081 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516478 0.000000 0.000000 0.000117 + 3 H 0.000000 0.000000 -3.862603 0.000000 0.000000 -0.000117 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840877279390408 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877373 3.53D-05 3.52D-05 51.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737303 + One-electron energy = -3.404524164598 + Two-electron energy = 0.878619763349 + Nuclear repulsion energy = 0.941816663946 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902080D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545861 2 H s 3 0.545861 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956560D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006201D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246213 2 H s 3 -1.246213 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.484559609537 0.000000000000 0.000000000000 + 0.000000000000 69.484559609537 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.734946 -0.000000 + + 2 2 0 0 -2.019759 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019759 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725638 -46.009026 68.945064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.734946 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.694491 0.000000 0.000000 0.000026 + 3 H 0.000000 0.000000 -4.040455 0.000000 0.000000 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877373029842 + neb: imax,Gmax= 192 1.7056215266049203E-002 + + neb: Path Energy # 34 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877383590792 + neb: 3 -1.5840877407076261 + neb: 4 -1.5840877705849783 + neb: 5 -1.5840153129272729 + neb: 6 -1.5273766597053013 + neb: 7 -1.4511739779694894 + neb: 8 -1.3869851723415016 + neb: 9 -1.3335334726885433 + neb: 10 -1.2884582878066957 + neb: 11 -1.2503884751851080 + neb: 12 -1.2184118549329148 + neb: 13 -1.1917229530114963 + neb: 14 -1.1695658454227378 + neb: 15 -1.1512653052262078 + neb: 16 -1.1362429017088338 + neb: 17 -1.1240086908034130 + neb: 18 -1.1142626849799528 + neb: 19 -1.1065079962053801 + neb: 20 -1.1007029345503641 + neb: 21 -1.0966970749595153 + neb: 22 -1.0956610472533335 + neb: 23 -1.3009753760016627 + neb: 24 -1.3472304898224823 + neb: 25 -1.4048406574479109 + neb: 26 -1.4718972000542074 + neb: 27 -1.5422725183814299 + neb: 28 -1.5838621674827045 + neb: 29 -1.5840877279390408 + neb: 30 -1.5840877373029842 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.110E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.130792 +H 0.000000 0.000000 1.418554 +H 0.000000 0.000000 -3.549346 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.028580 +H 0.000000 0.000000 1.316341 +H 0.000000 0.000000 -3.344921 + 3 +energy= -1.584088 +H 0.000000 0.000000 1.920649 +H 0.000000 0.000000 1.208542 +H 0.000000 0.000000 -3.129191 + 3 +energy= -1.584015 +H 0.000000 0.000000 1.794990 +H 0.000000 0.000000 1.091104 +H 0.000000 0.000000 -2.886093 + 3 +energy= -1.527377 +H 0.000000 0.000000 1.930962 +H 0.000000 0.000000 0.912255 +H 0.000000 0.000000 -2.843217 + 3 +energy= -1.451174 +H 0.000000 0.000000 2.047967 +H 0.000000 0.000000 0.783850 +H 0.000000 0.000000 -2.831817 + 3 +energy= -1.386985 +H 0.000000 0.000000 2.145947 +H 0.000000 0.000000 0.677540 +H 0.000000 0.000000 -2.823487 + 3 +energy= -1.333533 +H 0.000000 0.000000 2.234423 +H 0.000000 0.000000 0.581297 +H 0.000000 0.000000 -2.815721 + 3 +energy= -1.288458 +H 0.000000 0.000000 2.318236 +H 0.000000 0.000000 0.489430 +H 0.000000 0.000000 -2.807666 + 3 +energy= -1.250388 +H 0.000000 0.000000 2.399416 +H 0.000000 0.000000 0.399430 +H 0.000000 0.000000 -2.798846 + 3 +energy= -1.218412 +H 0.000000 0.000000 2.478692 +H 0.000000 0.000000 0.310202 +H 0.000000 0.000000 -2.788894 + 3 +energy= -1.191723 +H 0.000000 0.000000 2.556276 +H 0.000000 0.000000 0.221180 +H 0.000000 0.000000 -2.777456 + 3 +energy= -1.169566 +H 0.000000 0.000000 2.632138 +H 0.000000 0.000000 0.132019 +H 0.000000 0.000000 -2.764158 + 3 +energy= -1.151265 +H 0.000000 0.000000 2.706059 +H 0.000000 0.000000 0.042527 +H 0.000000 0.000000 -2.748586 + 3 +energy= -1.136243 +H 0.000000 0.000000 2.777618 +H 0.000000 0.000000 -0.047347 +H 0.000000 0.000000 -2.730272 + 3 +energy= -1.124009 +H 0.000000 0.000000 2.846175 +H 0.000000 0.000000 -0.137505 +H 0.000000 0.000000 -2.708671 + 3 +energy= -1.114263 +H 0.000000 0.000000 2.908284 +H 0.000000 0.000000 -0.228443 +H 0.000000 0.000000 -2.679842 + 3 +energy= -1.106508 +H 0.000000 0.000000 2.966422 +H 0.000000 0.000000 -0.318328 +H 0.000000 0.000000 -2.648094 + 3 +energy= -1.100703 +H 0.000000 0.000000 3.015304 +H 0.000000 0.000000 -0.406860 +H 0.000000 0.000000 -2.608445 + 3 +energy= -1.096697 +H 0.000000 0.000000 3.055654 +H 0.000000 0.000000 -0.493150 +H 0.000000 0.000000 -2.562503 + 3 +energy= -1.095661 +H 0.000000 0.000000 3.074141 +H 0.000000 0.000000 -0.573139 +H 0.000000 0.000000 -2.501001 + 3 +energy= -1.300975 +H 0.000000 0.000000 3.084019 +H 0.000000 0.000000 -0.653219 +H 0.000000 0.000000 -2.430800 + 3 +energy= -1.347230 +H 0.000000 0.000000 3.093927 +H 0.000000 0.000000 -0.745045 +H 0.000000 0.000000 -2.348882 + 3 +energy= -1.404841 +H 0.000000 0.000000 3.103430 +H 0.000000 0.000000 -0.846544 +H 0.000000 0.000000 -2.256886 + 3 +energy= -1.471897 +H 0.000000 0.000000 3.113697 +H 0.000000 0.000000 -0.957175 +H 0.000000 0.000000 -2.156521 + 3 +energy= -1.542273 +H 0.000000 0.000000 3.127410 +H 0.000000 0.000000 -1.081200 +H 0.000000 0.000000 -2.046210 + 3 +energy= -1.583862 +H 0.000000 0.000000 3.182538 +H 0.000000 0.000000 -1.242470 +H 0.000000 0.000000 -1.940068 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375663 +H 0.000000 0.000000 -1.331662 +H 0.000000 0.000000 -2.044000 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.563979 +H 0.000000 0.000000 -1.425863 +H 0.000000 0.000000 -2.138116 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 34 -1.410387 -1.151265 -1.584088 -1.095661 0.01706 0.00508 0.00000 0.00000 51.1 + ok ok + + it,converged= 34 F + neb: iteration # 35 + neb: using damped Verlet algorithm + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877384 1.99D-05 1.93D-05 51.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738359 + One-electron energy = -3.406193149703 + Two-electron energy = 0.879446140343 + Nuclear repulsion energy = 0.942659271001 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956916D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006363D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246232 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.922619913448 0.000000000000 0.000000000000 + 0.000000000000 68.922619913448 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.707295 0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725646 -45.637334 68.387488 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.026616 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.680680 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.707295 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877383590886 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877407 1.38D-05 1.18D-05 51.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740708 + One-electron energy = -3.430782745491 + Two-electron energy = 0.891712879708 + Nuclear repulsion energy = 0.954982125075 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902141D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962596D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246231 1 H s 2 -1.246231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.314164514161 0.000000000000 0.000000000000 + 0.000000000000 61.314164514161 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.320987 -0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725644 -40.604409 60.838106 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.833463 0.000000 0.000000 0.000010 + 2 H 0.000000 0.000000 2.487525 0.000000 0.000000 -0.000010 + 3 H 0.000000 0.000000 -6.320988 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407075746 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877706 5.19D-05 4.70D-05 51.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087770585 + One-electron energy = -3.460428053276 + Two-electron energy = 0.906440508654 + Nuclear repulsion energy = 0.969899774036 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545846 1 H s 2 0.545846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.970321D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246399 1 H s 2 -1.246400 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.773905863069 0.000000000000 0.000000000000 + 0.000000000000 53.773905863069 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.913310 0.000000 + + 2 2 0 0 -2.019742 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019742 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725705 -35.616815 53.356392 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.629501 0.000000 0.000000 -0.000133 + 2 H 0.000000 0.000000 2.283815 0.000000 0.000000 0.000133 + 3 H 0.000000 0.000000 -5.913316 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840877705853860 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840153104 7.36D-05 6.40D-05 51.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584015310360 + One-electron energy = -3.509124128643 + Two-electron energy = 0.927216553723 + Nuclear repulsion energy = 0.997892264560 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5938 + 2 -0.0798 + 3 0.7098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.937896D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544970 1 H s 2 0.544970 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981091D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.098436D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.256972 1 H s 2 -1.256976 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.858714507784 0.000000000000 0.000000000000 + 0.000000000000 45.858714507784 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.453898 -0.000000 + + 2 2 0 0 -2.018731 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018731 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730062 -30.394810 45.502656 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.392040 0.000000 0.000000 -0.009266 + 2 H 0.000000 0.000000 2.061888 0.000000 0.000000 0.009265 + 3 H 0.000000 0.000000 -5.453928 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5840153103602523 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5273767007 1.43D-06 1.35D-06 51.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.527376700679 + One-electron energy = -3.172494148212 + Two-electron energy = 0.873908037163 + Nuclear repulsion energy = 0.771209410369 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4786 + 2 -0.0802 + 3 0.4454 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.785778D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.580153 1 H s 2 0.580153 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022698D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.454451D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.985834 1 H s 2 -0.985847 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 45.508434944211 0.000000000000 0.000000000000 + 0.000000000000 45.508434944211 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.372794 0.000000 + + 2 2 0 0 -2.050179 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050179 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.562904 -29.517472 45.155096 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.648990 0.000000 0.000000 0.151999 + 2 H 0.000000 0.000000 1.723913 0.000000 0.000000 -0.152000 + 3 H 0.000000 0.000000 -5.372903 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5273767006794940 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4511740042 2.18D-06 1.75D-06 51.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.451174004228 + One-electron energy = -2.961632663760 + Two-electron energy = 0.837045200593 + Nuclear repulsion energy = 0.673413458939 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4099 + 2 -0.0805 + 3 0.3142 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.098892D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.607285 1 H s 2 0.607285 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047759D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.141798D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.880949 1 H s 2 -0.880978 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.167308691235 0.000000000000 0.000000000000 + 0.000000000000 46.167308691235 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000076 5.351107 0.000000 + + 2 2 0 0 -2.060734 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060734 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.457532 -29.286328 45.808854 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.870098 0.000000 0.000000 0.169495 + 2 H 0.000000 0.000000 1.481263 0.000000 0.000000 -0.169496 + 3 H 0.000000 0.000000 -5.351360 0.000000 0.000000 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4511740042277381 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3869851865 2.79D-06 2.23D-06 51.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.386985186489 + One-electron energy = -2.817698973122 + Two-electron energy = 0.812703526209 + Nuclear repulsion energy = 0.618010260424 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3622 + 2 -0.0806 + 3 0.2349 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.622050D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.627788 1 H s 2 0.627789 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.061107D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.348990D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.826798 1 H s 2 -0.826851 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 46.917521780104 0.000000000000 0.000000000000 + 0.000000000000 46.917521780104 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000119 5.335118 -0.000000 + + 2 2 0 0 -2.059605 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059605 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400771 -29.117961 46.553243 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.055254 0.000000 0.000000 0.160771 + 2 H 0.000000 0.000000 1.280365 0.000000 0.000000 -0.160770 + 3 H 0.000000 0.000000 -5.335619 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3869851864888068 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3335334810 5.56D-06 5.49D-06 51.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.333533480969 + One-electron energy = -2.710009072946 + Two-electron energy = 0.795807282595 + Nuclear repulsion energy = 0.580668309381 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3252 + 2 -0.0807 + 3 0.1804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.252415D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.644066 1 H s 2 0.644070 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066623D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999962 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.804133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.793138 1 H s 2 -0.793231 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.718700030547 0.000000000000 0.000000000000 + 0.000000000000 47.718700030547 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000173 5.320026 -0.000000 + + 2 2 0 0 -2.052391 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052391 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377080 -28.961425 47.348200 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.222450 0.000000 0.000000 0.144691 + 2 H 0.000000 0.000000 1.098493 0.000000 0.000000 -0.144688 + 3 H 0.000000 0.000000 -5.320943 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3335334809692621 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2884582937 4.47D-06 4.46D-06 51.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288458293654 + One-electron energy = -2.625357207914 + Two-electron energy = 0.783808697202 + Nuclear repulsion energy = 0.553090217058 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2949 + 2 -0.0807 + 3 0.1401 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.949379D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657374 1 H s 2 0.657386 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.066084D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.401119D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.770016 1 H s 2 -0.770169 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.574952235866 0.000000000000 0.000000000000 + 0.000000000000 48.574952235866 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000220 5.304115 -0.000000 + + 2 2 0 0 -2.041878 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041878 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378452 -28.799562 48.197804 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380834 0.000000 0.000000 0.126658 + 2 H 0.000000 0.000000 0.924888 0.000000 0.000000 -0.126650 + 3 H 0.000000 0.000000 -5.305722 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2884582936538900 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2503884800 5.67D-06 5.55D-06 51.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.250388480025 + One-electron energy = -2.557653745906 + Two-electron energy = 0.775419103386 + Nuclear repulsion energy = 0.531846162496 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2695 + 2 -0.0806 + 3 0.1092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.695383D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668307 1 H s 2 0.668333 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.060389D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999894 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.091706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.753326 1 H s 2 -0.753573 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.487421004880 0.000000000000 0.000000000000 + 0.000000000000 49.487421004880 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000270 5.286313 0.000000 + + 2 2 0 0 -2.029789 -0.649460 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029789 -0.649460 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.400114 -28.622981 49.103189 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.534241 0.000000 0.000000 0.108819 + 2 H 0.000000 0.000000 0.754814 0.000000 0.000000 -0.108804 + 3 H 0.000000 0.000000 -5.289055 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2503884800247993 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2184118593 1.23D-06 9.57D-07 51.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.218411859281 + One-electron energy = -2.503543303041 + Two-electron energy = 0.769890132804 + Nuclear repulsion energy = 0.515241310956 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2481 + 2 -0.0805 + 3 0.0850 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.481189D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677197 1 H s 2 0.677251 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050030D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999826 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.495987D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.740992 1 H s 2 -0.741382 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.451197717846 0.000000000000 0.000000000000 + 0.000000000000 50.451197717846 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000287 5.265659 0.000000 + + 2 2 0 0 -2.017358 -0.649417 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017358 -0.649417 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437589 -28.424687 50.059482 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.684051 0.000000 0.000000 0.092288 + 2 H 0.000000 0.000000 0.586197 0.000000 0.000000 -0.092260 + 3 H 0.000000 0.000000 -5.270249 0.000000 0.000000 -0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2184118592809270 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1917229571 1.89D-06 1.51D-06 51.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.191722957072 + One-electron energy = -2.460756563590 + Two-electron energy = 0.766728831026 + Nuclear repulsion energy = 0.502304775493 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2300 + 2 -0.0804 + 3 0.0658 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.300483D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684299 1 H s 2 0.684393 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035375D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999720 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.579567D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.731762 1 H s 2 -0.732381 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.457689193465 0.000000000000 0.000000000000 + 0.000000000000 51.457689193465 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000297 5.241068 -0.000000 + + 2 2 0 0 -2.005460 -0.649351 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.005460 -0.649351 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.486615 -28.198246 51.058159 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.830664 0.000000 0.000000 0.077600 + 2 H 0.000000 0.000000 0.417969 0.000000 0.000000 -0.077551 + 3 H 0.000000 0.000000 -5.248633 0.000000 0.000000 -0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1917229570716681 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1695658493 2.59D-06 2.15D-06 51.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.169565849312 + One-electron energy = -2.427607224483 + Two-electron energy = 0.765601947972 + Nuclear repulsion energy = 0.492439427198 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2148 + 2 -0.0802 + 3 0.0505 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.148360D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689836 1 H s 2 0.689995 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016384D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999551 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.050826D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724800 1 H s 2 -0.725775 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.495715424834 0.000000000000 0.000000000000 + 0.000000000000 52.495715424834 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000274 5.211170 0.000000 + + 2 2 0 0 -1.994667 -0.649249 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.994667 -0.649249 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.542674 -27.937298 52.088126 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.974022 0.000000 0.000000 0.064890 + 2 H 0.000000 0.000000 0.249481 0.000000 0.000000 -0.064804 + 3 H 0.000000 0.000000 -5.223503 0.000000 0.000000 -0.000086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1695658493120855 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1512653090 3.40D-06 2.95D-06 51.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.151265309031 + One-electron energy = -2.402848991485 + Two-electron energy = 0.766301267369 + Nuclear repulsion energy = 0.485282415084 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2021 + 2 -0.0799 + 3 0.0383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.021004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694006 1 H s 2 0.694270 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992559D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999283 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.827154D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719491 1 H s 2 -0.721023 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.550741250034 0.000000000000 0.000000000000 + 0.000000000000 53.550741250034 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000212 5.174124 0.000000 + + 2 2 0 0 -1.985307 -0.649094 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.985307 -0.649094 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.601763 -27.635434 53.134960 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.113713 0.000000 0.000000 0.054060 + 2 H 0.000000 0.000000 0.080365 0.000000 0.000000 -0.053914 + 3 H 0.000000 0.000000 -5.194078 0.000000 0.000000 -0.000145 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1512653090308285 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1362429055 4.50D-06 4.07D-06 51.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.136242905496 + One-electron energy = -2.385613522922 + Two-electron energy = 0.768733967206 + Nuclear repulsion energy = 0.480636650220 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1916 + 2 -0.0796 + 3 0.0285 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.915566D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696975 1 H s 2 0.697408 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962720D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998856 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.851251D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715347 1 H s 2 -0.717752 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.603431768231 0.000000000000 0.000000000000 + 0.000000000000 54.603431768231 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000132 5.127313 0.000000 + + 2 2 0 0 -1.977535 -0.648863 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.977535 -0.648863 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.660703 -27.286367 54.179477 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.248940 0.000000 0.000000 0.044930 + 2 H 0.000000 0.000000 -0.089472 0.000000 0.000000 -0.044685 + 3 H 0.000000 0.000000 -5.159468 0.000000 0.000000 -0.000245 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1362429054959164 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1240086947 6.13D-06 5.79D-06 51.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.124008694651 + One-electron energy = -2.375367259862 + Two-electron energy = 0.772925297543 + Nuclear repulsion energy = 0.478433267668 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1830 + 2 -0.0792 + 3 0.0209 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.830067D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698854 1 H s 2 0.699566 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.924827D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998165 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.085805D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715727 2 H s 1 0.711939 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.628182736987 0.000000000000 0.000000000000 + 0.000000000000 55.628182736987 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000104 5.066836 0.000000 + + 2 2 0 0 -1.971381 -0.648523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971381 -0.648523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.717456 -26.884502 55.196272 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.378494 0.000000 0.000000 0.037318 + 2 H 0.000000 0.000000 -0.259847 0.000000 0.000000 -0.036904 + 3 H 0.000000 0.000000 -5.118647 0.000000 0.000000 -0.000414 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1240086946510250 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1142626891 8.81D-06 8.63D-06 51.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.114262689051 + One-electron energy = -2.373072718534 + Two-electron energy = 0.779542414124 + Nuclear repulsion energy = 0.479267615358 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1765 + 2 -0.0788 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.764656D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699614 1 H s 2 0.700809 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.875097D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996981 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.523849D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714900 2 H s 1 0.708809 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.475159329740 0.000000000000 0.000000000000 + 0.000000000000 56.475159329740 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000358 4.979128 0.000000 + + 2 2 0 0 -1.966898 -0.648010 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966898 -0.648010 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.771082 -26.363817 56.036672 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.495863 0.000000 0.000000 0.031124 + 2 H 0.000000 0.000000 -0.431695 0.000000 0.000000 -0.030398 + 3 H 0.000000 0.000000 -5.064168 0.000000 0.000000 -0.000726 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1142626890509506 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1065080007 1.26D-05 1.26D-05 51.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106508000696 + One-electron energy = -2.377184500407 + Two-electron energy = 0.788186289102 + Nuclear repulsion energy = 0.482490210609 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1718 + 2 -0.0781 + 3 0.0115 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.718133D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699182 1 H s 2 0.701215 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.810617D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994972 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.152664D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715242 2 H s 1 0.705432 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.272476873469 0.000000000000 0.000000000000 + 0.000000000000 57.272476873469 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001277 4.864082 -0.000000 + + 2 2 0 0 -1.963965 -0.647288 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963965 -0.647288 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.822657 -25.822901 56.827799 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605727 0.000000 0.000000 0.026087 + 2 H 0.000000 0.000000 -0.601554 0.000000 0.000000 -0.024784 + 3 H 0.000000 0.000000 -5.004173 0.000000 0.000000 -0.001303 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1065080006958421 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 51.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 51.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1007029394 1.97D-05 1.80D-05 51.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100702939431 + One-electron energy = -2.389897101381 + Two-electron energy = 0.800103210772 + Nuclear repulsion energy = 0.489090951178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1695 + 2 -0.0773 + 3 0.0103 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.695353D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700617 2 H s 1 0.696976 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.727733D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991244 3 H s 1 -0.151686 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.029381D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717122 2 H s 1 0.700905 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.805799982234 0.000000000000 0.000000000000 + 0.000000000000 57.805799982234 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003871 4.691266 0.000000 + + 2 2 0 0 -1.962822 -0.646267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962822 -0.646267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.873383 -25.200016 57.356982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.698102 0.000000 0.000000 0.022137 + 2 H 0.000000 0.000000 -0.768854 0.000000 0.000000 -0.019652 + 3 H 0.000000 0.000000 -4.929248 0.000000 0.000000 -0.002485 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.1007029394313108 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0966970807 4.60D-05 3.82D-05 52.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096697080716 + One-electron energy = -2.411818253819 + Two-electron energy = 0.816095477591 + Nuclear repulsion energy = 0.499025695513 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1704 + 2 -0.0763 + 3 0.0125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698660 2 H s 1 0.691559 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.630856D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983634 3 H s 1 -0.202453 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.254182D-02 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721187 2 H s 1 0.693388 1 H s + 3 0.178286 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.111935759293 0.000000000000 0.000000000000 + 0.000000000000 58.111935759293 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009935 4.417024 0.000000 + + 2 2 0 0 -1.963955 -0.644914 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963955 -0.644914 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.924292 -24.596569 57.660740 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.774351 0.000000 0.000000 0.018997 + 2 H 0.000000 0.000000 -0.931920 0.000000 0.000000 -0.013847 + 3 H 0.000000 0.000000 -4.842431 0.000000 0.000000 -0.005150 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0966970807159688 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0956610549 2.73D-06 1.94D-06 52.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095661054921 + One-electron energy = -2.452236779418 + Two-electron energy = 0.842081327812 + Nuclear repulsion energy = 0.514494396685 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1795 + 2 -0.0756 + 3 0.0238 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.795057D-01 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.693371 2 H s 1 0.674245 1 H s + 3 0.170306 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.559351D-02 + MO Center= 0.0D+00, 0.0D+00, -2.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.959858 3 H s 1 -0.302083 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.375096D-02 + MO Center= 0.0D+00, 0.0D+00, 9.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.730118 2 H s 1 0.673913 1 H s + 3 0.260702 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.705951858983 0.000000000000 0.000000000000 + 0.000000000000 57.705951858983 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.09 0.09 + 2 H 1 -0.00 -0.00 + 3 H 1 0.91 0.91 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.022445 3.778692 -0.000000 + + 2 2 0 0 -1.971059 -0.643343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971059 -0.643343 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.951533 -24.153648 57.257909 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.809286 0.000000 0.000000 0.016564 + 2 H 0.000000 0.000000 -1.083076 0.000000 0.000000 -0.002459 + 3 H 0.000000 0.000000 -4.726209 0.000000 0.000000 -0.014105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0956610549209529 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3009753927 8.18D-07 8.14D-07 52.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.300975392737 + One-electron energy = -2.598265609690 + Two-electron energy = 0.762044074144 + Nuclear repulsion energy = 0.535246142809 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3033 + 2 -0.0803 + 3 0.1508 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.032830D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.653746 2 H s 3 0.653744 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.032365D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999990 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.507847D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.776111 2 H s 3 -0.776090 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.032303245989 0.000000000000 0.000000000000 + 0.000000000000 57.032303245989 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000032 -5.827696 -0.000000 + + 2 2 0 0 -2.045174 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045174 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375829 -34.614375 56.589490 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.827954 0.000000 0.000000 0.000003 + 2 H 0.000000 0.000000 -1.234405 0.000000 0.000000 0.132028 + 3 H 0.000000 0.000000 -4.593549 0.000000 0.000000 -0.132031 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.3009753927373811 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3472305059 6.36D-07 4.35D-07 52.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.347230505862 + One-electron energy = -2.687765205592 + Two-electron energy = 0.775521781263 + Nuclear repulsion energy = 0.565012918466 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3346 + 2 -0.0803 + 3 0.1935 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.345571D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.639964 2 H s 3 0.639963 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.031306D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.935434D-01 + MO Center= 0.0D+00, 0.0D+00, -1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.801074 2 H s 3 -0.801062 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.305520504151 0.000000000000 0.000000000000 + 0.000000000000 56.305520504151 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000024 -5.846534 0.000000 + + 2 2 0 0 -2.054759 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054759 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380931 -34.833013 55.868351 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.846676 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.407932 0.000000 0.000000 0.149415 + 3 H 0.000000 0.000000 -4.438745 0.000000 0.000000 -0.149417 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3472305058619893 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4048406727 8.43D-07 6.47D-07 52.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.404840672683 + One-electron energy = -2.807964110004 + Two-electron energy = 0.795220798643 + Nuclear repulsion energy = 0.607902638678 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3750 + 2 -0.0803 + 3 0.2551 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.749845D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622217 2 H s 3 0.622217 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.025512D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.551216D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.840056 2 H s 3 -0.840049 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.573943036215 0.000000000000 0.000000000000 + 0.000000000000 55.573943036215 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000017 -5.864562 -0.000000 + + 2 2 0 0 -2.060741 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060741 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.413837 -35.043375 55.142453 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.864635 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.599736 0.000000 0.000000 0.164562 + 3 H 0.000000 0.000000 -4.264899 0.000000 0.000000 -0.164563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4048406726834746 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4718972190 1.53D-06 1.28D-06 52.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.471897218962 + One-electron energy = -2.966247171229 + Two-electron energy = 0.822728640714 + Nuclear repulsion energy = 0.671621311553 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4267 + 2 -0.0801 + 3 0.3445 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.266770D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600330 2 H s 3 0.600330 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013514D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.444511D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.903408 2 H s 3 -0.903404 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.927661378958 0.000000000000 0.000000000000 + 0.000000000000 54.927661378958 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.884001 -0.000000 + + 2 2 0 0 -2.059261 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059261 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.481928 -35.271354 54.501190 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.884036 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.808800 0.000000 0.000000 0.168764 + 3 H 0.000000 0.000000 -4.075236 0.000000 0.000000 -0.168765 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4718972189617052 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5422725459 8.73D-05 7.85D-05 52.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.542272545937 + One-electron energy = -3.178678159639 + Two-electron energy = 0.860020683605 + Nuclear repulsion energy = 0.776384930097 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4957 + 2 -0.0799 + 3 0.4811 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.956965D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574044 2 H s 3 0.574044 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994166D-02 + MO Center= 0.0D+00, 0.0D+00, 3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.810551D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.017794 2 H s 3 -1.017793 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.476995771595 0.000000000000 0.000000000000 + 0.000000000000 54.476995771595 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -5.909936 0.000000 + + 2 2 0 0 -2.046087 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046087 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.590116 -35.577004 54.054023 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.909950 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.043172 0.000000 0.000000 0.140988 + 3 H 0.000000 0.000000 -3.866777 0.000000 0.000000 -0.140988 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5422725459371356 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838621661 4.87D-05 4.81D-05 52.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583862166087 + One-electron energy = -3.470670347371 + Two-electron energy = 0.905347949194 + Nuclear repulsion energy = 0.981460232090 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5965 + 2 -0.0797 + 3 0.7169 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.965014D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544304 2 H s 3 0.544304 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.966893D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.168606D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.265246 2 H s 3 -1.265245 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.554866079730 0.000000000000 0.000000000000 + 0.000000000000 55.554866079730 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.014124 -0.000000 + + 2 2 0 0 -2.017952 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017952 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733446 -36.819252 55.123525 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.014128 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.347929 0.000000 0.000000 -0.016563 + 3 H 0.000000 0.000000 -3.666199 0.000000 0.000000 0.016563 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5838621660871668 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877279 6.97D-05 6.90D-05 52.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087727940 + One-electron energy = -3.426770746020 + Two-electron energy = 0.889753666596 + Nuclear repulsion energy = 0.952929351485 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901720D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545870 2 H s 3 0.545870 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961659D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005279D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246105 2 H s 3 -1.246105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.429754739254 0.000000000000 0.000000000000 + 0.000000000000 62.429754739254 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.379080 0.000000 + + 2 2 0 0 -2.019770 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019770 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725592 -41.342195 61.945035 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379081 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.516478 0.000000 0.000000 0.000117 + 3 H 0.000000 0.000000 -3.862603 0.000000 0.000000 -0.000117 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840877279396031 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 52.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 52.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877373 3.53D-05 3.52D-05 52.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737303 + One-electron energy = -3.404524165134 + Two-electron energy = 0.878619763428 + Nuclear repulsion energy = 0.941816664403 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902080D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545861 2 H s 3 0.545861 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956560D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006201D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246213 2 H s 3 -1.246213 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.484559611373 0.000000000000 0.000000000000 + 0.000000000000 69.484559611373 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.734946 -0.000000 + + 2 2 0 0 -2.019759 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019759 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725638 -46.009026 68.945064 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.734946 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.694491 0.000000 0.000000 0.000026 + 3 H 0.000000 0.000000 -4.040455 0.000000 0.000000 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877373030056 + neb: imax,Gmax= 192 1.7056217916747923E-002 + + neb: Path Energy # 35 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877383590886 + neb: 3 -1.5840877407075746 + neb: 4 -1.5840877705853860 + neb: 5 -1.5840153103602523 + neb: 6 -1.5273767006794940 + neb: 7 -1.4511740042277381 + neb: 8 -1.3869851864888068 + neb: 9 -1.3335334809692621 + neb: 10 -1.2884582936538900 + neb: 11 -1.2503884800247993 + neb: 12 -1.2184118592809270 + neb: 13 -1.1917229570716681 + neb: 14 -1.1695658493120855 + neb: 15 -1.1512653090308285 + neb: 16 -1.1362429054959164 + neb: 17 -1.1240086946510250 + neb: 18 -1.1142626890509506 + neb: 19 -1.1065080006958421 + neb: 20 -1.1007029394313108 + neb: 21 -1.0966970807159688 + neb: 22 -1.0956610549209529 + neb: 23 -1.3009753927373811 + neb: 24 -1.3472305058619893 + neb: 25 -1.4048406726834746 + neb: 26 -1.4718972189617052 + neb: 27 -1.5422725459371356 + neb: 28 -1.5838621660871668 + neb: 29 -1.5840877279396031 + neb: 30 -1.5840877373030056 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.110E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.130792 +H 0.000000 0.000000 1.418554 +H 0.000000 0.000000 -3.549346 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.028580 +H 0.000000 0.000000 1.316341 +H 0.000000 0.000000 -3.344921 + 3 +energy= -1.584088 +H 0.000000 0.000000 1.920649 +H 0.000000 0.000000 1.208542 +H 0.000000 0.000000 -3.129191 + 3 +energy= -1.584015 +H 0.000000 0.000000 1.794990 +H 0.000000 0.000000 1.091104 +H 0.000000 0.000000 -2.886094 + 3 +energy= -1.527377 +H 0.000000 0.000000 1.930962 +H 0.000000 0.000000 0.912255 +H 0.000000 0.000000 -2.843217 + 3 +energy= -1.451174 +H 0.000000 0.000000 2.047967 +H 0.000000 0.000000 0.783850 +H 0.000000 0.000000 -2.831817 + 3 +energy= -1.386985 +H 0.000000 0.000000 2.145947 +H 0.000000 0.000000 0.677540 +H 0.000000 0.000000 -2.823487 + 3 +energy= -1.333533 +H 0.000000 0.000000 2.234423 +H 0.000000 0.000000 0.581297 +H 0.000000 0.000000 -2.815720 + 3 +energy= -1.288458 +H 0.000000 0.000000 2.318236 +H 0.000000 0.000000 0.489430 +H 0.000000 0.000000 -2.807666 + 3 +energy= -1.250388 +H 0.000000 0.000000 2.399416 +H 0.000000 0.000000 0.399430 +H 0.000000 0.000000 -2.798846 + 3 +energy= -1.218412 +H 0.000000 0.000000 2.478692 +H 0.000000 0.000000 0.310202 +H 0.000000 0.000000 -2.788894 + 3 +energy= -1.191723 +H 0.000000 0.000000 2.556276 +H 0.000000 0.000000 0.221180 +H 0.000000 0.000000 -2.777456 + 3 +energy= -1.169566 +H 0.000000 0.000000 2.632138 +H 0.000000 0.000000 0.132019 +H 0.000000 0.000000 -2.764158 + 3 +energy= -1.151265 +H 0.000000 0.000000 2.706059 +H 0.000000 0.000000 0.042527 +H 0.000000 0.000000 -2.748586 + 3 +energy= -1.136243 +H 0.000000 0.000000 2.777618 +H 0.000000 0.000000 -0.047347 +H 0.000000 0.000000 -2.730272 + 3 +energy= -1.124009 +H 0.000000 0.000000 2.846175 +H 0.000000 0.000000 -0.137505 +H 0.000000 0.000000 -2.708671 + 3 +energy= -1.114263 +H 0.000000 0.000000 2.908284 +H 0.000000 0.000000 -0.228443 +H 0.000000 0.000000 -2.679841 + 3 +energy= -1.106508 +H 0.000000 0.000000 2.966422 +H 0.000000 0.000000 -0.318329 +H 0.000000 0.000000 -2.648094 + 3 +energy= -1.100703 +H 0.000000 0.000000 3.015304 +H 0.000000 0.000000 -0.406860 +H 0.000000 0.000000 -2.608445 + 3 +energy= -1.096697 +H 0.000000 0.000000 3.055654 +H 0.000000 0.000000 -0.493150 +H 0.000000 0.000000 -2.562503 + 3 +energy= -1.095661 +H 0.000000 0.000000 3.074140 +H 0.000000 0.000000 -0.573139 +H 0.000000 0.000000 -2.501001 + 3 +energy= -1.300975 +H 0.000000 0.000000 3.084019 +H 0.000000 0.000000 -0.653219 +H 0.000000 0.000000 -2.430800 + 3 +energy= -1.347231 +H 0.000000 0.000000 3.093927 +H 0.000000 0.000000 -0.745045 +H 0.000000 0.000000 -2.348882 + 3 +energy= -1.404841 +H 0.000000 0.000000 3.103430 +H 0.000000 0.000000 -0.846543 +H 0.000000 0.000000 -2.256886 + 3 +energy= -1.471897 +H 0.000000 0.000000 3.113697 +H 0.000000 0.000000 -0.957175 +H 0.000000 0.000000 -2.156521 + 3 +energy= -1.542273 +H 0.000000 0.000000 3.127409 +H 0.000000 0.000000 -1.081200 +H 0.000000 0.000000 -2.046210 + 3 +energy= -1.583862 +H 0.000000 0.000000 3.182538 +H 0.000000 0.000000 -1.242470 +H 0.000000 0.000000 -1.940068 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.375663 +H 0.000000 0.000000 -1.331662 +H 0.000000 0.000000 -2.044000 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.563979 +H 0.000000 0.000000 -1.425863 +H 0.000000 0.000000 -2.138116 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 35 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 35 -1.410387 -1.151265 -1.584088 -1.095661 0.01706 0.00508 0.00000 0.00000 52.3 + ok ok + + it,converged= 35 F +@neb NEB calculation not converged +@neb Try increasing number of steps or...Try increasing the number of beads. +@neb +@neb Final NEB Path Energy +@neb Energy (au) +@neb -0.110E+01 * * * * +@neb : * * +@neb : * * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : * +@neb : +@neb : * +@neb : * +@neb : +@neb : * * +@neb : +@neb -0.158E+01 * * * * * * +@neb |....................................|....................................| +@neb 0.100E+01 0.160E+02 0.310E+02 +@neb Path + + Task times cpu: 52.2s wall: 52.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 30 34 + current total bytes 0 0 + maximum total bytes 1619128 22509048 + maximum total K-bytes 1620 22510 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 52.7s wall: 52.7s diff --git a/QA/tests/neb-h3/neb-h3.out-error b/QA/tests/neb-h3/neb-h3.out-error new file mode 100644 index 0000000000..108dd6cd7f --- /dev/null +++ b/QA/tests/neb-h3/neb-h3.out-error @@ -0,0 +1,190596 @@ + argument 1 = neb-h3.nw + + + +============================== echo of input deck ============================== +echo +memory noverify +start mcscf_lih2_sto3g_neb_dat +basis + * library sto-3g +end + +geometry units angstroms print xyz noautosym +H 0.0000000000 0.0000000000 3.0 +H 0.0000000000 0.0000000000 2.254 +H 0.0000000000 0.0000000000 -3.0 +end + +geometry endgeom units angstroms print xyz noautosym +H 0.0000000000 0.0000000000 3.0 +H 0.0000000000 0.0000000000 -2.254 +H 0.0000000000 0.0000000000 -3.0 +end + +scf + rohf + nopen 1 + doublet +end + +mcscf + active 13 + actelec 5 + multiplicity 2 +end + +neb + maxiter 100 + nbeads 31 + stepsize 0.10 + kbeads 0.1 + freeze1 .true. + freezeN .true. +end + +task scf energy +#task mcscf energy +task scf neb ignore +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lima-apptainer-al9 + program = ../../../bin/LINUX64/nwchem + date = Wed Apr 9 09:21:33 2025 + + compiled = Wed_Apr_09_09:15:47_2025 + source = /Users/hubertusvandam/Documents/nwchem-1-fix-eaf.nosync + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5727-gb8c49d1d90 + ga revision = 5.9.0 + use scalapack = F + input = neb-h3.nw + prefix = mcscf_lih2_sto3g_neb_dat. + data base = ./mcscf_lih2_sto3g_neb_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = no + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 + cluster 2: 3 + Clusters 1 2 closest atoms are 2 3 r = 5.25 ... close but too far? + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 0.00000000 0.00000000 2.24866667 + 2 H 1.0000 0.00000000 0.00000000 1.50266667 + 3 H 1.0000 0.00000000 0.00000000 -3.75133333 + + Atomic Mass + ----------- + + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.8982680171 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + + XYZ format geometry + ------------------- + 3 + geometry + H 0.00000000 0.00000000 2.24866667 + H 0.00000000 0.00000000 1.50266667 + H 0.00000000 0.00000000 -3.75133333 + + + Scaling coordinates for geometry "endgeom" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + autoz: The atoms group into disjoint clusters + cluster 1: 1 + cluster 2: 2 3 + Clusters 1 2 closest atoms are 1 2 r = 5.25 ... close but too far? + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "endgeom" -> " " + -------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 0.00000000 0.00000000 3.75133333 + 2 H 1.0000 0.00000000 0.00000000 -1.50266667 + 3 H 1.0000 0.00000000 0.00000000 -2.24866667 + + Atomic Mass + ----------- + + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.8982680171 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + endgeom + H 0.00000000 0.00000000 3.75133333 + H 0.00000000 0.00000000 -1.50266667 + H 0.00000000 0.00000000 -2.24866667 + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = atomic + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.0s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1.39974555 + + Non-variational initial energy + ------------------------------ + + Total energy = -0.989507 + 1-e energy = -3.078570 + 2-e energy = 1.190795 + HOMO = -0.079279 + LUMO = 0.588042 + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829965477 1.23D-04 1.07D-04 0.1 + 2 -1.5829965516 1.30D-06 1.14D-06 0.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582996551610 + One-electron energy = -3.343526339085 + Two-electron energy = 0.862261770367 + Nuclear repulsion energy = 0.898268017108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5761 + 2 -0.0795 + 3 0.6650 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.760783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549492 1 H s 2 0.549492 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.954330D-02 + MO Center= 0.0D+00, 0.0D+00, -3.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.649794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.205517 1 H s 2 -1.205517 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 76.972020136171 0.000000000000 0.000000000000 + 0.000000000000 76.972020136171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 7.088992 -0.000000 + + 2 2 0 0 -2.023830 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023830 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707491 -50.903333 76.374391 + + + Parallel integral file used 1 records with 0 large values + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + + + NWChem Minimum Energy Pathway Program (NEB) + ------------------------------------------- + + + neb: NEW NEB CHAIN, INITIALIZING + - Generating initial path by linear interpolation + + number images = 31 + + neb_start (geometry) geometry --> neb_end (endgeom) geometry + +neb: maximum gradient threshold (gmax) = 0.000450 +neb: rms gradient threshold (grms) = 0.000300 +neb: maximum cartesian step threshold (xmax) = 0.000180 +neb: rms cartesian step threshold (xrms) = 0.000120 + +neb: step size (stepsize) = 0.100000 +neb: fixed trust radius (trust) = 0.100000 +neb: maximum number of steps (maxiter) = 100 +neb: number of images in path (nbeads) = 31 +neb: number of histories (nhist) = 5 +neb: number of atoms = 3 +neb: system type = 0 +neb: NEB spring constant in a.u. (kbeads) = 0.100000 +neb: NEB algorithm (algorithm) = 3 (QN Fixed Point - Damped Verlet) +neb: NEB movecs filename = mcscf_lih2_sto3g_neb_dat.movecs +neb: First Replica = frozen +neb: Last Replica = frozen + + + neb: Calculating Initial Path Energy + neb: running bead 1 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829965516 1.30D-06 1.14D-06 0.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582996551610 + One-electron energy = -3.343526339085 + Two-electron energy = 0.862261770367 + Nuclear repulsion energy = 0.898268017108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5761 + 2 -0.0795 + 3 0.6650 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.760783D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549492 1 H s 2 0.549492 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.954330D-02 + MO Center= 0.0D+00, 0.0D+00, -3.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.649794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.205517 1 H s 2 -1.205517 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 76.972020136171 0.000000000000 0.000000000000 + 0.000000000000 76.972020136171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 7.088992 -0.000000 + + 2 2 0 0 -2.023830 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023830 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707491 -50.903333 76.374391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.249364 0.000000 0.000000 0.033074 + 2 H 0.000000 0.000000 2.839628 0.000000 0.000000 -0.033074 + 3 H 0.000000 0.000000 -7.088992 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 1 + neb: final energy -1.5829965516097035 + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5593512983 5.27D-05 5.09D-05 0.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.559351298301 + One-electron energy = -3.178419739075 + Two-electron energy = 0.836764000493 + Nuclear repulsion energy = 0.782304440281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5190 + 2 -0.0796 + 3 0.5314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.189745D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566226 1 H s 2 0.566226 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963988D-02 + MO Center= 0.0D+00, 0.0D+00, -3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.313593D-01 + MO Center= 0.0D+00, 0.0D+00, 1.9D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.065419 1 H s 2 -1.065419 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.400880290447 0.000000000000 0.000000000000 + 0.000000000000 75.400880290447 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.994338 -0.000000 + + 2 2 0 0 -2.040000 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040000 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.626214 -49.570285 74.815449 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.344018 0.000000 0.000000 0.120577 + 2 H 0.000000 0.000000 2.650320 0.000000 0.000000 -0.120577 + 3 H 0.000000 0.000000 -6.994338 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5593512983010347 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5192647557 2.27D-04 2.18D-04 0.4 + 2 -1.5192647721 1.07D-06 1.03D-06 0.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.519264772093 + One-electron energy = -3.032760943168 + Two-electron energy = 0.812822512259 + Nuclear repulsion energy = 0.700673658816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4700 + 2 -0.0797 + 3 0.4281 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.700380D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.583312 1 H s 2 0.583312 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973705D-02 + MO Center= 0.0D+00, 0.0D+00, -3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.280794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.970823 1 H s 2 -0.970823 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.938094916842 0.000000000000 0.000000000000 + 0.000000000000 73.938094916842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.899683 0.000000 + + 2 2 0 0 -2.052050 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052050 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.549425 -48.255156 73.364021 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.438672 0.000000 0.000000 0.156391 + 2 H 0.000000 0.000000 2.461011 0.000000 0.000000 -0.156391 + 3 H 0.000000 0.000000 -6.899684 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5192647720933687 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4727088616 5.53D-04 5.26D-04 0.4 + 2 -1.4727089700 2.18D-06 2.07D-06 0.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472708969956 + One-electron energy = -2.904633696245 + Two-electron energy = 0.791396571264 + Nuclear repulsion energy = 0.640528155025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4274 + 2 -0.0798 + 3 0.3457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.273547D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.600053 1 H s 2 0.600053 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982834D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.456958D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.904353 1 H s 2 -0.904353 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.583664015356 0.000000000000 0.000000000000 + 0.000000000000 72.583664015356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.805028 -0.000000 + + 2 2 0 0 -2.059183 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059183 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482975 -46.957945 72.020107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.533327 0.000000 0.000000 0.168690 + 2 H 0.000000 0.000000 2.271703 0.000000 0.000000 -0.168690 + 3 H 0.000000 0.000000 -6.805029 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.4727089699559563 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4247133349 1.30D-03 1.20D-03 0.5 + 2 -1.4247139998 4.53D-06 4.16D-06 0.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.424713999787 + One-electron energy = -2.792546944151 + Two-electron energy = 0.773070202263 + Nuclear repulsion energy = 0.594762742101 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3896 + 2 -0.0799 + 3 0.2792 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.895976D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615904 1 H s 2 0.615904 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990847D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.791739D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856290 1 H s 2 -0.856290 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.337587585989 0.000000000000 0.000000000000 + 0.000000000000 71.337587585989 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.710372 -0.000000 + + 2 2 0 0 -2.061269 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061269 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430900 -45.678651 70.783705 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.627981 0.000000 0.000000 0.167636 + 2 H 0.000000 0.000000 2.082394 0.000000 0.000000 -0.167636 + 3 H 0.000000 0.000000 -6.710375 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4247139997867233 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3782525726 1.95D-03 1.68D-03 0.5 + 2 -1.3782542068 5.45D-06 4.48D-06 0.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378254206786 + One-electron energy = -2.695425202580 + Two-electron energy = 0.758036365365 + Nuclear repulsion energy = 0.559134630429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3560 + 2 -0.0800 + 3 0.2254 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.560381D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630499 1 H s 2 0.630500 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997363D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.253521D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.820758 1 H s 2 -0.820758 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.199865628741 0.000000000000 0.000000000000 + 0.000000000000 70.199865628741 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 6.615714 -0.000000 + + 2 2 0 0 -2.058795 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058795 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395479 -44.417274 69.654817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.722635 0.000000 0.000000 0.158606 + 2 H 0.000000 0.000000 1.893086 0.000000 0.000000 -0.158605 + 3 H 0.000000 0.000000 -6.615721 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.3782542067860639 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3350415894 2.54D-03 2.08D-03 0.5 + 2 -1.3350445871 5.90D-06 4.67D-06 0.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.335044587074 + One-electron energy = -2.612189962727 + Two-electron energy = 0.746185649281 + Nuclear repulsion energy = 0.530959726371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3262 + 2 -0.0800 + 3 0.1818 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.262476D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.643632 1 H s 2 0.643635 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002142D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.817712D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.794030 1 H s 2 -0.794029 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.170498143612 0.000000000000 0.000000000000 + 0.000000000000 69.170498143612 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 6.521051 0.000000 + + 2 2 0 0 -2.052644 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052644 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377501 -43.173811 68.633441 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.817289 0.000000 0.000000 0.145236 + 2 H 0.000000 0.000000 1.703777 0.000000 0.000000 -0.145235 + 3 H 0.000000 0.000000 -6.521066 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3350445870744743 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2959486833 3.16D-03 2.48D-03 0.6 + 2 -1.2959536352 3.74D-07 3.52D-07 0.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.295953635179 + One-electron energy = -2.541652832725 + Two-electron energy = 0.737236167579 + Nuclear repulsion energy = 0.508463029966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2999 + 2 -0.0801 + 3 0.1464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.999144D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.655223 1 H s 2 0.655224 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005068D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.464134D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.773654 1 H s 2 -0.773656 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.249485130601 0.000000000000 0.000000000000 + 0.000000000000 68.249485130601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.426378 0.000000 + + 2 2 0 0 -2.043867 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043867 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376738 -41.948259 67.719579 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.911944 0.000000 0.000000 0.129912 + 2 H 0.000000 0.000000 1.514468 0.000000 0.000000 -0.129911 + 3 H 0.000000 0.000000 -6.426412 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.2959536351793162 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2612951884 3.83D-03 2.90D-03 0.6 + 2 -1.2613028989 1.51D-06 1.39D-06 0.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261302898911 + One-electron energy = -2.482579260760 + Two-electron energy = 0.730846326248 + Nuclear repulsion energy = 0.490430035601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2768 + 2 -0.0801 + 3 0.1176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.767636D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665267 1 H s 2 0.665268 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006069D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.176469D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.757978 1 H s 2 -0.757984 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.436826589710 0.000000000000 0.000000000000 + 0.000000000000 67.436826589710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.331681 0.000000 + + 2 2 0 0 -2.033491 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033491 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391645 -40.740615 66.913231 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.006598 0.000000 0.000000 0.114168 + 2 H 0.000000 0.000000 1.325160 0.000000 0.000000 -0.114166 + 3 H 0.000000 0.000000 -6.331758 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2613028989110360 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2310484427 4.56D-03 3.36D-03 0.6 + 2 -1.2310599715 3.81D-06 3.38D-06 0.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.231059971511 + One-electron energy = -2.433751705286 + Two-electron energy = 0.726683390596 + Nuclear repulsion energy = 0.476008343178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2565 + 2 -0.0801 + 3 0.0942 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.565196D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673823 1 H s 2 0.673825 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005193D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.416522D-02 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.745855 1 H s 2 -0.745866 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.732522520937 0.000000000000 0.000000000000 + 0.000000000000 66.732522520937 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.236937 0.000000 + + 2 2 0 0 -2.022422 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022422 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.420133 -39.550875 66.214395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.101252 0.000000 0.000000 0.098999 + 2 H 0.000000 0.000000 1.135851 0.000000 0.000000 -0.098997 + 3 H 0.000000 0.000000 -6.237104 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2310599715111969 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2049507776 5.34D-03 3.84D-03 0.7 + 2 -1.2049674126 6.71D-06 5.97D-06 0.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.204967412607 + One-electron energy = -2.394011652249 + Two-electron energy = 0.724454911548 + Nuclear repulsion energy = 0.464589328093 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2389 + 2 -0.0800 + 3 0.0749 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.388965D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680985 1 H s 2 0.680990 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002522D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.492219D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736460 1 H s 2 -0.736483 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.136572924283 0.000000000000 0.000000000000 + 0.000000000000 66.136572924283 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.142095 -0.000000 + + 2 2 0 0 -2.011385 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011385 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.459418 -38.379046 65.623072 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.195907 0.000000 0.000000 0.085012 + 2 H 0.000000 0.000000 0.946543 0.000000 0.000000 -0.085007 + 3 H 0.000000 0.000000 -6.142449 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2049674126073833 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1826199321 6.17D-03 4.38D-03 0.7 + 2 -1.1826431270 9.70D-06 9.05D-06 0.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.182643126984 + One-electron energy = -2.362295568124 + Two-electron energy = 0.723917533701 + Nuclear repulsion energy = 0.455734907439 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2236 + 2 -0.0800 + 3 0.0591 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.236080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686875 1 H s 2 0.686885 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998139D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.908050D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729187 1 H s 2 -0.729235 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.648977799748 0.000000000000 0.000000000000 + 0.000000000000 65.648977799748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 6.047060 -0.000000 + + 2 2 0 0 -2.000916 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.000916 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.506347 -37.225157 65.139263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.290561 0.000000 0.000000 0.072491 + 2 H 0.000000 0.000000 0.757234 0.000000 0.000000 -0.072482 + 3 H 0.000000 0.000000 -6.047795 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1826431269839199 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1636277979 7.02D-03 5.06D-03 0.8 + 2 -1.1636590914 1.33D-05 1.30D-05 0.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163659091420 + One-electron energy = -2.337668649526 + Two-electron energy = 0.724878584605 + Nuclear repulsion energy = 0.449130973501 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2104 + 2 -0.0799 + 3 0.0460 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.103844D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691628 1 H s 2 0.691648 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992042D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999949 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.597531D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723572 1 H s 2 -0.723668 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.269737147332 0.000000000000 0.000000000000 + 0.000000000000 65.269737147332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000046 5.951650 0.000000 + + 2 2 0 0 -1.991374 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991374 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557711 -36.089298 64.762967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.385215 0.000000 0.000000 0.061493 + 2 H 0.000000 0.000000 0.567926 0.000000 0.000000 -0.061476 + 3 H 0.000000 0.000000 -5.953141 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1636590914200879 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1475522431 7.88D-03 5.73D-03 0.8 + 2 -1.1475931950 1.87D-05 1.87D-05 0.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147593194986 + One-electron energy = -2.319348163755 + Two-electron energy = 0.727197634798 + Nuclear repulsion energy = 0.444557333972 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1990 + 2 -0.0798 + 3 0.0351 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989851D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695382 1 H s 2 0.695423 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.984005D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999899 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.508580D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719246 1 H s 2 -0.719435 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.998850967035 0.000000000000 0.000000000000 + 0.000000000000 64.998850967035 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000118 5.855532 0.000000 + + 2 2 0 0 -1.982969 -0.649462 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982969 -0.649462 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610564 -34.971700 64.494184 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.479869 0.000000 0.000000 0.051942 + 2 H 0.000000 0.000000 0.378617 0.000000 0.000000 -0.051909 + 3 H 0.000000 0.000000 -5.858487 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1475931949855676 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1340021853 8.72D-03 6.38D-03 0.8 + 2 -1.1340543826 2.78D-05 2.73D-05 0.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134054382634 + One-electron energy = -2.306712460835 + Two-electron energy = 0.730789710422 + Nuclear repulsion energy = 0.441868367779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1892 + 2 -0.0797 + 3 0.0260 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.892037D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698270 1 H s 2 0.698349 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973397D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999807 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.601138D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715906 1 H s 2 -0.716273 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.836319258856 0.000000000000 0.000000000000 + 0.000000000000 64.836319258856 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000250 5.758103 0.000000 + + 2 2 0 0 -1.975791 -0.649404 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975791 -0.649404 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.662512 -33.872899 64.332914 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.574524 0.000000 0.000000 0.043712 + 2 H 0.000000 0.000000 0.189309 0.000000 0.000000 -0.043655 + 3 H 0.000000 0.000000 -5.763832 0.000000 0.000000 -0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1340543826336962 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1226244331 9.56D-03 7.01D-03 0.9 + 2 -1.1226896273 4.34D-05 4.12D-05 0.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122689627257 + One-electron energy = -2.299300393458 + Two-electron energy = 0.735629725367 + Nuclear repulsion energy = 0.440981040833 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1809 + 2 -0.0796 + 3 0.0185 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.808706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700401 1 H s 2 0.700550 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.958942D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999637 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.845335D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713289 1 H s 2 -0.713989 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.782142022797 0.000000000000 0.000000000000 + 0.000000000000 64.782142022797 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000464 5.658304 0.000000 + + 2 2 0 0 -1.969847 -0.649301 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969847 -0.649301 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.711913 -32.794040 64.279158 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.669178 0.000000 0.000000 0.036678 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.036576 + 3 H 0.000000 0.000000 -5.669178 0.000000 0.000000 -0.000102 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1226896272574529 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1131031105 1.04D-02 7.62D-03 0.9 + 2 -1.1131836280 7.00D-05 6.40D-05 0.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.113183627997 + One-electron energy = -2.296810188650 + Two-electron energy = 0.741758192874 + Nuclear repulsion energy = 0.441868367779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1739 + 2 -0.0794 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.738568D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701851 1 H s 2 0.702126 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938455D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999330 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.220535D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711151 1 H s 2 -0.712458 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.836319258856 0.000000000000 0.000000000000 + 0.000000000000 64.836319258856 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000768 5.554284 0.000000 + + 2 2 0 0 -1.965096 -0.649123 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965096 -0.649123 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.758017 -31.737451 64.332914 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.763832 0.000000 0.000000 0.030721 + 2 H 0.000000 0.000000 -0.189309 0.000000 0.000000 -0.030543 + 3 H 0.000000 0.000000 -5.574524 0.000000 0.000000 -0.000178 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1131836279968410 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 0.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1051548659 1.16D-02 8.43D-03 0.9 + 2 -1.1052592519 1.22D-04 1.08D-04 0.9 + 3 -1.1052592633 8.71D-06 8.58D-06 0.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.105259263251 + One-electron energy = -2.299111267923 + Two-electron energy = 0.749294670701 + Nuclear repulsion energy = 0.444557333972 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1681 + 2 -0.0791 + 3 0.0072 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.680925D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702631 1 H s 2 0.703133 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.908295D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998767 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.158075D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709229 1 H s 2 -0.711638 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.998850967035 0.000000000000 0.000000000000 + 0.000000000000 64.998850967035 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001142 5.442594 0.000000 + + 2 2 0 0 -1.961485 -0.648825 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961485 -0.648825 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.801238 -30.707801 64.494184 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.858487 0.000000 0.000000 0.025730 + 2 H 0.000000 0.000000 -0.378617 0.000000 0.000000 -0.025410 + 3 H 0.000000 0.000000 -5.479869 0.000000 0.000000 -0.000320 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1052592632509421 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0985463515 1.29D-02 9.29D-03 1.0 + 2 -1.0986832282 2.20D-04 1.87D-04 1.0 + 3 -1.0986832671 3.00D-06 2.59D-06 1.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098683267134 + One-electron energy = -2.306259345335 + Two-electron energy = 0.758445104700 + Nuclear repulsion energy = 0.449130973501 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1636 + 2 -0.0786 + 3 0.0033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.635784D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702666 1 H s 2 0.703591 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.864029D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997756 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.321733D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711570 2 H s 1 0.707218 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.269737147332 0.000000000000 0.000000000000 + 0.000000000000 65.269737147332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001464 5.317643 0.000000 + + 2 2 0 0 -1.958973 -0.648350 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958973 -0.648350 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.842126 -29.714016 64.762967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.953141 0.000000 0.000000 0.021592 + 2 H 0.000000 0.000000 -0.567926 0.000000 0.000000 -0.021010 + 3 H 0.000000 0.000000 -5.385215 0.000000 0.000000 -0.000583 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0986832671339406 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0930850256 1.47D-02 1.05D-02 1.0 + 2 -1.0932814047 4.49D-04 3.62D-04 1.0 + 3 -1.0932815803 8.06D-06 6.73D-06 1.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093281580269 + One-electron energy = -2.318568002713 + Two-electron energy = 0.769551515005 + Nuclear repulsion energy = 0.455734907439 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1605 + 2 -0.0780 + 3 0.0009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.604642D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701716 1 H s 2 0.703422 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.800058D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995897 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.899733D-04 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712448 2 H s 1 0.704649 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.648977799748 0.000000000000 0.000000000000 + 0.000000000000 65.648977799748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001213 5.168472 0.000000 + + 2 2 0 0 -1.957601 -0.647622 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957601 -0.647622 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.883650 -28.773873 65.139263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.047795 0.000000 0.000000 0.018191 + 2 H 0.000000 0.000000 -0.757234 0.000000 0.000000 -0.017086 + 3 H 0.000000 0.000000 -5.290561 0.000000 0.000000 -0.001105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0932815802694935 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0886502402 1.76D-02 1.25D-02 1.1 + 2 -1.0889747117 1.17D-03 8.69D-04 1.1 + 3 -1.0889760395 3.46D-06 2.53D-06 1.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088976039527 + One-electron energy = -2.336754333197 + Two-electron energy = 0.783188965577 + Nuclear repulsion energy = 0.464589328093 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1592 + 2 -0.0771 + 3 0.0004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.591658D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699174 1 H s 2 0.702431 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.712129D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992318 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.925799D-04 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714676 2 H s 1 0.700697 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.136572924283 0.000000000000 0.000000000000 + 0.000000000000 66.136572924283 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000628 4.972902 0.000000 + + 2 2 0 0 -1.957586 -0.646558 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957586 -0.646558 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928732 -27.924599 65.623072 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.142449 0.000000 0.000000 0.015403 + 2 H 0.000000 0.000000 -0.946543 0.000000 0.000000 -0.013185 + 3 H 0.000000 0.000000 -5.195907 0.000000 0.000000 -0.002218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0889760395267669 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0850292295 2.35D-02 1.70D-02 1.1 + 2 -1.0858200788 7.56D-03 5.50D-03 1.1 + 3 -1.0858866248 2.55D-04 2.11D-04 1.1 + 4 -1.0858867028 3.28D-07 2.50D-07 1.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.085886702806 + One-electron energy = -2.362397555292 + Two-electron energy = 0.800502509308 + Nuclear repulsion energy = 0.476008343178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1608 + 2 -0.0760 + 3 0.0031 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.607798D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700131 2 H s 1 0.693387 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.602527D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.984687 3 H s 1 -0.195804 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.140696D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719081 2 H s 1 0.693456 1 H s + 3 0.170780 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.732522520937 0.000000000000 0.000000000000 + 0.000000000000 66.732522520937 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005993 4.675894 0.000000 + + 2 2 0 0 -1.959630 -0.645104 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959630 -0.645104 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979264 -27.257658 66.214395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.237104 0.000000 0.000000 0.013098 + 2 H 0.000000 0.000000 -1.135851 0.000000 0.000000 -0.008235 + 3 H 0.000000 0.000000 -5.101252 0.000000 0.000000 -0.004863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0858867028064094 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2613021940 1.16D-03 8.62D-04 1.2 + 2 -1.2613028989 3.82D-06 3.72D-06 1.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261302898909 + One-electron energy = -2.482579391365 + Two-electron energy = 0.730846456855 + Nuclear repulsion energy = 0.490430035601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2768 + 2 -0.0801 + 3 0.1176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.767636D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.665269 2 H s 3 0.665266 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006056D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.176469D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.757982 2 H s 3 -0.757979 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.436826589710 0.000000000000 0.000000000000 + 0.000000000000 67.436826589710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 -6.331681 0.000000 + + 2 2 0 0 -2.033491 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033491 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391573 -40.740615 66.913231 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.331758 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.325160 0.000000 0.000000 0.114166 + 3 H 0.000000 0.000000 -5.006598 0.000000 0.000000 -0.114168 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2613028989085584 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2959531952 9.42D-04 7.27D-04 1.2 + 2 -1.2959536352 2.18D-06 2.17D-06 1.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.295953635178 + One-electron energy = -2.541652898306 + Two-electron energy = 0.737236233162 + Nuclear repulsion energy = 0.508463029966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2999 + 2 -0.0801 + 3 0.1464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.999144D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655224 2 H s 3 0.655222 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005061D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.464134D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.773655 2 H s 3 -0.773654 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.249485130601 0.000000000000 0.000000000000 + 0.000000000000 68.249485130601 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 -6.426378 -0.000000 + + 2 2 0 0 -2.043867 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043867 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376701 -41.948259 67.719579 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.426412 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.514468 0.000000 0.000000 0.129911 + 3 H 0.000000 0.000000 -4.911944 0.000000 0.000000 -0.129912 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.2959536351781868 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3350442957 7.92D-04 6.40D-04 1.2 + 2 -1.3350445871 1.49D-06 9.70D-07 1.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.335044587084 + One-electron energy = -2.612189870750 + Two-electron energy = 0.746185557295 + Nuclear repulsion energy = 0.530959726371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3262 + 2 -0.0800 + 3 0.1818 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.262476D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643634 2 H s 3 0.643634 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.002152D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.817712D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.794030 2 H s 3 -0.794029 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.170498143612 0.000000000000 0.000000000000 + 0.000000000000 69.170498143612 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -6.521051 0.000000 + + 2 2 0 0 -2.052644 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052644 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377557 -43.173811 68.633441 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.521066 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.703777 0.000000 0.000000 0.145235 + 3 H 0.000000 0.000000 -4.817289 0.000000 0.000000 -0.145236 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3350445870837810 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3782539895 7.11D-04 6.03D-04 1.3 + 2 -1.3782542068 1.98D-06 1.65D-06 1.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.378254206797 + One-electron energy = -2.695425175598 + Two-electron energy = 0.758036338372 + Nuclear repulsion energy = 0.559134630429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3560 + 2 -0.0800 + 3 0.2254 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.560381D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.630499 2 H s 3 0.630499 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.997366D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.253521D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.820758 2 H s 3 -0.820758 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.199865628741 0.000000000000 0.000000000000 + 0.000000000000 70.199865628741 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.615714 0.000000 + + 2 2 0 0 -2.058795 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058795 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395497 -44.417274 69.654817 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.615721 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.893086 0.000000 0.000000 0.158605 + 3 H 0.000000 0.000000 -4.722635 0.000000 0.000000 -0.158606 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.3782542067967340 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4247139041 4.93D-04 4.43D-04 1.3 + 2 -1.4247139998 1.88D-06 1.69D-06 1.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.424713999794 + One-electron energy = -2.792546939596 + Two-electron energy = 0.773070197701 + Nuclear repulsion energy = 0.594762742101 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3896 + 2 -0.0799 + 3 0.2792 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.895976D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615904 2 H s 3 0.615904 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.990848D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.791739D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.856290 2 H s 3 -0.856290 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.337587585989 0.000000000000 0.000000000000 + 0.000000000000 71.337587585989 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.710372 0.000000 + + 2 2 0 0 -2.061269 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061269 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430903 -45.678651 70.783705 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.710375 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.082394 0.000000 0.000000 0.167636 + 3 H 0.000000 0.000000 -4.627981 0.000000 0.000000 -0.167636 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4247139997937905 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4727088925 4.66D-04 4.36D-04 1.3 + 2 -1.4727089700 2.08D-06 1.95D-06 1.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472708969956 + One-electron energy = -2.904633696199 + Two-electron energy = 0.791396571217 + Nuclear repulsion energy = 0.640528155025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4274 + 2 -0.0798 + 3 0.3457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.273547D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600053 2 H s 3 0.600053 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.982834D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.456958D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.904353 2 H s 3 -0.904353 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.583664015356 0.000000000000 0.000000000000 + 0.000000000000 72.583664015356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.805028 0.000000 + + 2 2 0 0 -2.059183 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059183 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482975 -46.957945 72.020107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.805029 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.271703 0.000000 0.000000 0.168690 + 3 H 0.000000 0.000000 -4.533327 0.000000 0.000000 -0.168690 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.4727089699561258 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5192647669 1.28D-04 1.20D-04 1.4 + 2 -1.5192647721 7.00D-07 6.61D-07 1.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.519264772094 + One-electron energy = -3.032760943173 + Two-electron energy = 0.812822512263 + Nuclear repulsion energy = 0.700673658816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4700 + 2 -0.0797 + 3 0.4281 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.700380D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583312 2 H s 3 0.583312 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973705D-02 + MO Center= 0.0D+00, 0.0D+00, 3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.280794D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.970823 2 H s 3 -0.970823 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.938094916842 0.000000000000 0.000000000000 + 0.000000000000 73.938094916842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.899683 0.000000 + + 2 2 0 0 -2.052050 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052050 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.549425 -48.255156 73.364021 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.899684 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.461011 0.000000 0.000000 0.156391 + 3 H 0.000000 0.000000 -4.438672 0.000000 0.000000 -0.156391 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5192647720936068 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5593512974 7.34D-05 5.63D-05 1.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.559351297449 + One-electron energy = -3.178419738657 + Two-electron energy = 0.836764000928 + Nuclear repulsion energy = 0.782304440281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5190 + 2 -0.0796 + 3 0.5314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.189745D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.566226 2 H s 3 0.566226 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963987D-02 + MO Center= 0.0D+00, 0.0D+00, 3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.313593D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.065419 2 H s 3 -1.065419 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.400880290447 0.000000000000 0.000000000000 + 0.000000000000 75.400880290447 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.994337 0.000000 + + 2 2 0 0 -2.040000 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040000 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.626214 -49.570285 74.815449 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.994338 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.650320 0.000000 0.000000 0.120577 + 3 H 0.000000 0.000000 -4.344018 0.000000 0.000000 -0.120577 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5593512974490420 + neb: running bead 31 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5829965516 1.54D-06 1.19D-06 1.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582996551610 + One-electron energy = -3.343526339079 + Two-electron energy = 0.862261770361 + Nuclear repulsion energy = 0.898268017108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5761 + 2 -0.0795 + 3 0.6650 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.760783D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549492 2 H s 3 0.549492 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.954330D-02 + MO Center= 0.0D+00, 0.0D+00, 3.8D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.649794D-01 + MO Center= 0.0D+00, 0.0D+00, -1.9D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.205517 2 H s 3 -1.205517 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 76.972020136171 0.000000000000 0.000000000000 + 0.000000000000 76.972020136171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -7.088992 0.000000 + + 2 2 0 0 -2.023830 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023830 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.707491 -50.903333 76.374391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 7.088992 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.839628 0.000000 0.000000 0.033074 + 3 H 0.000000 0.000000 -4.249364 0.000000 0.000000 -0.033074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 31 + neb: final energy -1.5829965516095337 + neb: sum0= 0.18930132988659126 279 + + neb: Initial Path Energy + neb: ----------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5593512983010347 + neb: 3 -1.5192647720933687 + neb: 4 -1.4727089699559563 + neb: 5 -1.4247139997867233 + neb: 6 -1.3782542067860639 + neb: 7 -1.3350445870744743 + neb: 8 -1.2959536351793162 + neb: 9 -1.2613028989110360 + neb: 10 -1.2310599715111969 + neb: 11 -1.2049674126073833 + neb: 12 -1.1826431269839199 + neb: 13 -1.1636590914200879 + neb: 14 -1.1475931949855676 + neb: 15 -1.1340543826336962 + neb: 16 -1.1226896272574529 + neb: 17 -1.1131836279968410 + neb: 18 -1.1052592632509421 + neb: 19 -1.0986832671339406 + neb: 20 -1.0932815802694935 + neb: 21 -1.0889760395267669 + neb: 22 -1.0858867028064094 + neb: 23 -1.2613028989085584 + neb: 24 -1.2959536351781868 + neb: 25 -1.3350445870837810 + neb: 26 -1.3782542067967340 + neb: 27 -1.4247139997937905 + neb: 28 -1.4727089699561258 + neb: 29 -1.5192647720936068 + neb: 30 -1.5593512974490420 + neb: 31 -1.5829965516095337 + + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.559351 +H 0.000000 0.000000 2.298754 +H 0.000000 0.000000 1.402488 +H 0.000000 0.000000 -3.701243 + 3 +energy= -1.519265 +H 0.000000 0.000000 2.348843 +H 0.000000 0.000000 1.302310 +H 0.000000 0.000000 -3.651154 + 3 +energy= -1.472709 +H 0.000000 0.000000 2.398932 +H 0.000000 0.000000 1.202133 +H 0.000000 0.000000 -3.601065 + 3 +energy= -1.424714 +H 0.000000 0.000000 2.449021 +H 0.000000 0.000000 1.101955 +H 0.000000 0.000000 -3.550976 + 3 +energy= -1.378254 +H 0.000000 0.000000 2.499110 +H 0.000000 0.000000 1.001777 +H 0.000000 0.000000 -3.500887 + 3 +energy= -1.335045 +H 0.000000 0.000000 2.549199 +H 0.000000 0.000000 0.901600 +H 0.000000 0.000000 -3.450798 + 3 +energy= -1.295954 +H 0.000000 0.000000 2.599288 +H 0.000000 0.000000 0.801422 +H 0.000000 0.000000 -3.400710 + 3 +energy= -1.261303 +H 0.000000 0.000000 2.649377 +H 0.000000 0.000000 0.701244 +H 0.000000 0.000000 -3.350621 + 3 +energy= -1.231060 +H 0.000000 0.000000 2.699465 +H 0.000000 0.000000 0.601066 +H 0.000000 0.000000 -3.300532 + 3 +energy= -1.204967 +H 0.000000 0.000000 2.749554 +H 0.000000 0.000000 0.500889 +H 0.000000 0.000000 -3.250443 + 3 +energy= -1.182643 +H 0.000000 0.000000 2.799643 +H 0.000000 0.000000 0.400711 +H 0.000000 0.000000 -3.200354 + 3 +energy= -1.163659 +H 0.000000 0.000000 2.849732 +H 0.000000 0.000000 0.300533 +H 0.000000 0.000000 -3.150265 + 3 +energy= -1.147593 +H 0.000000 0.000000 2.899821 +H 0.000000 0.000000 0.200355 +H 0.000000 0.000000 -3.100176 + 3 +energy= -1.134054 +H 0.000000 0.000000 2.949910 +H 0.000000 0.000000 0.100178 +H 0.000000 0.000000 -3.050087 + 3 +energy= -1.122690 +H 0.000000 0.000000 2.999999 +H 0.000000 0.000000 0.000000 +H 0.000000 0.000000 -2.999999 + 3 +energy= -1.113184 +H 0.000000 0.000000 3.050087 +H 0.000000 0.000000 -0.100178 +H 0.000000 0.000000 -2.949910 + 3 +energy= -1.105259 +H 0.000000 0.000000 3.100176 +H 0.000000 0.000000 -0.200355 +H 0.000000 0.000000 -2.899821 + 3 +energy= -1.098683 +H 0.000000 0.000000 3.150265 +H 0.000000 0.000000 -0.300533 +H 0.000000 0.000000 -2.849732 + 3 +energy= -1.093282 +H 0.000000 0.000000 3.200354 +H 0.000000 0.000000 -0.400711 +H 0.000000 0.000000 -2.799643 + 3 +energy= -1.088976 +H 0.000000 0.000000 3.250443 +H 0.000000 0.000000 -0.500889 +H 0.000000 0.000000 -2.749554 + 3 +energy= -1.085887 +H 0.000000 0.000000 3.300532 +H 0.000000 0.000000 -0.601066 +H 0.000000 0.000000 -2.699465 + 3 +energy= -1.261303 +H 0.000000 0.000000 3.350621 +H 0.000000 0.000000 -0.701244 +H 0.000000 0.000000 -2.649377 + 3 +energy= -1.295954 +H 0.000000 0.000000 3.400710 +H 0.000000 0.000000 -0.801422 +H 0.000000 0.000000 -2.599288 + 3 +energy= -1.335045 +H 0.000000 0.000000 3.450798 +H 0.000000 0.000000 -0.901600 +H 0.000000 0.000000 -2.549199 + 3 +energy= -1.378254 +H 0.000000 0.000000 3.500887 +H 0.000000 0.000000 -1.001777 +H 0.000000 0.000000 -2.499110 + 3 +energy= -1.424714 +H 0.000000 0.000000 3.550976 +H 0.000000 0.000000 -1.101955 +H 0.000000 0.000000 -2.449021 + 3 +energy= -1.472709 +H 0.000000 0.000000 3.601065 +H 0.000000 0.000000 -1.202133 +H 0.000000 0.000000 -2.398932 + 3 +energy= -1.519265 +H 0.000000 0.000000 3.651154 +H 0.000000 0.000000 -1.302310 +H 0.000000 0.000000 -2.348843 + 3 +energy= -1.559351 +H 0.000000 0.000000 3.701243 +H 0.000000 0.000000 -1.402488 +H 0.000000 0.000000 -2.298754 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + neb:Path Energy, Path Distance, |G_neb|: -9.0071188690483481 6.9556402770147940 0.43508772665589091 + neb: iteration # 1 + neb: using fixed point + neb: ||,= 1.4035087956641643E-002 0.18930132988659126 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 1.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5600747511 5.14D-05 4.97D-05 1.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560074751098 + One-electron energy = -3.182162523170 + Two-electron energy = 0.837515410665 + Nuclear repulsion energy = 0.784572361407 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5201 + 2 -0.0796 + 3 0.5338 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.200949D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565865 1 H s 2 0.565865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963904D-02 + MO Center= 0.0D+00, 0.0D+00, -3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.338368D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.067838 1 H s 2 -1.067838 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.263168712295 0.000000000000 0.000000000000 + 0.000000000000 75.263168712295 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.988309 0.000000 + + 2 2 0 0 -2.039695 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039695 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627917 -49.485985 74.678807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.337989 0.000000 0.000000 0.119415 + 2 H 0.000000 0.000000 2.650320 0.000000 0.000000 -0.119415 + 3 H 0.000000 0.000000 -6.988309 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5600747510983679 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 1.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5204853286 2.36D-06 2.35D-06 1.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.520485328640 + One-electron energy = -3.037127301240 + Two-electron energy = 0.813749949559 + Nuclear repulsion energy = 0.702892023042 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4713 + 2 -0.0797 + 3 0.4306 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.712940D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.582843 1 H s 2 0.582843 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973651D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.306131D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.972994 1 H s 2 -0.972994 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.759509417315 0.000000000000 0.000000000000 + 0.000000000000 73.759509417315 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.891864 0.000000 + + 2 2 0 0 -2.051782 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051782 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551424 -48.147313 73.186823 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.430853 0.000000 0.000000 0.155788 + 2 H 0.000000 0.000000 2.461011 0.000000 0.000000 -0.155788 + 3 H 0.000000 0.000000 -6.891864 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5204853286396991 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 1.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4741312062 3.57D-06 3.52D-06 1.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.474131206195 + One-electron energy = -2.908872042401 + Two-electron energy = 0.792323629749 + Nuclear repulsion energy = 0.642417206456 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4285 + 2 -0.0798 + 3 0.3479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.285467D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.599566 1 H s 2 0.599566 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982851D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.478958D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.906025 1 H s 2 -0.906026 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.391043733047 0.000000000000 0.000000000000 + 0.000000000000 72.391043733047 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.796594 -0.000000 + + 2 2 0 0 -2.059045 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059045 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.484757 -46.843222 71.828982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.524892 0.000000 0.000000 0.168550 + 2 H 0.000000 0.000000 2.271703 0.000000 0.000000 -0.168550 + 3 H 0.000000 0.000000 -6.796595 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.4741312061954994 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4261197974 5.81D-06 5.46D-06 1.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.426119797390 + One-electron energy = -2.796327727219 + Two-electron energy = 0.773908320238 + Nuclear repulsion energy = 0.596299609591 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3906 + 2 -0.0799 + 3 0.2809 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.906494D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615452 1 H s 2 0.615453 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990949D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.809422D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.857506 1 H s 2 -0.857506 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.146170006051 0.000000000000 0.000000000000 + 0.000000000000 71.146170006051 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.701990 0.000000 + + 2 2 0 0 -2.061277 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061277 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.432206 -45.566232 70.593774 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.619599 0.000000 0.000000 0.167803 + 2 H 0.000000 0.000000 2.082394 0.000000 0.000000 -0.167803 + 3 H 0.000000 0.000000 -6.701993 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4261197973901043 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3795132895 7.58D-06 7.26D-06 1.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.379513289455 + One-electron energy = -2.698625610841 + Two-electron energy = 0.758751222503 + Nuclear repulsion energy = 0.560361098883 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3569 + 2 -0.0800 + 3 0.2267 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.569226D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630110 1 H s 2 0.630111 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997542D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.267058D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.821617 1 H s 2 -0.821617 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.018751946255 0.000000000000 0.000000000000 + 0.000000000000 70.018751946255 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 6.607784 -0.000000 + + 2 2 0 0 -2.058918 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058918 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396231 -44.312408 69.475109 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.714705 0.000000 0.000000 0.158931 + 2 H 0.000000 0.000000 1.893086 0.000000 0.000000 -0.158930 + 3 H 0.000000 0.000000 -6.607790 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.3795132894548057 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 1.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3361006233 9.14D-06 7.75D-06 1.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.336100623280 + One-electron energy = -2.614807360430 + Two-electron energy = 0.746775593764 + Nuclear repulsion energy = 0.531931143387 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3270 + 2 -0.0800 + 3 0.1828 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.269651D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.643316 1 H s 2 0.643319 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002380D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.827755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.794626 1 H s 2 -0.794625 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.004641988349 0.000000000000 0.000000000000 + 0.000000000000 69.004641988349 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 6.513789 -0.000000 + + 2 2 0 0 -2.052839 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052839 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377743 -43.079154 68.468873 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.810028 0.000000 0.000000 0.145610 + 2 H 0.000000 0.000000 1.703777 0.000000 0.000000 -0.145610 + 3 H 0.000000 0.000000 -6.513805 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3361006232797423 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2967986665 8.86D-06 7.09D-06 2.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.296798666524 + One-electron energy = -2.543744735633 + Two-electron energy = 0.737714956131 + Nuclear repulsion energy = 0.509231112977 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3005 + 2 -0.0801 + 3 0.1471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.004802D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.654975 1 H s 2 0.654976 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005342D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.471431D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.774062 1 H s 2 -0.774064 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.101118190756 0.000000000000 0.000000000000 + 0.000000000000 68.101118190756 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.419882 0.000000 + + 2 2 0 0 -2.044089 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044089 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376575 -41.864814 67.572364 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.905448 0.000000 0.000000 0.130272 + 2 H 0.000000 0.000000 1.514468 0.000000 0.000000 -0.130271 + 3 H 0.000000 0.000000 -6.419917 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.2967986665244333 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2619555215 1.11D-05 8.27D-06 2.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261955521504 + One-electron energy = -2.484226267382 + Two-electron energy = 0.731232525222 + Nuclear repulsion energy = 0.491038220657 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2772 + 2 -0.0801 + 3 0.1182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.771995D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665080 1 H s 2 0.665081 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006357D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.181693D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.758255 1 H s 2 -0.758260 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.306430461668 0.000000000000 0.000000000000 + 0.000000000000 67.306430461668 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 6.325973 0.000000 + + 2 2 0 0 -2.033710 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033710 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391203 -40.668359 66.783847 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.000890 0.000000 0.000000 0.114481 + 2 H 0.000000 0.000000 1.325160 0.000000 0.000000 -0.114480 + 3 H 0.000000 0.000000 -6.326049 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2619555215036624 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.0s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2315506747 1.41D-05 1.19D-05 2.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.231550674679 + One-electron energy = -2.435037703569 + Two-electron energy = 0.726995289573 + Nuclear repulsion energy = 0.476491739317 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2568 + 2 -0.0801 + 3 0.0945 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.568493D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673686 1 H s 2 0.673688 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005475D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.453572D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.746040 1 H s 2 -0.746051 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.619441436596 0.000000000000 0.000000000000 + 0.000000000000 66.619441436596 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.231986 -0.000000 + + 2 2 0 0 -2.022617 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022617 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.419535 -39.489152 66.102192 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.096302 0.000000 0.000000 0.099255 + 2 H 0.000000 0.000000 1.135851 0.000000 0.000000 -0.099252 + 3 H 0.000000 0.000000 -6.232154 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2315506746793083 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2053292277 1.80D-05 1.62D-05 2.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.205329227731 + One-electron energy = -2.395013516927 + Two-electron energy = 0.724708496097 + Nuclear repulsion energy = 0.464975793099 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2391 + 2 -0.0800 + 3 0.0752 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.391425D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680888 1 H s 2 0.680892 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002782D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.518360D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736584 1 H s 2 -0.736607 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.039460114923 0.000000000000 0.000000000000 + 0.000000000000 66.039460114923 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.137844 -0.000000 + + 2 2 0 0 -2.011547 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011547 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458766 -38.326844 65.526714 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.191656 0.000000 0.000000 0.085211 + 2 H 0.000000 0.000000 0.946543 0.000000 0.000000 -0.085206 + 3 H 0.000000 0.000000 -6.138199 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2053292277309668 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1829062180 2.30D-05 2.12D-05 2.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.182906218021 + One-electron energy = -2.363078291831 + Two-electron energy = 0.724125879823 + Nuclear repulsion energy = 0.456046193986 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2238 + 2 -0.0800 + 3 0.0593 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.237899D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686807 1 H s 2 0.686817 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998368D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.926471D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729269 1 H s 2 -0.729316 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.566157053117 0.000000000000 0.000000000000 + 0.000000000000 65.566157053117 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 6.043434 -0.000000 + + 2 2 0 0 -2.001045 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001045 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.505715 -37.181325 65.057085 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.286936 0.000000 0.000000 0.072641 + 2 H 0.000000 0.000000 0.757234 0.000000 0.000000 -0.072632 + 3 H 0.000000 0.000000 -6.044170 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1829062180212508 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1638484438 2.94D-05 2.72D-05 2.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163848443829 + One-electron energy = -2.338284177001 + Two-electron energy = 0.725051911741 + Nuclear repulsion energy = 0.449383821432 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2105 + 2 -0.0799 + 3 0.0461 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.105180D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691581 1 H s 2 0.691602 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992232D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999949 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.610529D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723625 1 H s 2 -0.723721 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.199466851308 0.000000000000 0.000000000000 + 0.000000000000 65.199466851308 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000046 5.948573 0.000000 + + 2 2 0 0 -1.991472 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991472 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557144 -36.052692 64.693242 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.382140 0.000000 0.000000 0.061605 + 2 H 0.000000 0.000000 0.567926 0.000000 0.000000 -0.061587 + 3 H 0.000000 0.000000 -5.950065 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1638484438286354 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1477283672 3.80D-05 3.49D-05 2.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147728367212 + One-electron energy = -2.319836583559 + Two-electron energy = 0.727343690604 + Nuclear repulsion energy = 0.444764525743 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1991 + 2 -0.0798 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.990826D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695351 1 H s 2 0.695393 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.984153D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999899 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.517784D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719280 1 H s 2 -0.719470 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.939473051208 0.000000000000 0.000000000000 + 0.000000000000 64.939473051208 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000118 5.852930 0.000000 + + 2 2 0 0 -1.983041 -0.649462 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983041 -0.649462 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610087 -34.941264 64.435267 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.477271 0.000000 0.000000 0.052023 + 2 H 0.000000 0.000000 0.378617 0.000000 0.000000 -0.051991 + 3 H 0.000000 0.000000 -5.855888 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1477283672122500 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1341502386 5.05D-05 4.55D-05 2.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134150238631 + One-electron energy = -2.307104238350 + Two-electron energy = 0.730914300928 + Nuclear repulsion energy = 0.442039698792 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1893 + 2 -0.0797 + 3 0.0261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.892746D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698250 1 H s 2 0.698329 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973500D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999807 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.607695D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715927 1 H s 2 -0.716296 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.786312267824 0.000000000000 0.000000000000 + 0.000000000000 64.786312267824 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000249 5.755910 0.000000 + + 2 2 0 0 -1.975842 -0.649404 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975842 -0.649404 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.662131 -33.847686 64.283295 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.572335 0.000000 0.000000 0.043771 + 2 H 0.000000 0.000000 0.189309 0.000000 0.000000 -0.043713 + 3 H 0.000000 0.000000 -5.761644 0.000000 0.000000 -0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1341502386307449 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1227573030 6.92D-05 6.13D-05 2.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122757302982 + One-electron energy = -2.299618686059 + Two-electron energy = 0.735737249113 + Nuclear repulsion energy = 0.441124133964 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1809 + 2 -0.0796 + 3 0.0185 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.809222D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700388 1 H s 2 0.700537 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.958997D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999637 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.850056D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713302 1 H s 2 -0.714004 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.740120399868 0.000000000000 0.000000000000 + 0.000000000000 64.740120399868 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000463 5.656458 0.000000 + + 2 2 0 0 -1.969883 -0.649300 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969883 -0.649300 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.711622 -32.773208 64.237462 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.667339 0.000000 0.000000 0.036720 + 2 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.036618 + 3 H 0.000000 0.000000 -5.667339 0.000000 0.000000 -0.000101 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1227573029820934 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1132313900 9.87D-05 8.59D-05 2.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.113231389957 + One-electron energy = -2.297072797920 + Two-electron energy = 0.741852103085 + Nuclear repulsion energy = 0.441989304877 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1739 + 2 -0.0794 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.738945D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701843 1 H s 2 0.702118 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938460D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999330 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.223998D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711159 1 H s 2 -0.712468 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.801014881879 0.000000000000 0.000000000000 + 0.000000000000 64.801014881879 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000766 5.552727 0.000000 + + 2 2 0 0 -1.965120 -0.649122 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965120 -0.649122 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.757805 -31.720253 64.297884 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.762287 0.000000 0.000000 0.030751 + 2 H 0.000000 0.000000 -0.189309 0.000000 0.000000 -0.030573 + 3 H 0.000000 0.000000 -5.572979 0.000000 0.000000 -0.000178 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1132313899571273 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1052932077 3.45D-05 2.39D-05 2.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.105293207673 + One-electron energy = -2.299332228423 + Two-electron energy = 0.749377863538 + Nuclear repulsion energy = 0.444661157212 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1681 + 2 -0.0791 + 3 0.0072 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.681206D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702625 1 H s 2 0.703127 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.908246D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998767 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.184337D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709233 1 H s 2 -0.711645 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.969086478043 0.000000000000 0.000000000000 + 0.000000000000 64.969086478043 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001139 5.441274 0.000000 + + 2 2 0 0 -1.961501 -0.648823 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961501 -0.648823 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.801093 -30.693566 64.464651 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.857184 0.000000 0.000000 0.025751 + 2 H 0.000000 0.000000 -0.378617 0.000000 0.000000 -0.025432 + 3 H 0.000000 0.000000 -5.478567 0.000000 0.000000 -0.000319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1052932076731539 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0987078618 3.67D-05 2.71D-05 2.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098707861800 + One-electron energy = -2.306450189751 + Two-electron energy = 0.758520235079 + Nuclear repulsion energy = 0.449222092872 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1636 + 2 -0.0786 + 3 0.0033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.636001D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702662 1 H s 2 0.703586 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.863920D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997756 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.342791D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711576 2 H s 1 0.707220 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.244400011586 0.000000000000 0.000000000000 + 0.000000000000 65.244400011586 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001459 5.316509 0.000000 + + 2 2 0 0 -1.958984 -0.648348 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958984 -0.648348 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.842035 -29.702134 64.737827 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.952032 0.000000 0.000000 0.021607 + 2 H 0.000000 0.000000 -0.567926 0.000000 0.000000 -0.021025 + 3 H 0.000000 0.000000 -5.384106 0.000000 0.000000 -0.000582 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0987078617995043 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0933002677 4.29D-05 3.48D-05 2.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093300267662 + One-electron energy = -2.318739386566 + Two-electron energy = 0.769621409625 + Nuclear repulsion energy = 0.455817709279 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1605 + 2 -0.0780 + 3 0.0009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.604820D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701712 1 H s 2 0.703418 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.799886D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995897 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.084809D-04 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712455 2 H s 1 0.704649 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.626931028907 0.000000000000 0.000000000000 + 0.000000000000 65.626931028907 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001204 5.167470 0.000000 + + 2 2 0 0 -1.957609 -0.647619 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957609 -0.647619 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.883607 -28.763754 65.117387 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.046830 0.000000 0.000000 0.018201 + 2 H 0.000000 0.000000 -0.757234 0.000000 0.000000 -0.017097 + 3 H 0.000000 0.000000 -5.289596 0.000000 0.000000 -0.001104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0933002676623609 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0889916533 5.23D-05 3.72D-05 2.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088991653313 + One-electron energy = -2.336918819320 + Two-electron energy = 0.783257790946 + Nuclear repulsion energy = 0.464669375062 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1592 + 2 -0.0771 + 3 0.0004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.591825D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699170 1 H s 2 0.702427 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.711869D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992318 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.112681D-04 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714685 2 H s 1 0.700694 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.116438467905 0.000000000000 0.000000000000 + 0.000000000000 66.116438467905 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000642 4.971965 0.000000 + + 2 2 0 0 -1.957591 -0.646554 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.957591 -0.646554 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928732 -27.915579 65.603094 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.141568 0.000000 0.000000 0.015411 + 2 H 0.000000 0.000000 -0.946543 0.000000 0.000000 -0.013194 + 3 H 0.000000 0.000000 -5.195026 0.000000 0.000000 -0.002217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0889916533127115 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.4s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0859028354 6.71D-05 4.77D-05 2.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.085902835392 + One-electron energy = -2.362577505926 + Two-electron energy = 0.800578706567 + Nuclear repulsion energy = 0.476095963968 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1608 + 2 -0.0760 + 3 0.0032 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.607990D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700125 2 H s 1 0.693381 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.602116D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.984685 3 H s 1 -0.195843 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.164203D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719094 2 H s 1 0.693450 1 H s + 3 0.170838 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 66.711999877365 0.000000000000 0.000000000000 + 0.000000000000 66.711999877365 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006019 4.674904 0.000000 + + 2 2 0 0 -1.959635 -0.645098 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959635 -0.645098 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979319 -27.248720 66.194032 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.236206 0.000000 0.000000 0.013104 + 2 H 0.000000 0.000000 -1.135851 0.000000 0.000000 -0.008241 + 3 H 0.000000 0.000000 -5.100354 0.000000 0.000000 -0.004863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0859028353915339 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2619555215 1.12D-05 7.52D-06 2.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261955521506 + One-electron energy = -2.484226397940 + Two-electron energy = 0.731232655779 + Nuclear repulsion energy = 0.491038220656 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2772 + 2 -0.0801 + 3 0.1182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.771995D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.665082 2 H s 3 0.665079 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006344D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.181693D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.758259 2 H s 3 -0.758256 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.306430461893 0.000000000000 0.000000000000 + 0.000000000000 67.306430461893 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 -6.325973 0.000000 + + 2 2 0 0 -2.033710 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033710 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391131 -40.668359 66.783847 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.326049 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.325160 0.000000 0.000000 0.114480 + 3 H 0.000000 0.000000 -5.000890 0.000000 0.000000 -0.114481 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2619555215055540 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2967986665 8.92D-06 6.88D-06 2.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.296798666528 + One-electron energy = -2.543744801177 + Two-electron energy = 0.737715021669 + Nuclear repulsion energy = 0.509231112980 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3005 + 2 -0.0801 + 3 0.1471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.004802D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.654976 2 H s 3 0.654975 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005335D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.471431D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.774064 2 H s 3 -0.774063 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.101118190258 0.000000000000 0.000000000000 + 0.000000000000 68.101118190258 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 -6.419882 -0.000000 + + 2 2 0 0 -2.044089 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044089 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376537 -41.864814 67.572364 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.419917 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.514468 0.000000 0.000000 0.130271 + 3 H 0.000000 0.000000 -4.905448 0.000000 0.000000 -0.130272 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.2967986665279225 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3361006233 7.15D-06 6.30D-06 2.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.336100623295 + One-electron energy = -2.614807268582 + Two-electron energy = 0.746775501894 + Nuclear repulsion energy = 0.531931143392 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3270 + 2 -0.0800 + 3 0.1828 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.269651D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643318 2 H s 3 0.643317 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.002390D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.827755D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.794626 2 H s 3 -0.794625 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.004641987371 0.000000000000 0.000000000000 + 0.000000000000 69.004641987371 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -6.513789 0.000000 + + 2 2 0 0 -2.052839 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052839 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377799 -43.079154 68.468873 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.513805 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.703777 0.000000 0.000000 0.145610 + 3 H 0.000000 0.000000 -4.810028 0.000000 0.000000 -0.145610 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3361006232953876 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3795132895 5.84D-06 5.65D-06 2.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.379513289468 + One-electron energy = -2.698625583922 + Two-electron energy = 0.758751195566 + Nuclear repulsion energy = 0.560361098887 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3569 + 2 -0.0800 + 3 0.2267 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.569226D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.630111 2 H s 3 0.630111 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.997545D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.267058D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.821617 2 H s 3 -0.821617 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.018751945692 0.000000000000 0.000000000000 + 0.000000000000 70.018751945692 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.607784 0.000000 + + 2 2 0 0 -2.058918 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058918 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.396249 -44.312408 69.475109 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.607790 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.893086 0.000000 0.000000 0.158930 + 3 H 0.000000 0.000000 -4.714705 0.000000 0.000000 -0.158931 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.3795132894683457 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4261197974 4.55D-06 4.52D-06 2.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.426119797397 + One-electron energy = -2.796327722683 + Two-electron energy = 0.773908315693 + Nuclear repulsion energy = 0.596299609593 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3906 + 2 -0.0799 + 3 0.2809 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.906494D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615453 2 H s 3 0.615452 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.990949D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.809422D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.857506 2 H s 3 -0.857506 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 71.146170005810 0.000000000000 0.000000000000 + 0.000000000000 71.146170005810 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.701990 0.000000 + + 2 2 0 0 -2.061277 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061277 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.432209 -45.566232 70.593774 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.701993 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.082394 0.000000 0.000000 0.167803 + 3 H 0.000000 0.000000 -4.619599 0.000000 0.000000 -0.167803 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4261197973970194 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4741312062 3.61D-06 3.58D-06 2.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.474131206199 + One-electron energy = -2.908872042365 + Two-electron energy = 0.792323629705 + Nuclear repulsion energy = 0.642417206461 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4285 + 2 -0.0798 + 3 0.3479 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.285467D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599566 2 H s 3 0.599566 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.982851D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.478958D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.906026 2 H s 3 -0.906025 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.391043732568 0.000000000000 0.000000000000 + 0.000000000000 72.391043732568 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.796594 0.000000 + + 2 2 0 0 -2.059045 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059045 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.484757 -46.843222 71.828982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.796595 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.271703 0.000000 0.000000 0.168550 + 3 H 0.000000 0.000000 -4.524892 0.000000 0.000000 -0.168550 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.4741312061989267 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5204853286 2.30D-06 2.29D-06 2.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.520485328640 + One-electron energy = -3.037127301247 + Two-electron energy = 0.813749949564 + Nuclear repulsion energy = 0.702892023043 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4713 + 2 -0.0797 + 3 0.4306 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.712940D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582843 2 H s 3 0.582843 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973651D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.306131D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.972994 2 H s 3 -0.972994 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.759509417227 0.000000000000 0.000000000000 + 0.000000000000 73.759509417227 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.891864 0.000000 + + 2 2 0 0 -2.051782 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051782 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551424 -48.147313 73.186823 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.891864 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.461011 0.000000 0.000000 0.155788 + 3 H 0.000000 0.000000 -4.430853 0.000000 0.000000 -0.155788 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5204853286403788 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5600747503 7.22D-05 5.51D-05 2.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560074750314 + One-electron energy = -3.182162523034 + Two-electron energy = 0.837515411143 + Nuclear repulsion energy = 0.784572361576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5201 + 2 -0.0796 + 3 0.5338 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.200949D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565865 2 H s 3 0.565865 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963904D-02 + MO Center= 0.0D+00, 0.0D+00, 3.7D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.338368D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.067838 2 H s 3 -1.067838 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 75.263168702070 0.000000000000 0.000000000000 + 0.000000000000 75.263168702070 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.988309 -0.000000 + + 2 2 0 0 -2.039695 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039695 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627917 -49.485985 74.678807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.988309 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.650320 0.000000 0.000000 0.119415 + 3 H 0.000000 0.000000 -4.337989 0.000000 0.000000 -0.119415 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5600747503144161 + neb: sum0a,sum0b,sum0,sum0_old= 0.18930132988659126 0.18791225833124120 0.18791225833124120 0.18930132988659126 1 T 0.10000000000000002 + neb: imax,Gmax= 246 8.4243627266285745E-002 + + neb: Path Energy # 1 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5600747510983679 + neb: 3 -1.5204853286396991 + neb: 4 -1.4741312061954994 + neb: 5 -1.4261197973901043 + neb: 6 -1.3795132894548057 + neb: 7 -1.3361006232797423 + neb: 8 -1.2967986665244333 + neb: 9 -1.2619555215036624 + neb: 10 -1.2315506746793083 + neb: 11 -1.2053292277309668 + neb: 12 -1.1829062180212508 + neb: 13 -1.1638484438286354 + neb: 14 -1.1477283672122500 + neb: 15 -1.1341502386307449 + neb: 16 -1.1227573029820934 + neb: 17 -1.1132313899571273 + neb: 18 -1.1052932076731539 + neb: 19 -1.0987078617995043 + neb: 20 -1.0933002676623609 + neb: 21 -1.0889916533127115 + neb: 22 -1.0859028353915339 + neb: 23 -1.2619555215055540 + neb: 24 -1.2967986665279225 + neb: 25 -1.3361006232953876 + neb: 26 -1.3795132894683457 + neb: 27 -1.4261197973970194 + neb: 28 -1.4741312061989267 + neb: 29 -1.5204853286403788 + neb: 30 -1.5600747503144161 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : * * + neb: : + neb: : * * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : * * + neb: -0.158E+01 * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.560075 +H 0.000000 0.000000 2.295564 +H 0.000000 0.000000 1.402488 +H 0.000000 0.000000 -3.698052 + 3 +energy= -1.520485 +H 0.000000 0.000000 2.344705 +H 0.000000 0.000000 1.302310 +H 0.000000 0.000000 -3.647016 + 3 +energy= -1.474131 +H 0.000000 0.000000 2.394469 +H 0.000000 0.000000 1.202133 +H 0.000000 0.000000 -3.596602 + 3 +energy= -1.426120 +H 0.000000 0.000000 2.444586 +H 0.000000 0.000000 1.101955 +H 0.000000 0.000000 -3.546541 + 3 +energy= -1.379513 +H 0.000000 0.000000 2.494913 +H 0.000000 0.000000 1.001777 +H 0.000000 0.000000 -3.496691 + 3 +energy= -1.336101 +H 0.000000 0.000000 2.545356 +H 0.000000 0.000000 0.901600 +H 0.000000 0.000000 -3.446956 + 3 +energy= -1.296799 +H 0.000000 0.000000 2.595850 +H 0.000000 0.000000 0.801422 +H 0.000000 0.000000 -3.397272 + 3 +energy= -1.261956 +H 0.000000 0.000000 2.646356 +H 0.000000 0.000000 0.701244 +H 0.000000 0.000000 -3.347600 + 3 +energy= -1.231551 +H 0.000000 0.000000 2.696846 +H 0.000000 0.000000 0.601066 +H 0.000000 0.000000 -3.297912 + 3 +energy= -1.205329 +H 0.000000 0.000000 2.747305 +H 0.000000 0.000000 0.500889 +H 0.000000 0.000000 -3.248193 + 3 +energy= -1.182906 +H 0.000000 0.000000 2.797725 +H 0.000000 0.000000 0.400711 +H 0.000000 0.000000 -3.198436 + 3 +energy= -1.163848 +H 0.000000 0.000000 2.848104 +H 0.000000 0.000000 0.300533 +H 0.000000 0.000000 -3.148638 + 3 +energy= -1.147728 +H 0.000000 0.000000 2.898446 +H 0.000000 0.000000 0.200355 +H 0.000000 0.000000 -3.098801 + 3 +energy= -1.134150 +H 0.000000 0.000000 2.948752 +H 0.000000 0.000000 0.100178 +H 0.000000 0.000000 -3.048929 + 3 +energy= -1.122757 +H 0.000000 0.000000 2.999025 +H 0.000000 0.000000 -0.000000 +H 0.000000 0.000000 -2.999025 + 3 +energy= -1.113231 +H 0.000000 0.000000 3.049270 +H 0.000000 0.000000 -0.100178 +H 0.000000 0.000000 -2.949092 + 3 +energy= -1.105293 +H 0.000000 0.000000 3.099487 +H 0.000000 0.000000 -0.200355 +H 0.000000 0.000000 -2.899132 + 3 +energy= -1.098708 +H 0.000000 0.000000 3.149678 +H 0.000000 0.000000 -0.300533 +H 0.000000 0.000000 -2.849145 + 3 +energy= -1.093300 +H 0.000000 0.000000 3.199844 +H 0.000000 0.000000 -0.400711 +H 0.000000 0.000000 -2.799133 + 3 +energy= -1.088992 +H 0.000000 0.000000 3.249977 +H 0.000000 0.000000 -0.500889 +H 0.000000 0.000000 -2.749088 + 3 +energy= -1.085903 +H 0.000000 0.000000 3.300057 +H 0.000000 0.000000 -0.601066 +H 0.000000 0.000000 -2.698990 + 3 +energy= -1.261956 +H 0.000000 0.000000 3.347600 +H 0.000000 0.000000 -0.701244 +H 0.000000 0.000000 -2.646356 + 3 +energy= -1.296799 +H 0.000000 0.000000 3.397272 +H 0.000000 0.000000 -0.801422 +H 0.000000 0.000000 -2.595850 + 3 +energy= -1.336101 +H 0.000000 0.000000 3.446956 +H 0.000000 0.000000 -0.901600 +H 0.000000 0.000000 -2.545356 + 3 +energy= -1.379513 +H 0.000000 0.000000 3.496691 +H 0.000000 0.000000 -1.001777 +H 0.000000 0.000000 -2.494913 + 3 +energy= -1.426120 +H 0.000000 0.000000 3.546541 +H 0.000000 0.000000 -1.101955 +H 0.000000 0.000000 -2.444586 + 3 +energy= -1.474131 +H 0.000000 0.000000 3.596602 +H 0.000000 0.000000 -1.202133 +H 0.000000 0.000000 -2.394469 + 3 +energy= -1.520485 +H 0.000000 0.000000 3.647016 +H 0.000000 0.000000 -1.302310 +H 0.000000 0.000000 -2.344705 + 3 +energy= -1.560075 +H 0.000000 0.000000 3.698052 +H 0.000000 0.000000 -1.402488 +H 0.000000 0.000000 -2.295564 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + +@neb +@neb NEB Method +@neb algorithm = 3 (QN Fixed Point - Damped Verlet) +@neb maxiter = 100 +@neb nbeads = 31 +@neb nhist = 5 +@neb natoms = 3 +@neb system type = 0 +@neb stepsize = 0.100E+00 +@neb trust = 0.100E+00 +@neb kbeads = 0.100E+00 +@neb Gmax tolerance = 0.450E-03 +@neb Grms tolerance = 0.300E-03 +@neb Xmax tolerance = 0.180E-03 +@neb Xrms tolerance = 0.120E-03 +@neb First Replica = frozen +@neb Last Replica = frozen +@neb + +@neb Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime +@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 1 -1.295580 -1.134150 -1.582997 -1.085903 0.08424 0.02595 0.00260 0.00603 2.8 + + + it,converged= 1 F + neb: iteration # 2 + neb: using fixed point + neb: ||,= 0.51359389547895440 6.8828087293843732 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5827730744 5.10D-06 4.67D-06 3.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582773074411 + One-electron energy = -3.358042691197 + Two-electron energy = 0.870902681495 + Nuclear repulsion energy = 0.904366935291 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5747 + 2 -0.0796 + 3 0.6615 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.746740D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549864 1 H s 2 0.549864 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.958639D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.614977D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.201619 1 H s 2 -1.201619 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.061382091926 0.000000000000 0.000000000000 + 0.000000000000 70.061382091926 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.758431 0.000000 + + 2 2 0 0 -2.024235 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024235 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.705642 -46.325922 69.517408 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.087316 0.000000 0.000000 0.036064 + 2 H 0.000000 0.000000 2.671116 0.000000 0.000000 -0.036064 + 3 H 0.000000 0.000000 -6.758432 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5827730744106527 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5635463864 1.06D-04 9.90D-05 3.1 + 2 -1.5635463895 7.95D-07 7.48D-07 3.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.563546389510 + One-electron energy = -3.222106320069 + Two-electron energy = 0.851861838077 + Nuclear repulsion energy = 0.806698092483 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5257 + 2 -0.0797 + 3 0.5463 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.256915D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564079 1 H s 2 0.564079 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969670D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.462921D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.080106 1 H s 2 -1.080106 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.197567269804 0.000000000000 0.000000000000 + 0.000000000000 67.197567269804 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.598059 0.000000 + + 2 2 0 0 -2.038162 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038162 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.636366 -44.183919 66.675829 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.127955 0.000000 0.000000 0.113333 + 2 H 0.000000 0.000000 2.470105 0.000000 0.000000 -0.113333 + 3 H 0.000000 0.000000 -6.598060 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5635463895099591 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5248502141 1.54D-04 1.40D-04 3.1 + 2 -1.5248502217 1.11D-06 1.01D-06 3.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524850221721 + One-electron energy = -3.076361818576 + Two-electron energy = 0.828752271504 + Nuclear repulsion energy = 0.722759325351 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4759 + 2 -0.0798 + 3 0.4399 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.758672D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.581149 1 H s 2 0.581149 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982007D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.398903D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981008 1 H s 2 -0.981008 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.443989726709 0.000000000000 0.000000000000 + 0.000000000000 65.443989726709 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.483357 0.000000 + + 2 2 0 0 -2.050783 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050783 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.558701 -42.683471 64.935867 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.212488 0.000000 0.000000 0.153469 + 2 H 0.000000 0.000000 2.270871 0.000000 0.000000 -0.153469 + 3 H 0.000000 0.000000 -6.483360 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5248502217205957 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4759575827 2.06D-04 1.82D-04 3.1 + 2 -1.4759575588 1.25D-06 1.11D-06 3.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.475957558850 + One-electron energy = -2.939333603081 + Two-electron energy = 0.805961330642 + Nuclear repulsion energy = 0.657414713589 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4301 + 2 -0.0799 + 3 0.3507 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.300853D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.598939 1 H s 2 0.598939 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.993762D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.507448D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.908199 1 H s 2 -0.908200 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.318188965739 0.000000000000 0.000000000000 + 0.000000000000 64.318188965739 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.392946 0.000000 + + 2 2 0 0 -2.058861 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058861 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.487061 -41.519344 63.818807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.317650 0.000000 0.000000 0.168352 + 2 H 0.000000 0.000000 2.075302 0.000000 0.000000 -0.168352 + 3 H 0.000000 0.000000 -6.392952 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4759575588495397 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4239529514 2.63D-04 2.25D-04 3.2 + 2 -1.4239529791 1.34D-06 1.02D-06 3.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.423952979141 + One-electron energy = -2.816747111793 + Two-electron energy = 0.785674696003 + Nuclear repulsion energy = 0.607119436648 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3890 + 2 -0.0800 + 3 0.2782 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.890294D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616148 1 H s 2 0.616148 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.003661D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.782213D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.855634 1 H s 2 -0.855635 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.591732082085 0.000000000000 0.000000000000 + 0.000000000000 63.591732082085 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.316443 0.000000 + + 2 2 0 0 -2.061264 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061264 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430200 -40.547113 63.097990 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.433292 0.000000 0.000000 0.167543 + 2 H 0.000000 0.000000 1.883163 0.000000 0.000000 -0.167542 + 3 H 0.000000 0.000000 -6.316455 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4239529791413950 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3733458223 3.26D-04 2.67D-04 3.2 + 2 -1.3733458689 2.63D-06 2.46D-06 3.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.373345868942 + One-electron energy = -2.710254097424 + Two-electron energy = 0.768820378423 + Nuclear repulsion energy = 0.568087850059 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3526 + 2 -0.0801 + 3 0.2201 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.526010D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632011 1 H s 2 0.632009 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010991D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.201253D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.817456 1 H s 2 -0.817459 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.126067289399 0.000000000000 0.000000000000 + 0.000000000000 63.126067289399 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 6.247338 0.000000 + + 2 2 0 0 -2.058283 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058283 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392701 -39.679058 62.635941 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.553995 0.000000 0.000000 0.157302 + 2 H 0.000000 0.000000 1.693370 0.000000 0.000000 -0.157301 + 3 H 0.000000 0.000000 -6.247365 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3733458689417963 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3266812781 3.94D-04 3.10D-04 3.2 + 2 -1.3266813521 7.71D-07 6.06D-07 3.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326681352069 + One-electron energy = -2.619717754114 + Two-electron energy = 0.755552176796 + Nuclear repulsion energy = 0.537484225248 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3206 + 2 -0.0802 + 3 0.1739 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.205795D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646135 1 H s 2 0.646135 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015469D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.739169D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789398 1 H s 2 -0.789402 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.834448577769 0.000000000000 0.000000000000 + 0.000000000000 62.834448577769 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.181460 -0.000000 + + 2 2 0 0 -2.051026 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051026 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376028 -38.860615 62.346587 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.676611 0.000000 0.000000 0.142194 + 2 H 0.000000 0.000000 1.504906 0.000000 0.000000 -0.142193 + 3 H 0.000000 0.000000 -6.181517 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3266813520693252 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2851543720 4.69D-04 3.56D-04 3.3 + 2 -1.2851544842 1.21D-06 1.20D-06 3.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285154484179 + One-electron energy = -2.544099741851 + Two-electron energy = 0.745622949156 + Nuclear repulsion energy = 0.513322308515 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2927 + 2 -0.0802 + 3 0.1372 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.926932D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658376 1 H s 2 0.658377 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017114D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.372165D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.768545 1 H s 2 -0.768554 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.662174133217 0.000000000000 0.000000000000 + 0.000000000000 62.662174133217 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.116145 0.000000 + + 2 2 0 0 -2.040899 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040899 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379612 -38.058093 62.175650 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.799201 0.000000 0.000000 0.125208 + 2 H 0.000000 0.000000 1.317062 0.000000 0.000000 -0.125206 + 3 H 0.000000 0.000000 -6.116263 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2851544841792457 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2491073251 5.49D-04 4.03D-04 3.3 + 2 -1.2491074890 2.28D-06 2.19D-06 3.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.249107488952 + One-electron energy = -2.481964061684 + Two-electron energy = 0.738639705440 + Nuclear repulsion energy = 0.494216867292 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2686 + 2 -0.0802 + 3 0.1080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.686171D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.668741 1 H s 2 0.668743 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016097D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.080185D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.752919 1 H s 2 -0.752937 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.574025412677 0.000000000000 0.000000000000 + 0.000000000000 62.574025412677 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000018 6.049651 -0.000000 + + 2 2 0 0 -2.029258 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029258 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401189 -37.250566 62.088185 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.920519 0.000000 0.000000 0.108198 + 2 H 0.000000 0.000000 1.129374 0.000000 0.000000 -0.108195 + 3 H 0.000000 0.000000 -6.049892 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2491074889517280 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2183602565 6.35D-04 4.54D-04 3.3 + 2 -1.2183604881 4.47D-06 4.31D-06 3.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.218360488072 + One-electron energy = -2.431749382638 + Two-electron energy = 0.734199161896 + Nuclear repulsion energy = 0.479189732670 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2480 + 2 -0.0801 + 3 0.0847 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.479742D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.677334 1 H s 2 0.677338 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012681D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.470362D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.741151 1 H s 2 -0.741187 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.548402369695 0.000000000000 0.000000000000 + 0.000000000000 62.548402369695 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.980875 0.000000 + + 2 2 0 0 -2.017226 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017226 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437409 -36.425973 62.062761 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.039797 0.000000 0.000000 0.092284 + 2 H 0.000000 0.000000 0.941562 0.000000 0.000000 -0.092278 + 3 H 0.000000 0.000000 -5.981360 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2183604880717858 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1924389649 7.27D-04 5.21D-04 3.4 + 2 -1.1924392706 8.59D-06 8.43D-06 3.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.192439270582 + One-electron energy = -2.391919135298 + Two-electron energy = 0.731941340058 + Nuclear repulsion energy = 0.467538524658 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2304 + 2 -0.0801 + 3 0.0660 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.303576D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.684314 1 H s 2 0.684322 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007129D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999966 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.598650D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.732273 1 H s 2 -0.732342 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.574527844480 0.000000000000 0.000000000000 + 0.000000000000 62.574527844480 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.909194 -0.000000 + + 2 2 0 0 -2.005631 -0.649504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.005631 -0.649504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.484267 -35.579175 62.088684 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.156649 0.000000 0.000000 0.078040 + 2 H 0.000000 0.000000 0.753503 0.000000 0.000000 -0.078028 + 3 H 0.000000 0.000000 -5.910152 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1924392705824260 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1707455897 8.23D-04 6.00D-04 3.4 + 2 -1.1707459989 1.04D-06 7.45D-07 3.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.170745998862 + One-electron energy = -2.361067233899 + Two-electron energy = 0.731567528040 + Nuclear repulsion energy = 0.458753706997 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2154 + 2 -0.0800 + 3 0.0509 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.153684D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689866 1 H s 2 0.689891 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.999508D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999935 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.086176D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.725578 1 H s 2 -0.725703 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.649688283394 0.000000000000 0.000000000000 + 0.000000000000 62.649688283394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000040 5.834290 -0.000000 + + 2 2 0 0 -1.995015 -0.649485 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.995015 -0.649485 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.537276 -34.710061 62.163261 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.270974 0.000000 0.000000 0.065631 + 2 H 0.000000 0.000000 0.565177 0.000000 0.000000 -0.065610 + 3 H 0.000000 0.000000 -5.836152 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1707459988619555 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1526746019 9.22D-04 6.80D-04 3.5 + 2 -1.1526751384 1.39D-06 1.07D-06 3.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.152675138406 + One-electron energy = -2.337989488231 + Two-electron energy = 0.732845600982 + Nuclear repulsion energy = 0.452468748844 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2026 + 2 -0.0799 + 3 0.0386 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.026466D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694191 1 H s 2 0.694240 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989794D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999877 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.855826D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.720527 1 H s 2 -0.720762 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.775946117658 0.000000000000 0.000000000000 + 0.000000000000 62.775946117658 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000114 5.755918 -0.000000 + + 2 2 0 0 -1.985680 -0.649448 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.985680 -0.649448 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.593064 -33.821464 62.288538 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.382857 0.000000 0.000000 0.054981 + 2 H 0.000000 0.000000 0.376618 0.000000 0.000000 -0.054945 + 3 H 0.000000 0.000000 -5.759475 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1526751384056091 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1376720519 1.02D-03 7.61D-04 3.5 + 2 -1.1376727412 1.75D-06 1.42D-06 3.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.137672741199 + One-electron energy = -2.321722083481 + Two-electron energy = 0.735619672419 + Nuclear repulsion energy = 0.448429669864 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1919 + 2 -0.0798 + 3 0.0285 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.918871D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697470 1 H s 2 0.697562 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.977373D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999773 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.849742D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716700 1 H s 2 -0.717141 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.957244225025 0.000000000000 0.000000000000 + 0.000000000000 62.957244225025 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000249 5.673638 -0.000000 + + 2 2 0 0 -1.977753 -0.649383 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.977753 -0.649383 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.648362 -32.917517 62.468429 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.492452 0.000000 0.000000 0.045919 + 2 H 0.000000 0.000000 0.187874 0.000000 0.000000 -0.045854 + 3 H 0.000000 0.000000 -5.680326 0.000000 0.000000 -0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1376727411985925 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1252428784 1.13D-03 8.44D-04 3.5 + 2 -1.1252437537 2.24D-06 1.91D-06 3.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.125243753667 + One-electron energy = -2.311515957913 + Two-electron energy = 0.739807712188 + Nuclear repulsion energy = 0.446464492058 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1828 + 2 -0.0796 + 3 0.0203 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.828350D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699859 1 H s 2 0.700028 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.960969D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999584 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.025016D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713754 1 H s 2 -0.714567 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.200623706305 0.000000000000 0.000000000000 + 0.000000000000 63.200623706305 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000468 5.586625 -0.000000 + + 2 2 0 0 -1.971234 -0.649269 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971234 -0.649269 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.701101 -32.003923 62.709919 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.600101 0.000000 0.000000 0.038254 + 2 H 0.000000 0.000000 -0.001101 0.000000 0.000000 -0.038142 + 3 H 0.000000 0.000000 -5.598999 0.000000 0.000000 -0.000113 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1252437536673923 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1149922656 1.25D-03 9.35D-04 3.6 + 2 -1.1149933788 3.13D-06 2.77D-06 3.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.114993378828 + One-electron energy = -2.306936413393 + Two-electron energy = 0.745428525855 + Nuclear repulsion energy = 0.446514508709 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1753 + 2 -0.0794 + 3 0.0135 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.753195D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701462 1 H s 2 0.701769 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938401D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999246 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.354158D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711389 1 H s 2 -0.712869 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.503111616394 0.000000000000 0.000000000000 + 0.000000000000 63.503111616394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000777 5.492918 0.000000 + + 2 2 0 0 -1.966073 -0.649076 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966073 -0.649076 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.750157 -31.084046 63.010058 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.705559 0.000000 0.000000 0.031839 + 2 H 0.000000 0.000000 -0.190079 0.000000 0.000000 -0.031643 + 3 H 0.000000 0.000000 -5.515480 0.000000 0.000000 -0.000196 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1149933788283186 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1065493177 1.29D-03 9.43D-04 3.6 + 2 -1.1065505959 3.78D-06 3.44D-06 3.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106550595873 + One-electron energy = -2.307678006053 + Two-electron energy = 0.752572465055 + Nuclear repulsion energy = 0.448554945126 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1692 + 2 -0.0791 + 3 0.0082 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.692103D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702322 1 H s 2 0.702875 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.906257D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998645 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.195310D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709303 1 H s 2 -0.711962 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.871171826960 0.000000000000 0.000000000000 + 0.000000000000 63.871171826960 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001126 5.389365 -0.000000 + + 2 2 0 0 -1.962179 -0.648762 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962179 -0.648762 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.795698 -30.166533 63.375260 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.809165 0.000000 0.000000 0.026516 + 2 H 0.000000 0.000000 -0.379145 0.000000 0.000000 -0.026169 + 3 H 0.000000 0.000000 -5.430020 0.000000 0.000000 -0.000346 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1065505958727762 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0996218493 1.41D-03 1.03D-03 3.6 + 2 -1.0996234098 5.61D-06 5.24D-06 3.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.099623409777 + One-electron energy = -2.313715414710 + Two-electron energy = 0.761445021470 + Nuclear repulsion energy = 0.452646983464 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1645 + 2 -0.0786 + 3 0.0042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.644843D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702374 1 H s 2 0.703373 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.859844D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997566 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.188152D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711878 2 H s 1 0.707144 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.306548137827 0.000000000000 0.000000000000 + 0.000000000000 64.306548137827 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001336 5.269968 -0.000000 + + 2 2 0 0 -1.959494 -0.648266 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959494 -0.648266 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.838969 -29.262754 63.807256 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.910985 0.000000 0.000000 0.022142 + 2 H 0.000000 0.000000 -0.568272 0.000000 0.000000 -0.021514 + 3 H 0.000000 0.000000 -5.342713 0.000000 0.000000 -0.000628 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0996234097768731 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0939954681 1.60D-03 1.15D-03 3.7 + 2 -1.0939976206 8.38D-06 8.11D-06 3.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093997620603 + One-electron energy = -2.325343493389 + Two-electron energy = 0.772409123469 + Nuclear repulsion energy = 0.458936749317 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1613 + 2 -0.0779 + 3 0.0017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.612762D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701369 1 H s 2 0.703202 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.793620D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995585 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.704165D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712800 2 H s 1 0.704411 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.807905902930 0.000000000000 0.000000000000 + 0.000000000000 64.807905902930 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000934 5.123188 -0.000000 + + 2 2 0 0 -1.958041 -0.647511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958041 -0.647511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.882326 -28.391801 64.304721 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.010958 0.000000 0.000000 0.018578 + 2 H 0.000000 0.000000 -0.757447 0.000000 0.000000 -0.017387 + 3 H 0.000000 0.000000 -5.253511 0.000000 0.000000 -0.001190 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0939976206031052 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0895761970 1.91D-03 1.36D-03 3.7 + 2 -1.0895797072 9.75D-06 6.96D-06 3.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089579707233 + One-electron energy = -2.343393913822 + Two-electron energy = 0.786120872905 + Nuclear repulsion energy = 0.467693333684 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1600 + 2 -0.0770 + 3 0.0013 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.600308D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.702153 2 H s 1 0.698651 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.703394D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991746 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.309776D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715156 2 H s 1 0.700199 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.364476255336 0.000000000000 0.000000000000 + 0.000000000000 65.364476255336 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001190 4.924561 -0.000000 + + 2 2 0 0 -1.958047 -0.646413 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958047 -0.646413 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.928951 -27.589950 64.856970 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.108590 0.000000 0.000000 0.015685 + 2 H 0.000000 0.000000 -0.946612 0.000000 0.000000 -0.013286 + 3 H 0.000000 0.000000 -5.161979 0.000000 0.000000 -0.002399 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0895797072329738 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0865135223 2.62D-03 1.87D-03 3.7 + 2 -1.0865220715 3.74D-05 2.66D-05 3.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086522071517 + One-electron energy = -2.369994523323 + Two-electron energy = 0.804047189546 + Nuclear repulsion energy = 0.479425262260 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1620 + 2 -0.0759 + 3 0.0045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.620253D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699664 2 H s 1 0.692286 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.592104D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.983320 3 H s 1 -0.203667 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.527341D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719895 2 H s 1 0.692290 1 H s + 3 0.177646 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.941444072172 0.000000000000 0.000000000000 + 0.000000000000 65.941444072172 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007216 4.608883 0.000000 + + 2 2 0 0 -1.960336 -0.644909 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960336 -0.644909 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980594 -26.945363 65.429459 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.202400 0.000000 0.000000 0.013316 + 2 H 0.000000 0.000000 -1.135900 0.000000 0.000000 -0.007964 + 3 H 0.000000 0.000000 -5.066500 0.000000 0.000000 -0.005352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0865220715166326 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2695257164 4.99D-04 3.59D-04 3.8 + 2 -1.2695258464 5.20D-06 5.19D-06 3.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.269525846399 + One-electron energy = -2.510927834934 + Two-electron energy = 0.739491537882 + Nuclear repulsion energy = 0.501910450652 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2823 + 2 -0.0801 + 3 0.1243 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.822554D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.662903 2 H s 3 0.662904 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013791D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.242834D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.761525 2 H s 3 -0.761513 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.975961934752 0.000000000000 0.000000000000 + 0.000000000000 63.975961934752 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.162177 0.000000 + + 2 2 0 0 -2.036178 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036178 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386630 -38.623377 63.479237 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.162301 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.275838 0.000000 0.000000 0.118069 + 3 H 0.000000 0.000000 -4.886463 0.000000 0.000000 -0.118071 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2695258463994765 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3266812668 3.94D-04 3.10D-04 3.8 + 2 -1.3266813407 2.11D-06 2.05D-06 3.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326681340700 + One-electron energy = -2.619717683788 + Two-electron energy = 0.755552128500 + Nuclear repulsion energy = 0.537484214588 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3206 + 2 -0.0802 + 3 0.1739 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.205795D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.646135 2 H s 3 0.646135 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015473D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.739168D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.789402 2 H s 3 -0.789397 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.834450328841 0.000000000000 0.000000000000 + 0.000000000000 62.834450328841 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.181460 -0.000000 + + 2 2 0 0 -2.051026 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051026 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376049 -38.860616 62.346588 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.181517 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.504906 0.000000 0.000000 0.142193 + 3 H 0.000000 0.000000 -4.676611 0.000000 0.000000 -0.142194 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3266813407001248 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3733458158 3.26D-04 2.66D-04 3.9 + 2 -1.3733458624 1.19D-06 7.58D-07 3.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.373345862401 + One-electron energy = -2.710254122561 + Two-electron energy = 0.768820416547 + Nuclear repulsion energy = 0.568087843613 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3526 + 2 -0.0801 + 3 0.2201 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.526010D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.632010 2 H s 3 0.632010 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.010986D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.201253D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.817458 2 H s 3 -0.817456 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.126068190481 0.000000000000 0.000000000000 + 0.000000000000 63.126068190481 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.247338 0.000000 + + 2 2 0 0 -2.058283 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058283 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392679 -39.679058 62.635942 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.247365 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.693370 0.000000 0.000000 0.157301 + 3 H 0.000000 0.000000 -4.553995 0.000000 0.000000 -0.157302 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3733458624011259 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4239529480 2.63D-04 2.23D-04 3.9 + 2 -1.4239529758 1.22D-06 1.03D-06 3.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.423952975798 + One-electron energy = -2.816747110911 + Two-electron energy = 0.785674702199 + Nuclear repulsion energy = 0.607119432914 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3890 + 2 -0.0800 + 3 0.2782 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.890294D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616148 2 H s 3 0.616148 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.003660D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.782213D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.855635 2 H s 3 -0.855634 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.591732527393 0.000000000000 0.000000000000 + 0.000000000000 63.591732527393 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.316443 -0.000000 + + 2 2 0 0 -2.061264 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061264 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430195 -40.547113 63.097991 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.316455 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.883163 0.000000 0.000000 0.167542 + 3 H 0.000000 0.000000 -4.433292 0.000000 0.000000 -0.167543 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4239529757983680 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 3.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4759575810 2.06D-04 1.81D-04 3.9 + 2 -1.4759575572 1.27D-06 1.12D-06 3.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.475957557244 + One-electron energy = -2.939333599021 + Two-electron energy = 0.805961330401 + Nuclear repulsion energy = 0.657414711377 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4301 + 2 -0.0799 + 3 0.3507 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.300853D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.598939 2 H s 3 0.598939 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993762D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.507448D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.908200 2 H s 3 -0.908199 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.318189181119 0.000000000000 0.000000000000 + 0.000000000000 64.318189181119 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.392946 0.000000 + + 2 2 0 0 -2.058861 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058861 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.487061 -41.519344 63.818807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.392952 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075302 0.000000 0.000000 0.168352 + 3 H 0.000000 0.000000 -4.317650 0.000000 0.000000 -0.168352 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4759575572439072 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5248502134 1.54D-04 1.40D-04 4.0 + 2 -1.5248502210 1.11D-06 1.01D-06 4.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524850221029 + One-electron energy = -3.076361816022 + Two-electron energy = 0.828752270964 + Nuclear repulsion energy = 0.722759324029 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4759 + 2 -0.0798 + 3 0.4399 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.758672D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581149 2 H s 3 0.581149 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.982007D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.398903D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.981008 2 H s 3 -0.981008 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.443989817335 0.000000000000 0.000000000000 + 0.000000000000 65.443989817335 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.483357 0.000000 + + 2 2 0 0 -2.050783 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050783 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.558701 -42.683471 64.935867 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.483360 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.270871 0.000000 0.000000 0.153469 + 3 H 0.000000 0.000000 -4.212488 0.000000 0.000000 -0.153469 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5248502210293555 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5635463862 1.06D-04 9.90D-05 4.0 + 2 -1.5635463894 8.02D-07 7.53D-07 4.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.563546389380 + One-electron energy = -3.222106319312 + Two-electron energy = 0.851861837915 + Nuclear repulsion energy = 0.806698092017 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5257 + 2 -0.0797 + 3 0.5463 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.256915D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564079 2 H s 3 0.564079 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.969670D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.462921D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.080106 2 H s 3 -1.080106 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.197567303968 0.000000000000 0.000000000000 + 0.000000000000 67.197567303968 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.598059 0.000000 + + 2 2 0 0 -2.038162 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038162 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.636366 -44.183919 66.675829 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.598060 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.470105 0.000000 0.000000 0.113333 + 3 H 0.000000 0.000000 -4.127955 0.000000 0.000000 -0.113333 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5635463893795727 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5827730741 3.24D-05 3.24D-05 4.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582773074137 + One-electron energy = -3.358042692236 + Two-electron energy = 0.870902681804 + Nuclear repulsion energy = 0.904366936296 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5747 + 2 -0.0796 + 3 0.6615 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.746740D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549864 2 H s 3 0.549864 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.958638D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.614977D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.201619 2 H s 3 -1.201619 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 70.061381910634 0.000000000000 0.000000000000 + 0.000000000000 70.061381910634 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.758431 -0.000000 + + 2 2 0 0 -2.024235 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024235 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.705642 -46.325922 69.517408 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.758432 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.671116 0.000000 0.000000 0.036064 + 3 H 0.000000 0.000000 -4.087316 0.000000 0.000000 -0.036064 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5827730741367532 + neb: sum0a,sum0b,sum0,sum0_old= 0.18791225833124120 0.10713625292387358 0.10713625292387358 0.18791225833124120 1 T 0.10000000000000002 + neb: imax,Gmax= 36 7.2396489899285724E-002 + + neb: Path Energy # 2 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5827730744106527 + neb: 3 -1.5635463895099591 + neb: 4 -1.5248502217205957 + neb: 5 -1.4759575588495397 + neb: 6 -1.4239529791413950 + neb: 7 -1.3733458689417963 + neb: 8 -1.3266813520693252 + neb: 9 -1.2851544841792457 + neb: 10 -1.2491074889517280 + neb: 11 -1.2183604880717858 + neb: 12 -1.1924392705824260 + neb: 13 -1.1707459988619555 + neb: 14 -1.1526751384056091 + neb: 15 -1.1376727411985925 + neb: 16 -1.1252437536673923 + neb: 17 -1.1149933788283186 + neb: 18 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1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.582773 +H 0.000000 0.000000 2.162913 +H 0.000000 0.000000 1.413493 +H 0.000000 0.000000 -3.576407 + 3 +energy= -1.563546 +H 0.000000 0.000000 2.184419 +H 0.000000 0.000000 1.307123 +H 0.000000 0.000000 -3.491542 + 3 +energy= -1.524850 +H 0.000000 0.000000 2.229152 +H 0.000000 0.000000 1.201693 +H 0.000000 0.000000 -3.430845 + 3 +energy= -1.475958 +H 0.000000 0.000000 2.284801 +H 0.000000 0.000000 1.098202 +H 0.000000 0.000000 -3.383003 + 3 +energy= -1.423953 +H 0.000000 0.000000 2.345996 +H 0.000000 0.000000 0.996527 +H 0.000000 0.000000 -3.342523 + 3 +energy= -1.373346 +H 0.000000 0.000000 2.409869 +H 0.000000 0.000000 0.896093 +H 0.000000 0.000000 -3.305962 + 3 +energy= -1.326681 +H 0.000000 0.000000 2.474755 +H 0.000000 0.000000 0.796362 +H 0.000000 0.000000 -3.271117 + 3 +energy= -1.285154 +H 0.000000 0.000000 2.539627 +H 0.000000 0.000000 0.696959 +H 0.000000 0.000000 -3.236586 + 3 +energy= -1.249107 +H 0.000000 0.000000 2.603825 +H 0.000000 0.000000 0.597639 +H 0.000000 0.000000 -3.201464 + 3 +energy= -1.218360 +H 0.000000 0.000000 2.666945 +H 0.000000 0.000000 0.498253 +H 0.000000 0.000000 -3.165198 + 3 +energy= -1.192439 +H 0.000000 0.000000 2.728780 +H 0.000000 0.000000 0.398737 +H 0.000000 0.000000 -3.127516 + 3 +energy= -1.170746 +H 0.000000 0.000000 2.789278 +H 0.000000 0.000000 0.299079 +H 0.000000 0.000000 -3.088357 + 3 +energy= -1.152675 +H 0.000000 0.000000 2.848484 +H 0.000000 0.000000 0.199298 +H 0.000000 0.000000 -3.047782 + 3 +energy= -1.137673 +H 0.000000 0.000000 2.906479 +H 0.000000 0.000000 0.099418 +H 0.000000 0.000000 -3.005898 + 3 +energy= -1.125244 +H 0.000000 0.000000 2.963444 +H 0.000000 0.000000 -0.000583 +H 0.000000 0.000000 -2.962862 + 3 +energy= -1.114993 +H 0.000000 0.000000 3.019251 +H 0.000000 0.000000 -0.100586 +H 0.000000 0.000000 -2.918665 + 3 +energy= -1.106551 +H 0.000000 0.000000 3.074076 +H 0.000000 0.000000 -0.200635 +H 0.000000 0.000000 -2.873442 + 3 +energy= -1.099623 +H 0.000000 0.000000 3.127957 +H 0.000000 0.000000 -0.300717 +H 0.000000 0.000000 -2.827241 + 3 +energy= -1.093998 +H 0.000000 0.000000 3.180861 +H 0.000000 0.000000 -0.400823 +H 0.000000 0.000000 -2.780037 + 3 +energy= -1.089580 +H 0.000000 0.000000 3.232525 +H 0.000000 0.000000 -0.500925 +H 0.000000 0.000000 -2.731600 + 3 +energy= -1.086522 +H 0.000000 0.000000 3.282168 +H 0.000000 0.000000 -0.601092 +H 0.000000 0.000000 -2.681075 + 3 +energy= -1.269526 +H 0.000000 0.000000 3.260948 +H 0.000000 0.000000 -0.675144 +H 0.000000 0.000000 -2.585804 + 3 +energy= -1.326681 +H 0.000000 0.000000 3.271117 +H 0.000000 0.000000 -0.796362 +H 0.000000 0.000000 -2.474755 + 3 +energy= -1.373346 +H 0.000000 0.000000 3.305962 +H 0.000000 0.000000 -0.896093 +H 0.000000 0.000000 -2.409869 + 3 +energy= -1.423953 +H 0.000000 0.000000 3.342523 +H 0.000000 0.000000 -0.996527 +H 0.000000 0.000000 -2.345996 + 3 +energy= -1.475958 +H 0.000000 0.000000 3.383003 +H 0.000000 0.000000 -1.098202 +H 0.000000 0.000000 -2.284801 + 3 +energy= -1.524850 +H 0.000000 0.000000 3.430845 +H 0.000000 0.000000 -1.201693 +H 0.000000 0.000000 -2.229152 + 3 +energy= -1.563546 +H 0.000000 0.000000 3.491542 +H 0.000000 0.000000 -1.307123 +H 0.000000 0.000000 -2.184419 + 3 +energy= -1.582773 +H 0.000000 0.000000 3.576407 +H 0.000000 0.000000 -1.413493 +H 0.000000 0.000000 -2.162913 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 2 -1.332622 -1.137673 -1.582997 -1.086522 0.07240 0.01960 0.09532 0.25067 4.1 + + + it,converged= 2 F + neb: iteration # 3 + neb: using fixed point + neb: ||,= 0.13774318963439269 1.3465785343639578 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840827997 1.91D-05 1.86D-05 4.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584082799742 + One-electron energy = -3.408858906744 + Two-electron energy = 0.879840629008 + Nuclear repulsion energy = 0.944935477994 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5912 + 2 -0.0796 + 3 0.7030 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.911535D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545625 1 H s 2 0.545625 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956763D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.030452D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249035 1 H s 2 -1.249035 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.931543104117 0.000000000000 0.000000000000 + 0.000000000000 68.931543104117 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.708013 0.000000 + + 2 2 0 0 -2.019487 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019487 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726823 -45.646963 68.396342 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024895 0.000000 0.000000 -0.002389 + 2 H 0.000000 0.000000 2.683118 0.000000 0.000000 0.002389 + 3 H 0.000000 0.000000 -6.708013 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840827997417057 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5727363134 3.54D-05 3.36D-05 4.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.572736313417 + One-electron energy = -3.279314733526 + Two-electron energy = 0.863135114421 + Nuclear repulsion energy = 0.843443305688 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5430 + 2 -0.0797 + 3 0.5858 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.430312D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.558759 1 H s 2 0.558759 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967923D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.857572D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.120105 1 H s 2 -1.120105 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.465040471730 0.000000000000 0.000000000000 + 0.000000000000 65.465040471730 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.518009 0.000000 + + 2 2 0 0 -2.033309 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033309 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.661904 -43.133974 64.956754 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.043248 0.000000 0.000000 0.091319 + 2 H 0.000000 0.000000 2.474762 0.000000 0.000000 -0.091319 + 3 H 0.000000 0.000000 -6.518010 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5727363134168784 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5376047352 5.47D-05 5.01D-05 4.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.537604735224 + One-electron energy = -3.126251589922 + Two-electron energy = 0.839475217793 + Nuclear repulsion energy = 0.749171636905 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4901 + 2 -0.0798 + 3 0.4693 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.900929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.576011 1 H s 2 0.576011 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981263D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.692657D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.007056 1 H s 2 -1.007056 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.569715162557 0.000000000000 0.000000000000 + 0.000000000000 63.569715162557 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.395481 0.000000 + + 2 2 0 0 -2.047468 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047468 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.581291 -41.551731 63.076144 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.125865 0.000000 0.000000 0.144934 + 2 H 0.000000 0.000000 2.269618 0.000000 0.000000 -0.144934 + 3 H 0.000000 0.000000 -6.395484 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5376047352235447 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4888935643 7.29D-05 6.42D-05 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.488893564298 + One-electron energy = -2.980216468596 + Two-electron energy = 0.815224695087 + Nuclear repulsion energy = 0.676098209210 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4413 + 2 -0.0799 + 3 0.3717 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.412611D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594438 1 H s 2 0.594438 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994235D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.717295D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.924501 1 H s 2 -0.924501 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.488896621749 0.000000000000 0.000000000000 + 0.000000000000 62.488896621749 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.306600 0.000000 + + 2 2 0 0 -2.057332 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057332 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.504110 -40.422786 62.003718 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.235848 0.000000 0.000000 0.166353 + 2 H 0.000000 0.000000 2.070757 0.000000 0.000000 -0.166353 + 3 H 0.000000 0.000000 -6.306605 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4888935642984455 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4355909753 9.11D-05 7.72D-05 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.435590975343 + One-electron energy = -2.849671294840 + Two-electron energy = 0.793352151512 + Nuclear repulsion energy = 0.620728167985 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3978 + 2 -0.0801 + 3 0.2931 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.978064D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612395 1 H s 2 0.612394 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005200D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.931065D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.865962 1 H s 2 -0.865963 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.882441780804 0.000000000000 0.000000000000 + 0.000000000000 61.882441780804 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.235609 0.000000 + + 2 2 0 0 -2.061221 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061221 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.441347 -39.532482 61.401971 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.358276 0.000000 0.000000 0.168737 + 2 H 0.000000 0.000000 1.877346 0.000000 0.000000 -0.168737 + 3 H 0.000000 0.000000 -6.235622 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4355909753427623 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3831576520 1.10D-04 9.01D-05 4.5 + 2 -1.3831576573 1.04D-06 9.72D-07 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.383157657273 + One-electron energy = -2.736541089491 + Two-electron energy = 0.775063932874 + Nuclear repulsion energy = 0.578319499344 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3595 + 2 -0.0801 + 3 0.2307 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.594894D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.628984 1 H s 2 0.628985 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.013328D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.306557D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.824131 1 H s 2 -0.824133 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.565786355717 0.000000000000 0.000000000000 + 0.000000000000 61.565786355717 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.173636 0.000000 + + 2 2 0 0 -2.059260 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059260 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.398466 -38.763653 61.087775 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.486212 0.000000 0.000000 0.159848 + 2 H 0.000000 0.000000 1.687455 0.000000 0.000000 -0.159847 + 3 H 0.000000 0.000000 -6.173667 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3831576572728979 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3346125802 1.31D-04 1.03D-04 4.5 + 2 -1.3346125883 2.38D-07 1.55D-07 4.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.334612588268 + One-electron energy = -2.640588110259 + Two-electron energy = 0.760597859860 + Nuclear repulsion energy = 0.545377662132 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3260 + 2 -0.0802 + 3 0.1814 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.259551D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.643762 1 H s 2 0.643763 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018312D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.813645D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.793784 1 H s 2 -0.793789 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.431944809447 0.000000000000 0.000000000000 + 0.000000000000 61.431944809447 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.115419 -0.000000 + + 2 2 0 0 -2.052566 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052566 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377446 -38.048596 60.954972 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.615987 0.000000 0.000000 0.145082 + 2 H 0.000000 0.000000 1.499496 0.000000 0.000000 -0.145081 + 3 H 0.000000 0.000000 -6.115484 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3346125882682587 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2913718888 1.52D-04 1.17D-04 4.6 + 2 -1.2913719005 5.17D-07 5.17D-07 4.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.291371900530 + One-electron energy = -2.560611049846 + Two-electron energy = 0.749706576720 + Nuclear repulsion energy = 0.519532572596 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2969 + 2 -0.0802 + 3 0.1425 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.968504D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.656561 1 H s 2 0.656563 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020179D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.424877D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.771458 1 H s 2 -0.771468 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.416451851858 0.000000000000 0.000000000000 + 0.000000000000 61.416451851858 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 6.057743 -0.000000 + + 2 2 0 0 -2.042639 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042639 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377736 -37.347272 60.939599 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.745447 0.000000 0.000000 0.127939 + 2 H 0.000000 0.000000 1.312429 0.000000 0.000000 -0.127937 + 3 H 0.000000 0.000000 -6.057876 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2913719005300583 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2538649360 1.76D-04 1.31D-04 4.6 + 2 -1.2538649527 1.44D-06 1.43D-06 4.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.253864952684 + One-electron energy = -2.495003617010 + Two-electron energy = 0.741963540757 + Nuclear repulsion energy = 0.499175123570 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2718 + 2 -0.0802 + 3 0.1118 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.717986D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.667387 1 H s 2 0.667391 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019148D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.117515D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.754862 1 H s 2 -0.754881 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.478694283628 0.000000000000 0.000000000000 + 0.000000000000 61.478694283628 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.998561 -0.000000 + + 2 2 0 0 -2.030949 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030949 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.397101 -36.635302 61.001359 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.873239 0.000000 0.000000 0.110551 + 2 H 0.000000 0.000000 1.125590 0.000000 0.000000 -0.110547 + 3 H 0.000000 0.000000 -5.998829 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2538649526836481 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2219307414 2.00D-04 1.46D-04 4.6 + 2 -1.2219307643 4.15D-06 4.13D-06 4.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.221930764282 + One-electron energy = -2.442050257076 + Two-electron energy = 0.736926638686 + Nuclear repulsion energy = 0.483192854108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2504 + 2 -0.0802 + 3 0.0873 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.503843D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.676346 1 H s 2 0.676355 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015522D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999981 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.734885D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.742447 1 H s 2 -0.742482 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.593695198630 0.000000000000 0.000000000000 + 0.000000000000 61.593695198630 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 5.936579 0.000000 + + 2 2 0 0 -2.018724 -0.649514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018724 -0.649514 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.432051 -35.898552 61.115467 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.998527 0.000000 0.000000 0.094190 + 2 H 0.000000 0.000000 0.938582 0.000000 0.000000 -0.094184 + 3 H 0.000000 0.000000 -5.937109 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2219307642818800 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1950776793 2.26D-04 1.61D-04 4.7 + 2 -1.1950776947 3.07D-07 2.18D-07 4.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.195077694731 + One-electron energy = -2.400079171281 + Two-electron energy = 0.734201498858 + Nuclear repulsion energy = 0.470799977692 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2322 + 2 -0.0801 + 3 0.0679 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.321671D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.683611 1 H s 2 0.683625 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009644D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999963 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.786346D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.733130 1 H s 2 -0.733201 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.748591058453 0.000000000000 0.000000000000 + 0.000000000000 61.748591058453 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 5.871059 -0.000000 + + 2 2 0 0 -2.006873 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.006873 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.478554 -35.130732 61.269160 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.120876 0.000000 0.000000 0.079519 + 2 H 0.000000 0.000000 0.751216 0.000000 0.000000 -0.079507 + 3 H 0.000000 0.000000 -5.872092 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1950776947308746 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1726721716 2.51D-04 1.79D-04 4.7 + 2 -1.1726721925 5.48D-06 5.44D-06 4.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.172672192504 + One-electron energy = -2.367565402161 + Two-electron energy = 0.733460792655 + Nuclear repulsion energy = 0.461432417002 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2167 + 2 -0.0800 + 3 0.0522 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.167170D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689381 1 H s 2 0.689405 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.001677D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999930 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.219718D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.726135 1 H s 2 -0.726272 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.939681089872 0.000000000000 0.000000000000 + 0.000000000000 61.939681089872 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000014 5.801636 -0.000000 + + 2 2 0 0 -1.995993 -0.649482 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.995993 -0.649482 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.532125 -34.331376 61.458766 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.240162 0.000000 0.000000 0.066748 + 2 H 0.000000 0.000000 0.563456 0.000000 0.000000 -0.066727 + 3 H 0.000000 0.000000 -5.803618 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1726721925040997 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1540675176 2.77D-04 2.00D-04 4.7 + 2 -1.1540675431 9.05D-06 9.03D-06 4.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.154067543148 + One-electron energy = -2.343204089891 + Two-electron energy = 0.734450677133 + Nuclear repulsion energy = 0.454685869609 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2036 + 2 -0.0799 + 3 0.0395 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.036460D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693861 1 H s 2 0.693908 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.991511D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999870 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.951280D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.720881 1 H s 2 -0.721138 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.168903318303 0.000000000000 0.000000000000 + 0.000000000000 62.168903318303 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000071 5.728058 -0.000000 + + 2 2 0 0 -1.986420 -0.649444 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.986420 -0.649444 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.588642 -33.503553 61.686209 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.356465 0.000000 0.000000 0.055810 + 2 H 0.000000 0.000000 0.375343 0.000000 0.000000 -0.055772 + 3 H 0.000000 0.000000 -5.731807 0.000000 0.000000 -0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1540675431482308 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1386701966 3.02D-04 2.19D-04 4.8 + 2 -1.1386702288 3.85D-07 2.82D-07 4.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.138670228796 + One-electron energy = -2.325945483235 + Two-electron energy = 0.736996977818 + Nuclear repulsion energy = 0.450278276622 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1926 + 2 -0.0798 + 3 0.0292 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.926247D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697245 1 H s 2 0.697341 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.978519D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999762 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.918442D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716922 1 H s 2 -0.717387 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.440815750590 0.000000000000 0.000000000000 + 0.000000000000 62.440815750590 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000242 5.649915 -0.000000 + + 2 2 0 0 -1.978295 -0.649376 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.978295 -0.649376 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.644553 -32.652035 61.956010 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.469967 0.000000 0.000000 0.046525 + 2 H 0.000000 0.000000 0.186934 0.000000 0.000000 -0.046458 + 3 H 0.000000 0.000000 -5.656901 0.000000 0.000000 -0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1386702287956247 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1259541117 3.27D-04 2.38D-04 4.8 + 2 -1.1259541507 5.12D-07 3.77D-07 4.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.125954150666 + One-electron energy = -2.314976161253 + Two-electron energy = 0.741003111041 + Nuclear repulsion energy = 0.448018899546 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1834 + 2 -0.0796 + 3 0.0208 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.833804D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699705 1 H s 2 0.699881 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961568D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999567 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.075134D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713884 1 H s 2 -0.714732 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.762851012047 0.000000000000 0.000000000000 + 0.000000000000 62.762851012047 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000458 5.566402 -0.000000 + + 2 2 0 0 -1.971621 -0.649259 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971621 -0.649259 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.698145 -31.783163 62.275545 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.581014 0.000000 0.000000 0.038692 + 2 H 0.000000 0.000000 -0.001783 0.000000 0.000000 -0.038576 + 3 H 0.000000 0.000000 -5.579231 0.000000 0.000000 -0.000116 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1259541506660080 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.8s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1154968059 3.53D-04 2.57D-04 4.8 + 2 -1.1154968523 6.75D-07 5.20D-07 4.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.115496852311 + One-electron energy = -2.309809188521 + Two-electron energy = 0.746478811073 + Nuclear repulsion energy = 0.447833525137 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1757 + 2 -0.0794 + 3 0.0139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.757261D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701351 1 H s 2 0.701668 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938426D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999221 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.391523D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711454 1 H s 2 -0.712987 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.133148879076 0.000000000000 0.000000000000 + 0.000000000000 63.133148879076 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000761 5.475585 0.000000 + + 2 2 0 0 -1.966347 -0.649063 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966347 -0.649063 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.748007 -30.901094 62.642968 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.689420 0.000000 0.000000 0.032150 + 2 H 0.000000 0.000000 -0.190589 0.000000 0.000000 -0.031949 + 3 H 0.000000 0.000000 -5.498831 0.000000 0.000000 -0.000201 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1154968523106255 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1069123247 3.81D-04 2.76D-04 4.9 + 2 -1.1069123809 9.31D-07 7.37D-07 4.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.106912380917 + One-electron energy = -2.310120763511 + Two-electron energy = 0.753513448718 + Nuclear repulsion energy = 0.449694933875 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1695 + 2 -0.0791 + 3 0.0085 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.695247D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702232 1 H s 2 0.702800 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.905687D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998607 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.488559D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709320 1 H s 2 -0.712057 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.556453712121 0.000000000000 0.000000000000 + 0.000000000000 63.556453712121 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001098 5.374232 -0.000000 + + 2 2 0 0 -1.962377 -0.648744 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962377 -0.648744 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.794239 -30.014354 63.062986 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.795414 0.000000 0.000000 0.026736 + 2 H 0.000000 0.000000 -0.379498 0.000000 0.000000 -0.026381 + 3 H 0.000000 0.000000 -5.415916 0.000000 0.000000 -0.000354 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1069123809174439 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0998889048 4.18D-04 3.00D-04 4.9 + 2 -1.0998889782 1.27D-06 1.03D-06 4.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.099888978216 + One-electron energy = -2.315852268187 + Two-electron energy = 0.762309199736 + Nuclear repulsion energy = 0.453654090235 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1647 + 2 -0.0786 + 3 0.0044 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.647421D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702288 1 H s 2 0.703310 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.858668D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997508 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.436501D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.711970 2 H s 1 0.707119 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.036127225954 0.000000000000 0.000000000000 + 0.000000000000 64.036127225954 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001282 5.256330 -0.000000 + + 2 2 0 0 -1.959644 -0.648241 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959644 -0.648241 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.838102 -29.135360 63.538935 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.899150 0.000000 0.000000 0.022297 + 2 H 0.000000 0.000000 -0.568507 0.000000 0.000000 -0.021655 + 3 H 0.000000 0.000000 -5.330644 0.000000 0.000000 -0.000643 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.0998889782155818 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 4.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 4.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0942022411 4.73D-04 3.35D-04 4.9 + 2 -1.0942023535 1.63D-06 1.39D-06 4.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094202353487 + One-electron energy = -2.327296833553 + Two-electron energy = 0.773235865701 + Nuclear repulsion energy = 0.459858614364 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1615 + 2 -0.0779 + 3 0.0019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.615109D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701265 1 H s 2 0.703138 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.791848D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995489 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.941578D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712906 2 H s 1 0.704337 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.570002753198 0.000000000000 0.000000000000 + 0.000000000000 64.570002753198 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000829 5.110123 -0.000000 + + 2 2 0 0 -1.958170 -0.647479 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958170 -0.647479 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881965 -28.283444 64.068665 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.000525 0.000000 0.000000 0.018688 + 2 H 0.000000 0.000000 -0.757584 0.000000 0.000000 -0.017471 + 3 H 0.000000 0.000000 -5.242941 0.000000 0.000000 -0.001217 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0942023534872820 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0897548173 5.72D-04 4.06D-04 5.0 + 2 -1.0897551430 3.47D-06 3.03D-06 5.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089755143024 + One-electron energy = -2.345322999048 + Two-electron energy = 0.786975321650 + Nuclear repulsion energy = 0.468592534374 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1603 + 2 -0.0770 + 3 0.0016 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.602869D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.702070 2 H s 1 0.698491 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.700780D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991570 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.581281D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715300 2 H s 1 0.700046 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.144151209140 0.000000000000 0.000000000000 + 0.000000000000 65.144151209140 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001346 4.910410 -0.000000 + + 2 2 0 0 -1.958186 -0.646370 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958186 -0.646370 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929002 -27.494617 64.638356 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.098902 0.000000 0.000000 0.015766 + 2 H 0.000000 0.000000 -0.946661 0.000000 0.000000 -0.013311 + 3 H 0.000000 0.000000 -5.152241 0.000000 0.000000 -0.002456 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0897551430244390 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0867107656 8.08D-04 5.75D-04 5.0 + 2 -1.0867115969 4.62D-06 4.53D-06 5.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086711596904 + One-electron energy = -2.372225985298 + Two-electron energy = 0.805095213505 + Nuclear repulsion energy = 0.480419174889 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1624 + 2 -0.0759 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.624086D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699520 2 H s 1 0.691932 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.589160D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.982876 3 H s 1 -0.206122 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.952050D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720143 2 H s 1 0.691918 1 H s + 3 0.179764 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.713100626549 0.000000000000 0.000000000000 + 0.000000000000 65.713100626549 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007559 4.588515 0.000000 + + 2 2 0 0 -1.960559 -0.644853 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960559 -0.644853 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980824 -26.856879 65.202888 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.192318 0.000000 0.000000 0.013380 + 2 H 0.000000 0.000000 -1.135843 0.000000 0.000000 -0.007868 + 3 H 0.000000 0.000000 -5.056475 0.000000 0.000000 -0.005513 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0867115969044909 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2716413779 6.23D-05 4.66D-05 5.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.271641377893 + One-electron energy = -2.516713475604 + Two-electron energy = 0.740965851344 + Nuclear repulsion energy = 0.504106246366 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2837 + 2 -0.0801 + 3 0.1260 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.836680D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.662293 2 H s 3 0.662294 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014985D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.260091D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.762453 2 H s 3 -0.762441 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.483778130114 0.000000000000 0.000000000000 + 0.000000000000 63.483778130114 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.139192 0.000000 + + 2 2 0 0 -2.036846 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036846 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385485 -38.340646 62.990875 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.139318 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.273267 0.000000 0.000000 0.119058 + 3 H 0.000000 0.000000 -4.866050 0.000000 0.000000 -0.119059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2716413778929585 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3325097032 1.07D-04 8.39D-05 5.1 + 2 -1.3325097086 1.10D-06 1.09D-06 5.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.332509708642 + One-electron energy = -2.635331843415 + Two-electron energy = 0.759399963231 + Nuclear repulsion energy = 0.543422171542 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3245 + 2 -0.0802 + 3 0.1794 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.245277D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.644393 2 H s 3 0.644392 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017728D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.793750D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.792611 2 H s 3 -0.792607 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.729675772851 0.000000000000 0.000000000000 + 0.000000000000 61.729675772851 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.129033 -0.000000 + + 2 2 0 0 -2.052170 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052170 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376993 -38.215281 61.250391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129097 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.499037 0.000000 0.000000 0.144327 + 3 H 0.000000 0.000000 -4.630060 0.000000 0.000000 -0.144328 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3325097086420192 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3831576413 1.10D-04 9.00D-05 5.1 + 2 -1.3831576465 4.18D-07 2.94D-07 5.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.383157646543 + One-electron energy = -2.736541043627 + Two-electron energy = 0.775063908374 + Nuclear repulsion energy = 0.578319488710 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3595 + 2 -0.0801 + 3 0.2307 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.594894D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.628984 2 H s 3 0.628984 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013330D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.306557D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.824133 2 H s 3 -0.824131 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.565787696671 0.000000000000 0.000000000000 + 0.000000000000 61.565787696671 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.173636 0.000000 + + 2 2 0 0 -2.059260 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059260 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.398475 -38.763653 61.087776 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.173668 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.687455 0.000000 0.000000 0.159847 + 3 H 0.000000 0.000000 -4.486212 0.000000 0.000000 -0.159848 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3831576465430744 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4355909696 9.11D-05 7.72D-05 5.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.435590969576 + One-electron energy = -2.849671287100 + Two-electron energy = 0.793352156122 + Nuclear repulsion energy = 0.620728161401 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3978 + 2 -0.0801 + 3 0.2931 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.978064D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.612394 2 H s 3 0.612394 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005199D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.931065D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.865963 2 H s 3 -0.865962 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.882442459126 0.000000000000 0.000000000000 + 0.000000000000 61.882442459126 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.235609 0.000000 + + 2 2 0 0 -2.061221 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061221 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.441343 -39.532483 61.401972 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.235622 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.877346 0.000000 0.000000 0.168737 + 3 H 0.000000 0.000000 -4.358276 0.000000 0.000000 -0.168737 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4355909695763587 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4888935615 7.29D-05 6.42D-05 5.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.488893561468 + One-electron energy = -2.980216460555 + Two-electron energy = 0.815224693992 + Nuclear repulsion energy = 0.676098205095 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4413 + 2 -0.0799 + 3 0.3717 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.412610D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.594438 2 H s 3 0.594438 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994235D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.717295D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.924501 2 H s 3 -0.924501 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.488896948214 0.000000000000 0.000000000000 + 0.000000000000 62.488896948214 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.306600 0.000000 + + 2 2 0 0 -2.057332 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057332 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.504109 -40.422786 62.003718 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.306605 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.070757 0.000000 0.000000 0.166353 + 3 H 0.000000 0.000000 -4.235848 0.000000 0.000000 -0.166353 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4888935614682173 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5376047340 5.47D-05 5.01D-05 5.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.537604734011 + One-electron energy = -3.126251585104 + Two-electron energy = 0.839475216810 + Nuclear repulsion energy = 0.749171634284 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4901 + 2 -0.0798 + 3 0.4693 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.900928D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.576011 2 H s 3 0.576011 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.981263D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.692657D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.007056 2 H s 3 -1.007056 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.569715299583 0.000000000000 0.000000000000 + 0.000000000000 63.569715299583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.395481 0.000000 + + 2 2 0 0 -2.047468 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047468 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.581291 -41.551731 63.076144 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.395484 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.269618 0.000000 0.000000 0.144934 + 3 H 0.000000 0.000000 -4.125865 0.000000 0.000000 -0.144934 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5376047340107004 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5727363132 3.54D-05 3.36D-05 5.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.572736313154 + One-electron energy = -3.279314731683 + Two-electron energy = 0.863135114072 + Nuclear repulsion energy = 0.843443304457 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5430 + 2 -0.0797 + 3 0.5858 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.430312D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.558759 2 H s 3 0.558759 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.967923D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.857572D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.120105 2 H s 3 -1.120105 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.465040516933 0.000000000000 0.000000000000 + 0.000000000000 65.465040516933 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.518009 0.000000 + + 2 2 0 0 -2.033309 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033309 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.661904 -43.133974 64.956754 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.518010 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.474762 0.000000 0.000000 0.091319 + 3 H 0.000000 0.000000 -4.043248 0.000000 0.000000 -0.091319 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5727363131539649 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840827995 3.33D-05 3.06D-05 5.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584082799491 + One-electron energy = -3.408858908353 + Two-electron energy = 0.879840629306 + Nuclear repulsion energy = 0.944935479557 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5912 + 2 -0.0796 + 3 0.7030 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.911535D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545625 2 H s 3 0.545625 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956763D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.030452D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.249035 2 H s 3 -1.249035 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.931542891720 0.000000000000 0.000000000000 + 0.000000000000 68.931542891720 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.708013 -0.000000 + + 2 2 0 0 -2.019487 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019487 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726823 -45.646963 68.396342 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.708013 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.683118 0.000000 0.000000 -0.002389 + 3 H 0.000000 0.000000 -4.024895 0.000000 0.000000 0.002389 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840827994910507 + neb: sum0a,sum0b,sum0,sum0_old= 0.10713625292387358 8.3149372651195735E-002 8.3149372651195735E-002 0.10713625292387358 1 T 0.10000000000000002 + neb: imax,Gmax= 36 6.6495771575126303E-002 + + neb: Path Energy # 3 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840827997417057 + neb: 3 -1.5727363134168784 + neb: 4 -1.5376047352235447 + neb: 5 -1.4888935642984455 + neb: 6 -1.4355909753427623 + neb: 7 -1.3831576572728979 + neb: 8 -1.3346125882682587 + neb: 9 -1.2913719005300583 + neb: 10 -1.2538649526836481 + neb: 11 -1.2219307642818800 + neb: 12 -1.1950776947308746 + neb: 13 -1.1726721925040997 + neb: 14 -1.1540675431482308 + neb: 15 -1.1386702287956247 + neb: 16 -1.1259541506660080 + neb: 17 -1.1154968523106255 + neb: 18 -1.1069123809174439 + neb: 19 -1.0998889782155818 + neb: 20 -1.0942023534872820 + neb: 21 -1.0897551430244390 + neb: 22 -1.0867115969044909 + neb: 23 -1.2716413778929585 + neb: 24 -1.3325097086420192 + neb: 25 -1.3831576465430744 + neb: 26 -1.4355909695763587 + neb: 27 -1.4888935614682173 + neb: 28 -1.5376047340107004 + neb: 29 -1.5727363131539649 + neb: 30 -1.5840827994910507 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * * + neb: : * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584083 +H 0.000000 0.000000 2.129882 +H 0.000000 0.000000 1.419845 +H 0.000000 0.000000 -3.549726 + 3 +energy= -1.572736 +H 0.000000 0.000000 2.139594 +H 0.000000 0.000000 1.309587 +H 0.000000 0.000000 -3.449181 + 3 +energy= -1.537605 +H 0.000000 0.000000 2.183313 +H 0.000000 0.000000 1.201030 +H 0.000000 0.000000 -3.384343 + 3 +energy= -1.488894 +H 0.000000 0.000000 2.241513 +H 0.000000 0.000000 1.095797 +H 0.000000 0.000000 -3.337311 + 3 +energy= -1.435591 +H 0.000000 0.000000 2.306299 +H 0.000000 0.000000 0.993448 +H 0.000000 0.000000 -3.299748 + 3 +energy= -1.383158 +H 0.000000 0.000000 2.374000 +H 0.000000 0.000000 0.892963 +H 0.000000 0.000000 -3.266963 + 3 +energy= -1.334613 +H 0.000000 0.000000 2.442674 +H 0.000000 0.000000 0.793499 +H 0.000000 0.000000 -3.236173 + 3 +energy= -1.291372 +H 0.000000 0.000000 2.511181 +H 0.000000 0.000000 0.694507 +H 0.000000 0.000000 -3.205689 + 3 +energy= -1.253865 +H 0.000000 0.000000 2.578806 +H 0.000000 0.000000 0.595636 +H 0.000000 0.000000 -3.174442 + 3 +energy= -1.221931 +H 0.000000 0.000000 2.645105 +H 0.000000 0.000000 0.496676 +H 0.000000 0.000000 -3.141781 + 3 +energy= -1.195078 +H 0.000000 0.000000 2.709850 +H 0.000000 0.000000 0.397526 +H 0.000000 0.000000 -3.107376 + 3 +energy= -1.172672 +H 0.000000 0.000000 2.772973 +H 0.000000 0.000000 0.298168 +H 0.000000 0.000000 -3.071141 + 3 +energy= -1.154068 +H 0.000000 0.000000 2.834518 +H 0.000000 0.000000 0.198623 +H 0.000000 0.000000 -3.033141 + 3 +energy= -1.138670 +H 0.000000 0.000000 2.894581 +H 0.000000 0.000000 0.098921 +H 0.000000 0.000000 -2.993502 + 3 +energy= -1.125954 +H 0.000000 0.000000 2.953344 +H 0.000000 0.000000 -0.000944 +H 0.000000 0.000000 -2.952401 + 3 +energy= -1.115497 +H 0.000000 0.000000 3.010710 +H 0.000000 0.000000 -0.100855 +H 0.000000 0.000000 -2.909855 + 3 +energy= -1.106912 +H 0.000000 0.000000 3.066800 +H 0.000000 0.000000 -0.200822 +H 0.000000 0.000000 -2.865978 + 3 +energy= -1.099889 +H 0.000000 0.000000 3.121695 +H 0.000000 0.000000 -0.300841 +H 0.000000 0.000000 -2.820854 + 3 +energy= -1.094202 +H 0.000000 0.000000 3.175340 +H 0.000000 0.000000 -0.400896 +H 0.000000 0.000000 -2.774444 + 3 +energy= -1.089755 +H 0.000000 0.000000 3.227399 +H 0.000000 0.000000 -0.500951 +H 0.000000 0.000000 -2.726447 + 3 +energy= -1.086712 +H 0.000000 0.000000 3.276832 +H 0.000000 0.000000 -0.601062 +H 0.000000 0.000000 -2.675771 + 3 +energy= -1.271641 +H 0.000000 0.000000 3.248786 +H 0.000000 0.000000 -0.673784 +H 0.000000 0.000000 -2.575002 + 3 +energy= -1.332510 +H 0.000000 0.000000 3.243377 +H 0.000000 0.000000 -0.793256 +H 0.000000 0.000000 -2.450121 + 3 +energy= -1.383158 +H 0.000000 0.000000 3.266963 +H 0.000000 0.000000 -0.892963 +H 0.000000 0.000000 -2.374000 + 3 +energy= -1.435591 +H 0.000000 0.000000 3.299748 +H 0.000000 0.000000 -0.993448 +H 0.000000 0.000000 -2.306299 + 3 +energy= -1.488894 +H 0.000000 0.000000 3.337311 +H 0.000000 0.000000 -1.095797 +H 0.000000 0.000000 -2.241513 + 3 +energy= -1.537605 +H 0.000000 0.000000 3.384343 +H 0.000000 0.000000 -1.201030 +H 0.000000 0.000000 -2.183313 + 3 +energy= -1.572736 +H 0.000000 0.000000 3.449181 +H 0.000000 0.000000 -1.309587 +H 0.000000 0.000000 -2.139594 + 3 +energy= -1.584083 +H 0.000000 0.000000 3.549726 +H 0.000000 0.000000 -1.419845 +H 0.000000 0.000000 -2.129882 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 3 -1.343557 -1.138670 -1.584083 -1.086712 0.06650 0.01726 0.02556 0.08662 5.3 + + + it,converged= 3 F + neb: iteration # 4 + neb: using fixed point + neb: ||,= 7.4167994442375831E-002 0.62806368497889309 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839067870 2.34D-05 2.29D-05 5.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583906787016 + One-electron energy = -3.423232495061 + Two-electron energy = 0.882334061582 + Nuclear repulsion energy = 0.956991646463 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5958 + 2 -0.0796 + 3 0.7152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.958495D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544464 1 H s 2 0.544464 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956232D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.151667D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.263247 1 H s 2 -1.263247 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.614343630590 0.000000000000 0.000000000000 + 0.000000000000 68.614343630590 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.693725 0.000000 + + 2 2 0 0 -2.018139 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018139 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732653 -45.455475 68.081605 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.007422 0.000000 0.000000 -0.014788 + 2 H 0.000000 0.000000 2.686303 0.000000 0.000000 0.014788 + 3 H 0.000000 0.000000 -6.693725 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5839067870164270 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5769738360 5.52D-05 5.28D-05 5.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.576973836000 + One-electron energy = -3.312420164580 + Two-electron energy = 0.869485559607 + Nuclear repulsion energy = 0.865960768973 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5532 + 2 -0.0797 + 3 0.6096 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.532392D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.555777 1 H s 2 0.555777 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.966779D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.096427D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.145138 1 H s 2 -1.145138 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.557146640238 0.000000000000 0.000000000000 + 0.000000000000 64.557146640238 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.475794 0.000000 + + 2 2 0 0 -2.030400 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030400 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.676438 -42.585446 64.055909 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.996852 0.000000 0.000000 0.075833 + 2 H 0.000000 0.000000 2.478943 0.000000 0.000000 -0.075833 + 3 H 0.000000 0.000000 -6.475795 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5769738360000871 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5444167581 8.99D-05 8.27D-05 5.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.544416758135 + One-electron energy = -3.155141170564 + Two-electron energy = 0.845656895908 + Nuclear repulsion energy = 0.765067516521 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4984 + 2 -0.0798 + 3 0.4867 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.983585D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.573121 1 H s 2 0.573121 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.980762D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.866959D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.022991 1 H s 2 -1.022991 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.505820857640 0.000000000000 0.000000000000 + 0.000000000000 62.505820857640 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.344841 0.000000 + + 2 2 0 0 -2.045417 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045417 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.594316 -40.906558 62.020510 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.076566 0.000000 0.000000 0.138990 + 2 H 0.000000 0.000000 2.268278 0.000000 0.000000 -0.138990 + 3 H 0.000000 0.000000 -6.344843 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5444167581351285 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4957718914 1.20D-04 1.06D-04 5.7 + 2 -1.4957718381 8.59D-07 7.47D-07 5.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.495771838068 + One-electron energy = -3.002979229117 + Two-electron energy = 0.820438060878 + Nuclear repulsion energy = 0.686769330171 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4474 + 2 -0.0799 + 3 0.3835 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.474277D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.591995 1 H s 2 0.591995 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994510D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.835277D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.933889 1 H s 2 -0.933890 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.454662443714 0.000000000000 0.000000000000 + 0.000000000000 61.454662443714 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.256870 0.000000 + + 2 2 0 0 -2.056354 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056354 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.513685 -39.798019 60.977513 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.190218 0.000000 0.000000 0.164815 + 2 H 0.000000 0.000000 2.066659 0.000000 0.000000 -0.164814 + 3 H 0.000000 0.000000 -6.256877 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.4957718380684391 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.7s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4417161367 1.50D-04 1.27D-04 5.7 + 2 -1.4417161454 8.09D-07 6.86D-07 5.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.441716145438 + One-electron energy = -2.867600179406 + Two-electron energy = 0.797612633662 + Nuclear repulsion energy = 0.628271400306 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4025 + 2 -0.0801 + 3 0.3012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.025059D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.610399 1 H s 2 0.610399 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006115D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.012170D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.871687 1 H s 2 -0.871688 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.925611705395 0.000000000000 0.000000000000 + 0.000000000000 60.925611705395 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.189456 0.000000 + + 2 2 0 0 -2.061087 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061087 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447566 -38.959063 60.452570 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.317075 0.000000 0.000000 0.169157 + 2 H 0.000000 0.000000 1.872397 0.000000 0.000000 -0.169157 + 3 H 0.000000 0.000000 -6.189472 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4417161454381160 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3883121576 7.00D-05 5.72D-05 5.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.388312157619 + One-electron energy = -2.750764825750 + Two-electron energy = 0.778521836697 + Nuclear repulsion energy = 0.583930831433 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3631 + 2 -0.0801 + 3 0.2363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.631366D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.627386 1 H s 2 0.627386 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014684D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.363171D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.827764 1 H s 2 -0.827766 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.695397518356 0.000000000000 0.000000000000 + 0.000000000000 60.695397518356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.131689 0.000000 + + 2 2 0 0 -2.059696 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059696 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401813 -38.247488 60.224144 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.449179 0.000000 0.000000 0.161086 + 2 H 0.000000 0.000000 1.682543 0.000000 0.000000 -0.161086 + 3 H 0.000000 0.000000 -6.131721 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3883121576193642 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3388012211 8.26D-05 6.52D-05 5.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338801221119 + One-electron energy = -2.651926365696 + Two-electron energy = 0.763410849309 + Nuclear repulsion energy = 0.549714295268 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3288 + 2 -0.0802 + 3 0.1854 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.288030D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.642505 1 H s 2 0.642506 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019948D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.853604D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.796158 1 H s 2 -0.796164 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.647099553680 0.000000000000 0.000000000000 + 0.000000000000 60.647099553680 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.077711 -0.000000 + + 2 2 0 0 -2.053328 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053328 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378449 -37.588834 60.176221 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.582772 0.000000 0.000000 0.146557 + 2 H 0.000000 0.000000 1.495005 0.000000 0.000000 -0.146556 + 3 H 0.000000 0.000000 -6.077777 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3388012211190827 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2946899387 9.65D-05 7.37D-05 5.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.294689938726 + One-electron energy = -2.569677731760 + Two-electron energy = 0.752010909450 + Nuclear repulsion energy = 0.522976883585 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2991 + 2 -0.0802 + 3 0.1453 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.990707D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.655591 1 H s 2 0.655593 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021942D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.453313D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.773041 1 H s 2 -0.773051 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.713835933374 0.000000000000 0.000000000000 + 0.000000000000 60.713835933374 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 6.024139 -0.000000 + + 2 2 0 0 -2.043535 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043535 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376956 -36.941304 60.242439 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.715752 0.000000 0.000000 0.129371 + 2 H 0.000000 0.000000 1.308523 0.000000 0.000000 -0.129369 + 3 H 0.000000 0.000000 -6.024275 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2946899387256103 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2564393083 1.11D-04 8.27D-05 5.9 + 2 -1.2564393149 2.14D-06 2.14D-06 5.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.256439314945 + One-electron energy = -2.502270308658 + Two-electron energy = 0.743867676112 + Nuclear repulsion energy = 0.501963317601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2735 + 2 -0.0802 + 3 0.1138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.735194D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.666653 1 H s 2 0.666655 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020942D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999989 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.137864D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.755927 1 H s 2 -0.755949 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.854404675350 0.000000000000 0.000000000000 + 0.000000000000 60.854404675350 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.968856 -0.000000 + + 2 2 0 0 -2.031844 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031844 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.395146 -36.280000 60.381916 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.846818 0.000000 0.000000 0.111811 + 2 H 0.000000 0.000000 1.122324 0.000000 0.000000 -0.111807 + 3 H 0.000000 0.000000 -5.969142 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2564393149447888 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2238929394 1.27D-04 9.21D-05 5.9 + 2 -1.2238929486 6.67D-06 6.64D-06 5.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.223892948578 + One-electron energy = -2.447885486861 + Two-electron energy = 0.738513369398 + Nuclear repulsion energy = 0.485479168884 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2517 + 2 -0.0802 + 3 0.0888 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.517074D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.675806 1 H s 2 0.675809 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017250D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999979 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.880987D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.743162 1 H s 2 -0.743205 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.043418039368 0.000000000000 0.000000000000 + 0.000000000000 61.043418039368 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000037 5.910547 0.000000 + + 2 2 0 0 -2.019536 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019536 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.429520 -35.590465 60.569462 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.975168 0.000000 0.000000 0.095231 + 2 H 0.000000 0.000000 0.935939 0.000000 0.000000 -0.095225 + 3 H 0.000000 0.000000 -5.911107 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2238929485780528 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 5.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 5.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1965506544 1.43D-04 1.01D-04 5.9 + 2 -1.1965506498 2.04D-06 2.01D-06 5.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.196550649794 + One-electron energy = -2.404777825711 + Two-electron energy = 0.735535823671 + Nuclear repulsion energy = 0.472691352246 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2332 + 2 -0.0801 + 3 0.0689 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.331761D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.683219 1 H s 2 0.683233 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011156D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999961 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.891480D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.733610 1 H s 2 -0.733686 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.267408522582 0.000000000000 0.000000000000 + 0.000000000000 61.267408522582 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.848424 -0.000000 + + 2 2 0 0 -2.007560 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.007560 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.475586 -34.865984 60.791713 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.100371 0.000000 0.000000 0.080342 + 2 H 0.000000 0.000000 0.749136 0.000000 0.000000 -0.080330 + 3 H 0.000000 0.000000 -5.849506 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1965506497943168 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1737636361 1.60D-04 1.14D-04 6.0 + 2 -1.1737636316 7.41D-06 7.38D-06 6.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.173763631622 + One-electron energy = -2.371364865808 + Two-electron energy = 0.734593656411 + Nuclear repulsion energy = 0.463007577774 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2175 + 2 -0.0800 + 3 0.0530 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.174802D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.689100 1 H s 2 0.689132 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002871D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999927 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.295560D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.726456 1 H s 2 -0.726593 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.522034683155 0.000000000000 0.000000000000 + 0.000000000000 61.522034683155 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000059 5.782084 -0.000000 + + 2 2 0 0 -1.996545 -0.649480 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.996545 -0.649480 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.528910 -34.105738 61.044363 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.222292 0.000000 0.000000 0.067380 + 2 H 0.000000 0.000000 0.561854 0.000000 0.000000 -0.067358 + 3 H 0.000000 0.000000 -5.784146 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1737636316222224 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1548672081 1.76D-04 1.27D-04 6.0 + 2 -1.1548672016 9.80D-08 9.79D-08 6.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.154867201610 + One-electron energy = -2.346293567067 + Two-electron energy = 0.735421012931 + Nuclear repulsion energy = 0.456005352526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2042 + 2 -0.0799 + 3 0.0401 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.042195D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693667 1 H s 2 0.693720 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992440D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999866 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.006201D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721090 1 H s 2 -0.721351 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.808821961615 0.000000000000 0.000000000000 + 0.000000000000 61.808821961615 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000104 5.711254 -0.000000 + + 2 2 0 0 -1.986845 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.986845 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.585806 -33.312652 61.328923 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.340998 0.000000 0.000000 0.056285 + 2 H 0.000000 0.000000 0.374131 0.000000 0.000000 -0.056246 + 3 H 0.000000 0.000000 -5.715129 0.000000 0.000000 -0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1548672016095791 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1392501178 1.91D-04 1.40D-04 6.1 + 2 -1.1392501105 9.40D-06 9.38D-06 6.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.139250110453 + One-electron energy = -2.328474827852 + Two-electron energy = 0.737834991033 + Nuclear repulsion energy = 0.451389726366 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1931 + 2 -0.0798 + 3 0.0296 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.930535D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697116 1 H s 2 0.697209 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.979250D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999755 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.958456D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717049 1 H s 2 -0.717534 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.132249629385 0.000000000000 0.000000000000 + 0.000000000000 62.132249629385 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000198 5.635518 -0.000000 + + 2 2 0 0 -1.978610 -0.649372 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.978610 -0.649372 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.642585 -32.491588 61.649840 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.456667 0.000000 0.000000 0.046877 + 2 H 0.000000 0.000000 0.186030 0.000000 0.000000 -0.046809 + 3 H 0.000000 0.000000 -5.642696 0.000000 0.000000 -0.000068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1392501104532022 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1263718379 2.07D-04 1.51D-04 6.1 + 2 -1.1263718290 2.93D-07 2.12D-07 6.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.126371829027 + One-electron energy = -2.317069485719 + Two-electron energy = 0.741735892527 + Nuclear repulsion energy = 0.448961764165 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1837 + 2 -0.0796 + 3 0.0210 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.837013D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699613 1 H s 2 0.699793 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961903D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999557 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.104683D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713960 1 H s 2 -0.714831 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.499536065693 0.000000000000 0.000000000000 + 0.000000000000 62.499536065693 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000453 5.554060 -0.000000 + + 2 2 0 0 -1.971850 -0.649253 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.971850 -0.649253 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.696422 -31.648985 62.014274 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.569629 0.000000 0.000000 0.038949 + 2 H 0.000000 0.000000 -0.002448 0.000000 0.000000 -0.038831 + 3 H 0.000000 0.000000 -5.567181 0.000000 0.000000 -0.000118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1263718290266358 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1157946994 2.22D-04 1.63D-04 6.1 + 2 -1.1157946881 4.22D-07 3.11D-07 6.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.115794688126 + One-electron energy = -2.311556712329 + Two-electron energy = 0.747124631353 + Nuclear repulsion energy = 0.448637392850 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1760 + 2 -0.0794 + 3 0.0141 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.759674D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701284 1 H s 2 0.701607 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938403D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999205 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.413728D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711492 1 H s 2 -0.713058 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.909918469324 0.000000000000 0.000000000000 + 0.000000000000 62.909918469324 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000753 5.464977 0.000000 + + 2 2 0 0 -1.966510 -0.649054 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966510 -0.649054 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.746747 -30.789625 62.421470 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.679750 0.000000 0.000000 0.032334 + 2 H 0.000000 0.000000 -0.191089 0.000000 0.000000 -0.032129 + 3 H 0.000000 0.000000 -5.488661 0.000000 0.000000 -0.000204 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1157946881264871 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1071288555 2.40D-04 1.75D-04 6.2 + 2 -1.1071288414 6.16D-07 4.68D-07 6.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107128841439 + One-electron energy = -2.311618967449 + Two-electron energy = 0.754095255604 + Nuclear repulsion energy = 0.450394870405 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1697 + 2 -0.0791 + 3 0.0087 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.697138D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702177 1 H s 2 0.702754 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.905290D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998583 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.665255D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709329 1 H s 2 -0.712116 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.365304235088 0.000000000000 0.000000000000 + 0.000000000000 63.365304235088 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001084 5.364918 -0.000000 + + 2 2 0 0 -1.962496 -0.648732 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962496 -0.648732 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.793378 -29.921152 62.873321 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.787106 0.000000 0.000000 0.026867 + 2 H 0.000000 0.000000 -0.379849 0.000000 0.000000 -0.026508 + 3 H 0.000000 0.000000 -5.407258 0.000000 0.000000 -0.000360 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1071288414392648 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1000498254 2.62D-04 1.90D-04 6.2 + 2 -1.1000498099 9.12D-07 7.06D-07 6.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100049809862 + One-electron energy = -2.317172493965 + Two-electron energy = 0.762846109803 + Nuclear repulsion energy = 0.454276574301 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0786 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648995D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702234 1 H s 2 0.703270 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.857879D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997471 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.588276D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712027 2 H s 1 0.707102 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.870776562558 0.000000000000 0.000000000000 + 0.000000000000 63.870776562558 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001254 5.247890 -0.000000 + + 2 2 0 0 -1.959736 -0.648225 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959736 -0.648225 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.837589 -29.056955 63.374868 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.891940 0.000000 0.000000 0.022391 + 2 H 0.000000 0.000000 -0.568741 0.000000 0.000000 -0.021740 + 3 H 0.000000 0.000000 -5.323199 0.000000 0.000000 -0.000652 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1000498098617522 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0943282393 2.96D-04 2.12D-04 6.2 + 2 -1.0943282292 1.35D-06 1.07D-06 6.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094328229241 + One-electron energy = -2.328512747633 + Two-electron energy = 0.773752122841 + Nuclear repulsion energy = 0.460432395551 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1617 + 2 -0.0779 + 3 0.0021 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.616566D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701200 1 H s 2 0.703097 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.790652D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995429 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.088737D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712972 2 H s 1 0.704290 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.423323554877 0.000000000000 0.000000000000 + 0.000000000000 64.423323554877 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000774 5.101987 -0.000000 + + 2 2 0 0 -1.958250 -0.647458 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958250 -0.647458 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881753 -28.216368 63.923125 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.994103 0.000000 0.000000 0.018756 + 2 H 0.000000 0.000000 -0.757720 0.000000 0.000000 -0.017522 + 3 H 0.000000 0.000000 -5.236383 0.000000 0.000000 -0.001234 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0943282292410350 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0898647678 3.56D-04 2.52D-04 6.3 + 2 -1.0898648944 1.34D-06 1.17D-06 6.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089864894350 + One-electron energy = -2.346532344498 + Two-electron energy = 0.787511268877 + Nuclear repulsion energy = 0.469156181270 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1604 + 2 -0.0770 + 3 0.0018 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.604470D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.702017 2 H s 1 0.698390 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.699245D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991458 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.752590D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715392 2 H s 1 0.699949 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.006939193920 0.000000000000 0.000000000000 + 0.000000000000 65.006939193920 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001466 4.901549 -0.000000 + + 2 2 0 0 -1.958272 -0.646344 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958272 -0.646344 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929051 -27.435195 64.502209 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092866 0.000000 0.000000 0.015817 + 2 H 0.000000 0.000000 -0.946708 0.000000 0.000000 -0.013326 + 3 H 0.000000 0.000000 -5.146158 0.000000 0.000000 -0.002491 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0898648943500009 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0868274064 5.43D-04 3.89D-04 6.3 + 2 -1.0868277865 1.84D-06 1.57D-06 6.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086827786548 + One-electron energy = -2.373702790012 + Two-electron energy = 0.805799420632 + Nuclear repulsion energy = 0.481075582831 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1627 + 2 -0.0759 + 3 0.0052 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.626596D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699421 2 H s 1 0.691690 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.587204D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.982569 3 H s 1 -0.207798 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.234544D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720315 2 H s 1 0.691659 1 H s + 3 0.181218 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.570567635026 0.000000000000 0.000000000000 + 0.000000000000 65.570567635026 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007828 4.574839 0.000000 + + 2 2 0 0 -1.960708 -0.644814 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960708 -0.644814 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981115 -26.800195 65.061462 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.186150 0.000000 0.000000 0.013417 + 2 H 0.000000 0.000000 -1.136193 0.000000 0.000000 -0.007793 + 3 H 0.000000 0.000000 -5.049957 0.000000 0.000000 -0.005623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0868277865484557 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2732649343 6.26D-05 4.87D-05 6.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.273264934340 + One-electron energy = -2.520235855525 + Two-electron energy = 0.741640954801 + Nuclear repulsion energy = 0.505329966384 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2848 + 2 -0.0802 + 3 0.1273 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.847520D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.661824 2 H s 3 0.661826 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015395D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.273384D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.763170 2 H s 3 -0.763158 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.325246395673 0.000000000000 0.000000000000 + 0.000000000000 63.325246395673 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.133296 0.000000 + + 2 2 0 0 -2.037353 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037353 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.384652 -38.268276 62.833574 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.133421 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.277116 0.000000 0.000000 0.119811 + 3 H 0.000000 0.000000 -4.856305 0.000000 0.000000 -0.119813 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2732649343401832 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3353779548 3.31D-05 2.70D-05 6.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.335377954817 + One-electron energy = -2.642532870484 + Two-electron energy = 0.761049204070 + Nuclear repulsion energy = 0.546105711596 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3265 + 2 -0.0802 + 3 0.1821 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.264749D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.643534 2 H s 3 0.643532 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018534D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.820913D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.794219 2 H s 3 -0.794215 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.317088096008 0.000000000000 0.000000000000 + 0.000000000000 61.317088096008 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.110100 -0.000000 + + 2 2 0 0 -2.052708 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052708 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377605 -37.983563 60.841007 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.110164 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.499472 0.000000 0.000000 0.145353 + 3 H 0.000000 0.000000 -4.610692 0.000000 0.000000 -0.145354 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3353779548171647 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3871140254 6.08D-05 4.93D-05 6.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.387114025431 + One-electron energy = -2.747670679257 + Two-electron energy = 0.777825315807 + Nuclear repulsion energy = 0.582731338018 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3623 + 2 -0.0801 + 3 0.2350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.622870D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.627758 2 H s 3 0.627758 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014498D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.349929D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.826914 2 H s 3 -0.826911 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.841997845439 0.000000000000 0.000000000000 + 0.000000000000 60.841997845439 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.138472 0.000000 + + 2 2 0 0 -2.059599 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059599 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.401026 -38.330713 60.369606 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.138504 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.682212 0.000000 0.000000 0.160804 + 3 H 0.000000 0.000000 -4.456292 0.000000 0.000000 -0.160805 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3871140254313765 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4417161268 1.50D-04 1.27D-04 6.4 + 2 -1.4417161355 8.04D-07 6.86D-07 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.441716135549 + One-electron energy = -2.867600149059 + Two-electron energy = 0.797612624993 + Nuclear repulsion energy = 0.628271388517 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4025 + 2 -0.0801 + 3 0.3012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.025059D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610399 2 H s 3 0.610399 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006115D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.012170D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.871688 2 H s 3 -0.871687 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.925612968168 0.000000000000 0.000000000000 + 0.000000000000 60.925612968168 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.189456 0.000000 + + 2 2 0 0 -2.061087 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061087 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447567 -38.959064 60.452572 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.189472 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.872397 0.000000 0.000000 0.169157 + 3 H 0.000000 0.000000 -4.317075 0.000000 0.000000 -0.169157 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4417161355492005 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4957718863 1.20D-04 1.06D-04 6.5 + 2 -1.4957718330 8.58D-07 7.47D-07 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.495771832983 + One-electron energy = -3.002979212498 + Two-electron energy = 0.820438057125 + Nuclear repulsion energy = 0.686769322391 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4474 + 2 -0.0799 + 3 0.3835 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.474277D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.591995 2 H s 3 0.591995 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994510D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.835277D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.933890 2 H s 3 -0.933889 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.454663053915 0.000000000000 0.000000000000 + 0.000000000000 61.454663053915 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.256870 0.000000 + + 2 2 0 0 -2.056354 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056354 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.513685 -39.798019 60.977514 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.256877 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.066659 0.000000 0.000000 0.164814 + 3 H 0.000000 0.000000 -4.190218 0.000000 0.000000 -0.164815 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.4957718329826686 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5444167560 8.99D-05 8.27D-05 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.544416755988 + One-electron energy = -3.155141161504 + Two-electron energy = 0.845656894074 + Nuclear repulsion energy = 0.765067511442 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4984 + 2 -0.0798 + 3 0.4867 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.983585D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573121 2 H s 3 0.573121 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.980762D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.866959D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.022991 2 H s 3 -1.022991 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.505821103520 0.000000000000 0.000000000000 + 0.000000000000 62.505821103520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.344841 0.000000 + + 2 2 0 0 -2.045417 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045417 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.594316 -40.906558 62.020511 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.344843 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.268278 0.000000 0.000000 0.138990 + 3 H 0.000000 0.000000 -4.076566 0.000000 0.000000 -0.138990 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5444167559876818 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5769738356 5.52D-05 5.28D-05 6.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.576973835581 + One-electron energy = -3.312420161042 + Two-electron energy = 0.869485558968 + Nuclear repulsion energy = 0.865960766492 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5532 + 2 -0.0797 + 3 0.6096 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.532392D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555777 2 H s 3 0.555777 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.966779D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.096427D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.145138 2 H s 3 -1.145138 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.557146704310 0.000000000000 0.000000000000 + 0.000000000000 64.557146704310 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.475794 0.000000 + + 2 2 0 0 -2.030400 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030400 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.676438 -42.585446 64.055909 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.475795 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.478943 0.000000 0.000000 0.075833 + 3 H 0.000000 0.000000 -3.996852 0.000000 0.000000 -0.075833 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5769738355811105 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839067868 3.47D-05 3.00D-05 6.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583906786768 + One-electron energy = -3.423232496353 + Two-electron energy = 0.882334061784 + Nuclear repulsion energy = 0.956991647800 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5958 + 2 -0.0796 + 3 0.7152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.958496D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544464 2 H s 3 0.544464 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956232D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.151667D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.263247 2 H s 3 -1.263247 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.614343427491 0.000000000000 0.000000000000 + 0.000000000000 68.614343427491 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.693724 -0.000000 + + 2 2 0 0 -2.018139 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018139 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732653 -45.455475 68.081605 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.693725 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.686303 0.000000 0.000000 -0.014788 + 3 H 0.000000 0.000000 -4.007422 0.000000 0.000000 0.014788 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5839067867684926 + neb: sum0a,sum0b,sum0,sum0_old= 8.3149372651195735E-002 7.2545263302591173E-002 7.2545263302591173E-002 8.3149372651195735E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 36 6.2416832573618575E-002 + + neb: Path Energy # 4 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5839067870164270 + neb: 3 -1.5769738360000871 + neb: 4 -1.5444167581351285 + neb: 5 -1.4957718380684391 + neb: 6 -1.4417161454381160 + neb: 7 -1.3883121576193642 + neb: 8 -1.3388012211190827 + neb: 9 -1.2946899387256103 + neb: 10 -1.2564393149447888 + neb: 11 -1.2238929485780528 + neb: 12 -1.1965506497943168 + neb: 13 -1.1737636316222224 + neb: 14 -1.1548672016095791 + neb: 15 -1.1392501104532022 + neb: 16 -1.1263718290266358 + neb: 17 -1.1157946881264871 + neb: 18 -1.1071288414392648 + neb: 19 -1.1000498098617522 + neb: 20 -1.0943282292410350 + neb: 21 -1.0898648943500009 + neb: 22 -1.0868277865484557 + neb: 23 -1.2732649343401832 + neb: 24 -1.3353779548171647 + neb: 25 -1.3871140254313765 + neb: 26 -1.4417161355492005 + neb: 27 -1.4957718329826686 + neb: 28 -1.5444167559876818 + neb: 29 -1.5769738355811105 + neb: 30 -1.5839067867684926 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : * * + neb: : + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.583907 +H 0.000000 0.000000 2.120635 +H 0.000000 0.000000 1.421530 +H 0.000000 0.000000 -3.542165 + 3 +energy= -1.576974 +H 0.000000 0.000000 2.115042 +H 0.000000 0.000000 1.311800 +H 0.000000 0.000000 -3.426842 + 3 +energy= -1.544417 +H 0.000000 0.000000 2.157225 +H 0.000000 0.000000 1.200320 +H 0.000000 0.000000 -3.357545 + 3 +energy= -1.495772 +H 0.000000 0.000000 2.217367 +H 0.000000 0.000000 1.093629 +H 0.000000 0.000000 -3.310995 + 3 +energy= -1.441716 +H 0.000000 0.000000 2.284497 +H 0.000000 0.000000 0.990830 +H 0.000000 0.000000 -3.275326 + 3 +energy= -1.388312 +H 0.000000 0.000000 2.354403 +H 0.000000 0.000000 0.890363 +H 0.000000 0.000000 -3.244766 + 3 +energy= -1.338801 +H 0.000000 0.000000 2.425098 +H 0.000000 0.000000 0.791122 +H 0.000000 0.000000 -3.216220 + 3 +energy= -1.294690 +H 0.000000 0.000000 2.495467 +H 0.000000 0.000000 0.692440 +H 0.000000 0.000000 -3.187908 + 3 +energy= -1.256439 +H 0.000000 0.000000 2.564825 +H 0.000000 0.000000 0.593908 +H 0.000000 0.000000 -3.158733 + 3 +energy= -1.223893 +H 0.000000 0.000000 2.632744 +H 0.000000 0.000000 0.495277 +H 0.000000 0.000000 -3.128022 + 3 +energy= -1.196551 +H 0.000000 0.000000 2.698999 +H 0.000000 0.000000 0.396425 +H 0.000000 0.000000 -3.095424 + 3 +energy= -1.173764 +H 0.000000 0.000000 2.763517 +H 0.000000 0.000000 0.297320 +H 0.000000 0.000000 -3.060837 + 3 +energy= -1.154867 +H 0.000000 0.000000 2.826333 +H 0.000000 0.000000 0.197982 +H 0.000000 0.000000 -3.024315 + 3 +energy= -1.139250 +H 0.000000 0.000000 2.887543 +H 0.000000 0.000000 0.098443 +H 0.000000 0.000000 -2.985985 + 3 +energy= -1.126372 +H 0.000000 0.000000 2.947319 +H 0.000000 0.000000 -0.001295 +H 0.000000 0.000000 -2.946024 + 3 +energy= -1.115795 +H 0.000000 0.000000 3.005593 +H 0.000000 0.000000 -0.101120 +H 0.000000 0.000000 -2.904473 + 3 +energy= -1.107129 +H 0.000000 0.000000 3.062404 +H 0.000000 0.000000 -0.201007 +H 0.000000 0.000000 -2.861396 + 3 +energy= -1.100050 +H 0.000000 0.000000 3.117879 +H 0.000000 0.000000 -0.300965 +H 0.000000 0.000000 -2.816914 + 3 +energy= -1.094328 +H 0.000000 0.000000 3.171942 +H 0.000000 0.000000 -0.400968 +H 0.000000 0.000000 -2.770974 + 3 +energy= -1.089865 +H 0.000000 0.000000 3.224204 +H 0.000000 0.000000 -0.500976 +H 0.000000 0.000000 -2.723228 + 3 +energy= -1.086828 +H 0.000000 0.000000 3.273569 +H 0.000000 0.000000 -0.601247 +H 0.000000 0.000000 -2.672321 + 3 +energy= -1.273265 +H 0.000000 0.000000 3.245665 +H 0.000000 0.000000 -0.675820 +H 0.000000 0.000000 -2.569845 + 3 +energy= -1.335378 +H 0.000000 0.000000 3.233358 +H 0.000000 0.000000 -0.793486 +H 0.000000 0.000000 -2.439872 + 3 +energy= -1.387114 +H 0.000000 0.000000 3.248355 +H 0.000000 0.000000 -0.890188 +H 0.000000 0.000000 -2.358167 + 3 +energy= -1.441716 +H 0.000000 0.000000 3.275326 +H 0.000000 0.000000 -0.990830 +H 0.000000 0.000000 -2.284497 + 3 +energy= -1.495772 +H 0.000000 0.000000 3.310995 +H 0.000000 0.000000 -1.093629 +H 0.000000 0.000000 -2.217367 + 3 +energy= -1.544417 +H 0.000000 0.000000 3.357545 +H 0.000000 0.000000 -1.200320 +H 0.000000 0.000000 -2.157225 + 3 +energy= -1.576974 +H 0.000000 0.000000 3.426842 +H 0.000000 0.000000 -1.311800 +H 0.000000 0.000000 -2.115042 + 3 +energy= -1.583907 +H 0.000000 0.000000 3.542165 +H 0.000000 0.000000 -1.421530 +H 0.000000 0.000000 -2.120635 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 4 -1.348836 -1.139250 -1.583907 -1.086828 0.06242 0.01613 0.01376 0.04640 6.6 + + + it,converged= 4 F + neb: iteration # 5 + neb: using fixed point + neb: ||,= 8.5198229144907406E-002 0.67269672265411551 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840457962 3.27D-05 3.12D-05 6.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584045796176 + One-electron energy = -3.415900832744 + Two-electron energy = 0.881575956246 + Nuclear repulsion energy = 0.950279080322 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5929 + 2 -0.0796 + 3 0.7076 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.929385D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545181 1 H s 2 0.545181 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956900D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.076376D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.254399 1 H s 2 -1.254399 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.282744135029 0.000000000000 0.000000000000 + 0.000000000000 68.282744135029 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.676473 0.000000 + + 2 2 0 0 -2.018975 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018975 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729050 -45.224817 67.752580 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.005185 0.000000 0.000000 -0.007022 + 2 H 0.000000 0.000000 2.671288 0.000000 0.000000 0.007022 + 3 H 0.000000 0.000000 -6.676473 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840457961755086 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5814421399 7.51D-05 7.27D-05 6.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581442139950 + One-electron energy = -3.358953399611 + Two-electron energy = 0.877991762711 + Nuclear repulsion energy = 0.899519496950 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5680 + 2 -0.0796 + 3 0.6451 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.680093D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551653 1 H s 2 0.551653 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964836D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.451184D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.183460 1 H s 2 -1.183460 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.560610206974 0.000000000000 0.000000000000 + 0.000000000000 63.560610206974 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.430132 0.000000 + + 2 2 0 0 -2.026156 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026156 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.696758 -41.996131 63.067110 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.938667 0.000000 0.000000 0.049575 + 2 H 0.000000 0.000000 2.491466 0.000000 0.000000 -0.049575 + 3 H 0.000000 0.000000 -6.430133 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5814421399496172 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 6.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 6.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5519390015 1.35D-04 1.25D-04 6.9 + 2 -1.5519390069 1.09D-06 1.01D-06 6.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.551939006884 + One-electron energy = -3.189488533495 + Two-electron energy = 0.852970166040 + Nuclear repulsion energy = 0.784579360570 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5082 + 2 -0.0798 + 3 0.5079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.082222D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569765 1 H s 2 0.569765 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.980106D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.078501D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.042802 1 H s 2 -1.042803 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.263598982216 0.000000000000 0.000000000000 + 0.000000000000 61.263598982216 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.285014 0.000000 + + 2 2 0 0 -2.042873 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042873 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609698 -40.150954 60.787933 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.018801 0.000000 0.000000 0.130858 + 2 H 0.000000 0.000000 2.266216 0.000000 0.000000 -0.130857 + 3 H 0.000000 0.000000 -6.285017 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5519390068844201 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5033764965 6.12D-05 5.41D-05 7.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503376496543 + One-electron energy = -3.029130448083 + Two-electron energy = 0.826480479274 + Nuclear repulsion energy = 0.699273472266 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4545 + 2 -0.0799 + 3 0.3972 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.544592D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589247 1 H s 2 0.589247 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994857D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.971666D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.944947 1 H s 2 -0.944947 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.248998122271 0.000000000000 0.000000000000 + 0.000000000000 60.248998122271 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.198056 0.000000 + + 2 2 0 0 -2.055130 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055130 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.524717 -39.065498 59.781210 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.137595 0.000000 0.000000 0.162672 + 2 H 0.000000 0.000000 2.060468 0.000000 0.000000 -0.162672 + 3 H 0.000000 0.000000 -6.198063 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5033764965430594 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4484742145 7.52D-05 6.38D-05 7.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.448474214517 + One-electron energy = -2.887936844046 + Two-electron energy = 0.802518690495 + Nuclear repulsion energy = 0.636943939034 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4078 + 2 -0.0801 + 3 0.3104 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.077627D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.608181 1 H s 2 0.608181 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007217D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.104042D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.878256 1 H s 2 -0.878258 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.815329597063 0.000000000000 0.000000000000 + 0.000000000000 59.815329597063 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.135099 0.000000 + + 2 2 0 0 -2.060848 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060848 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.454731 -38.289143 59.350909 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.269939 0.000000 0.000000 0.169440 + 2 H 0.000000 0.000000 1.865176 0.000000 0.000000 -0.169440 + 3 H 0.000000 0.000000 -6.135116 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4484742145169978 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3940208275 1.60D-04 1.31D-04 7.1 + 2 -1.3940208384 8.28D-07 5.77D-07 7.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.394020838395 + One-electron energy = -2.766898559535 + Two-electron energy = 0.782516228085 + Nuclear repulsion energy = 0.590361493055 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3672 + 2 -0.0802 + 3 0.2427 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.672010D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.625609 1 H s 2 0.625609 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016337D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.426964D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.831893 1 H s 2 -0.831897 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.684555049431 0.000000000000 0.000000000000 + 0.000000000000 59.684555049431 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.082233 0.000000 + + 2 2 0 0 -2.060118 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060118 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405761 -37.643501 59.221150 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.406806 0.000000 0.000000 0.162374 + 2 H 0.000000 0.000000 1.675466 0.000000 0.000000 -0.162374 + 3 H 0.000000 0.000000 -6.082272 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3940208383954129 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3434736648 1.89D-04 1.49D-04 7.1 + 2 -1.3434736814 5.75D-07 4.59D-07 7.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343473681427 + One-electron energy = -2.664867398382 + Two-electron energy = 0.766686595975 + Nuclear repulsion energy = 0.554707120980 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3320 + 2 -0.0802 + 3 0.1899 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.319883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.641098 1 H s 2 0.641099 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021936D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.898709D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.798856 1 H s 2 -0.798863 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.731141067907 0.000000000000 0.000000000000 + 0.000000000000 59.731141067907 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.033032 -0.000000 + + 2 2 0 0 -2.054138 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054138 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379761 -37.047856 59.267374 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.544585 0.000000 0.000000 0.148160 + 2 H 0.000000 0.000000 1.488525 0.000000 0.000000 -0.148159 + 3 H 0.000000 0.000000 -6.033110 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3434736814266406 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.1s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2984258104 2.20D-04 1.68D-04 7.1 + 2 -1.2984258348 1.18D-06 1.17D-06 7.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.298425834806 + One-electron energy = -2.580126385555 + Two-electron energy = 0.754723300147 + Nuclear repulsion energy = 0.526977250603 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3016 + 2 -0.0802 + 3 0.1486 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.015725D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.654495 1 H s 2 0.654496 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024098D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.485595D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.774847 1 H s 2 -0.774859 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.887889732294 0.000000000000 0.000000000000 + 0.000000000000 59.887889732294 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.984026 -0.000000 + + 2 2 0 0 -2.044517 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044517 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376256 -36.459845 59.422905 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.681356 0.000000 0.000000 0.130960 + 2 H 0.000000 0.000000 1.302828 0.000000 0.000000 -0.130958 + 3 H 0.000000 0.000000 -5.984184 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.2984258348055584 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2593692729 1.43D-04 1.06D-04 7.2 + 2 -1.2593692840 1.41D-06 1.41D-06 7.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.259369283953 + One-electron energy = -2.510742575308 + Two-electron energy = 0.746135890230 + Nuclear repulsion energy = 0.505237401126 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2755 + 2 -0.0802 + 3 0.1161 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.754774D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665814 1 H s 2 0.665819 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023077D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.161155D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.757153 1 H s 2 -0.757175 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.114353667748 0.000000000000 0.000000000000 + 0.000000000000 60.114353667748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.933117 -0.000000 + + 2 2 0 0 -2.032847 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032847 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392919 -35.854876 59.647611 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.815942 0.000000 0.000000 0.113234 + 2 H 0.000000 0.000000 1.117485 0.000000 0.000000 -0.113230 + 3 H 0.000000 0.000000 -5.933426 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2593692839527666 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2261523934 1.64D-04 1.19D-04 7.2 + 2 -1.2261524087 7.27D-06 7.24D-06 7.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.226152408717 + One-electron energy = -2.454775708358 + Two-electron energy = 0.740427344270 + Nuclear repulsion energy = 0.488195955371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2532 + 2 -0.0802 + 3 0.0905 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.532298D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.675174 1 H s 2 0.675186 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019226D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.049877D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.744000 1 H s 2 -0.744039 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.385442093423 0.000000000000 0.000000000000 + 0.000000000000 60.385442093423 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 5.878962 0.000000 + + 2 2 0 0 -2.020462 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020462 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.426207 -35.218506 59.916595 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.947607 0.000000 0.000000 0.096425 + 2 H 0.000000 0.000000 0.931954 0.000000 0.000000 -0.096418 + 3 H 0.000000 0.000000 -5.879561 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2261524087165783 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1982671173 1.85D-04 1.31D-04 7.2 + 2 -1.1982671184 7.38D-07 6.18D-07 7.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.198267118419 + One-electron energy = -2.410395146758 + Two-electron energy = 0.737162743554 + Nuclear repulsion energy = 0.474965284786 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2344 + 2 -0.0801 + 3 0.0701 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.343507D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.682759 1 H s 2 0.682775 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012969D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999959 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.014322D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.734175 1 H s 2 -0.734255 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.687266424114 0.000000000000 0.000000000000 + 0.000000000000 60.687266424114 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000005 5.820743 -0.000000 + + 2 2 0 0 -2.008357 -0.649500 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.008357 -0.649500 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.472099 -34.543659 60.216076 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.075946 0.000000 0.000000 0.081299 + 2 H 0.000000 0.000000 0.745944 0.000000 0.000000 -0.081286 + 3 H 0.000000 0.000000 -5.821891 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1982671184187228 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1750502813 2.07D-04 1.48D-04 7.3 + 2 -1.1750502849 3.31D-07 2.41D-07 7.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.175050284927 + One-electron energy = -2.375959172722 + Two-electron energy = 0.735987018668 + Nuclear repulsion energy = 0.464921869127 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2184 + 2 -0.0800 + 3 0.0539 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.183793D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688774 1 H s 2 0.688803 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004450D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999924 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.385140D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.726831 1 H s 2 -0.726980 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.014677599049 0.000000000000 0.000000000000 + 0.000000000000 61.014677599049 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000027 5.758006 -0.000000 + + 2 2 0 0 -1.997194 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.997194 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.525661 -33.828982 60.540945 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.200815 0.000000 0.000000 0.068123 + 2 H 0.000000 0.000000 0.559358 0.000000 0.000000 -0.068100 + 3 H 0.000000 0.000000 -5.760173 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1750502849265834 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1558200420 2.27D-04 1.65D-04 7.3 + 2 -1.1558200460 7.60D-06 7.59D-06 7.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.155820046020 + One-electron energy = -2.350068343671 + Two-electron energy = 0.736624100886 + Nuclear repulsion energy = 0.457624196765 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2049 + 2 -0.0799 + 3 0.0407 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.049025D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693439 1 H s 2 0.693490 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.993681D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999860 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.071746D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721334 1 H s 2 -0.721613 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.368458706130 0.000000000000 0.000000000000 + 0.000000000000 61.368458706130 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000069 5.690435 -0.000000 + + 2 2 0 0 -1.987350 -0.649437 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.987350 -0.649437 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.582881 -33.077012 60.891979 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.322256 0.000000 0.000000 0.056851 + 2 H 0.000000 0.000000 0.372218 0.000000 0.000000 -0.056810 + 3 H 0.000000 0.000000 -5.694473 0.000000 0.000000 -0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1558200460196166 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1399479822 2.47D-04 1.81D-04 7.3 + 2 -1.1399479887 2.82D-07 2.19D-07 7.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.139947988740 + One-electron energy = -2.331595899274 + Two-electron energy = 0.738883318172 + Nuclear repulsion energy = 0.452764592362 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1936 + 2 -0.0798 + 3 0.0301 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.935695D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696953 1 H s 2 0.697055 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.980000D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999746 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.006702D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717207 1 H s 2 -0.717706 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.752632757342 0.000000000000 0.000000000000 + 0.000000000000 61.752632757342 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000233 5.617585 -0.000000 + + 2 2 0 0 -1.978990 -0.649366 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.978990 -0.649366 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.639739 -32.292462 61.273170 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.440431 0.000000 0.000000 0.047300 + 2 H 0.000000 0.000000 0.184586 0.000000 0.000000 -0.047230 + 3 H 0.000000 0.000000 -5.625017 0.000000 0.000000 -0.000070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1399479887399673 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1268787633 2.66D-04 1.95D-04 7.4 + 2 -1.1268787714 4.12D-07 2.95D-07 7.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.126878771427 + One-electron energy = -2.319670888791 + Two-electron energy = 0.742656137093 + Nuclear repulsion energy = 0.450135980271 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1841 + 2 -0.0796 + 3 0.0214 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.840913D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699501 1 H s 2 0.699685 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962293D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999543 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.140639D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714051 1 H s 2 -0.714952 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.173947576098 0.000000000000 0.000000000000 + 0.000000000000 62.173947576098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000447 5.538618 -0.000000 + + 2 2 0 0 -1.972128 -0.649245 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972128 -0.649245 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.694345 -31.481714 61.691214 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.555642 0.000000 0.000000 0.039261 + 2 H 0.000000 0.000000 -0.003521 0.000000 0.000000 -0.039140 + 3 H 0.000000 0.000000 -5.552121 0.000000 0.000000 -0.000120 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1268787714268649 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1161583656 2.85D-04 2.09D-04 7.4 + 2 -1.1161583750 5.78D-07 4.37D-07 7.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116158375031 + One-electron energy = -2.313739021048 + Two-electron energy = 0.747937926223 + Nuclear repulsion energy = 0.449642719793 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1763 + 2 -0.0794 + 3 0.0144 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.762627D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701202 1 H s 2 0.701532 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938340D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999185 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.440956D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711537 1 H s 2 -0.713147 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.633055878878 0.000000000000 0.000000000000 + 0.000000000000 62.633055878878 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000743 5.451671 0.000000 + + 2 2 0 0 -1.966710 -0.649043 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966710 -0.649043 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.745222 -30.650339 62.146758 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.667820 0.000000 0.000000 0.032558 + 2 H 0.000000 0.000000 -0.191896 0.000000 0.000000 -0.032349 + 3 H 0.000000 0.000000 -5.475924 0.000000 0.000000 -0.000208 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1161583750314987 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1073957161 3.08D-04 2.25D-04 7.5 + 2 -1.1073957279 8.35D-07 6.48D-07 7.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107395727899 + One-electron energy = -2.313502953933 + Two-electron energy = 0.754831480834 + Nuclear repulsion energy = 0.451275745200 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1699 + 2 -0.0790 + 3 0.0089 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.699481D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702108 1 H s 2 0.702697 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.904753D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998552 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.884486D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709338 1 H s 2 -0.712190 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.126881314999 0.000000000000 0.000000000000 + 0.000000000000 63.126881314999 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001065 5.353176 -0.000000 + + 2 2 0 0 -1.962644 -0.648716 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962644 -0.648716 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.792330 -29.804154 62.636749 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.776786 0.000000 0.000000 0.027029 + 2 H 0.000000 0.000000 -0.380420 0.000000 0.000000 -0.026663 + 3 H 0.000000 0.000000 -5.396366 0.000000 0.000000 -0.000366 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1073957278986133 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1002501156 3.37D-04 2.44D-04 7.5 + 2 -1.1002501334 1.24D-06 9.76D-07 7.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100250133437 + One-electron energy = -2.318842705335 + Two-electron energy = 0.763528301372 + Nuclear repulsion energy = 0.455064270525 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1651 + 2 -0.0786 + 3 0.0048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.650969D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702165 1 H s 2 0.703220 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.856839D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997423 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.778899D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712100 2 H s 1 0.707079 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.663378492522 0.000000000000 0.000000000000 + 0.000000000000 63.663378492522 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001218 5.237197 -0.000000 + + 2 2 0 0 -1.959852 -0.648205 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959852 -0.648205 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.836963 -28.958125 63.169080 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.882920 0.000000 0.000000 0.022508 + 2 H 0.000000 0.000000 -0.569124 0.000000 0.000000 -0.021845 + 3 H 0.000000 0.000000 -5.313796 0.000000 0.000000 -0.000663 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1002501334372705 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0944869795 3.80D-04 2.73D-04 7.5 + 2 -1.0944870164 1.83D-06 1.48D-06 7.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094487016385 + One-electron energy = -2.330060708065 + Two-electron energy = 0.774410993058 + Nuclear repulsion energy = 0.461162698622 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1618 + 2 -0.0779 + 3 0.0023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.618417D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701115 1 H s 2 0.703044 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.789092D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995351 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.275975D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713057 2 H s 1 0.704229 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.238056910141 0.000000000000 0.000000000000 + 0.000000000000 64.238056910141 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000703 5.091619 -0.000000 + + 2 2 0 0 -1.958352 -0.647431 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958352 -0.647431 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881495 -28.131407 63.739297 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.986001 0.000000 0.000000 0.018842 + 2 H 0.000000 0.000000 -0.757942 0.000000 0.000000 -0.017586 + 3 H 0.000000 0.000000 -5.228060 0.000000 0.000000 -0.001256 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0944870163850884 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.6s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0900043493 4.61D-04 3.26D-04 7.6 + 2 -1.0900045622 2.46D-06 2.13D-06 7.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090004562156 + One-electron energy = -2.348086115402 + Two-electron energy = 0.788201701266 + Nuclear repulsion energy = 0.469879851980 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1607 + 2 -0.0770 + 3 0.0020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.606534D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701949 2 H s 1 0.698259 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.697148D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991312 3 H s 1 -0.150651 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.972865D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715511 2 H s 1 0.699822 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.832338427332 0.000000000000 0.000000000000 + 0.000000000000 64.832338427332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001606 4.890135 -0.000000 + + 2 2 0 0 -1.958385 -0.646309 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958385 -0.646309 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929123 -27.359374 64.328964 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.085195 0.000000 0.000000 0.015882 + 2 H 0.000000 0.000000 -0.946819 0.000000 0.000000 -0.013344 + 3 H 0.000000 0.000000 -5.138375 0.000000 0.000000 -0.002538 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0900045621563708 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.6s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0869749533 7.35D-04 5.23D-04 7.6 + 2 -1.0869756548 4.08D-06 4.01D-06 7.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.086975654759 + One-electron energy = -2.375656488918 + Two-electron energy = 0.806739874956 + Nuclear repulsion energy = 0.481940959204 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1630 + 2 -0.0758 + 3 0.0056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.629944D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699287 2 H s 1 0.691356 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.584380D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.982148 3 H s 1 -0.210079 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.611426D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720547 2 H s 1 0.691302 1 H s + 3 0.183189 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.388395398102 0.000000000000 0.000000000000 + 0.000000000000 65.388395398102 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008167 4.556467 0.000000 + + 2 2 0 0 -1.960908 -0.644761 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960908 -0.644761 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981545 -26.727053 64.880704 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.178348 0.000000 0.000000 0.013460 + 2 H 0.000000 0.000000 -1.136904 0.000000 0.000000 -0.007684 + 3 H 0.000000 0.000000 -5.041445 0.000000 0.000000 -0.005776 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0869756547586245 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.6s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2750981017 5.19D-05 4.30D-05 7.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.275098101708 + One-electron energy = -2.523994020916 + Two-electron energy = 0.742294324485 + Nuclear repulsion energy = 0.506601594722 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2860 + 2 -0.0802 + 3 0.1288 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.859761D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.661294 2 H s 3 0.661296 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015730D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.288449D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.763985 2 H s 3 -0.763973 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.199474543517 0.000000000000 0.000000000000 + 0.000000000000 63.199474543517 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.129472 0.000000 + + 2 2 0 0 -2.037919 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037919 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383756 -38.221381 62.708778 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129597 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.282827 0.000000 0.000000 0.120657 + 3 H 0.000000 0.000000 -4.846770 0.000000 0.000000 -0.120659 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2750981017081344 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3385987162 4.68D-05 3.98D-05 7.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.338598716249 + One-electron energy = -2.650063889168 + Two-electron energy = 0.762621730562 + Nuclear repulsion energy = 0.548843442356 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3287 + 2 -0.0802 + 3 0.1852 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.286651D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642567 2 H s 3 0.642565 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019091D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.851659D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796047 2 H s 3 -0.796043 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.994806181610 0.000000000000 0.000000000000 + 0.000000000000 60.994806181610 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.096372 -0.000000 + + 2 2 0 0 -2.053292 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053292 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378384 -37.815994 60.521228 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096437 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.503644 0.000000 0.000000 0.146485 + 3 H 0.000000 0.000000 -4.592793 0.000000 0.000000 -0.146486 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3385987162493316 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3905726213 1.16D-04 9.43D-05 7.7 + 2 -1.3905726270 4.69D-07 3.39D-07 7.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.390572627031 + One-electron energy = -2.757449611045 + Two-electron energy = 0.780254017826 + Nuclear repulsion energy = 0.586622966188 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3647 + 2 -0.0802 + 3 0.2388 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.647428D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.626683 2 H s 3 0.626683 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015526D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.388292D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.829388 2 H s 3 -0.829385 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.217101398065 0.000000000000 0.000000000000 + 0.000000000000 60.217101398065 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.107941 0.000000 + + 2 2 0 0 -2.059871 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059871 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.403353 -37.956867 59.749561 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.107978 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.677676 0.000000 0.000000 0.161606 + 3 H 0.000000 0.000000 -4.430302 0.000000 0.000000 -0.161607 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3905726270312915 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4472141275 6.84D-05 5.76D-05 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.447214127519 + One-electron energy = -2.884396035581 + Two-electron energy = 0.801734746945 + Nuclear repulsion energy = 0.635447161117 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4068 + 2 -0.0801 + 3 0.3087 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.067765D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.608596 2 H s 3 0.608596 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007161D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.086715D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.877012 2 H s 3 -0.877010 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.952123573532 0.000000000000 0.000000000000 + 0.000000000000 59.952123573532 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.141497 0.000000 + + 2 2 0 0 -2.060900 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060900 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.453373 -38.367688 59.486641 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.141514 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.864656 0.000000 0.000000 0.169402 + 3 H 0.000000 0.000000 -4.276857 0.000000 0.000000 -0.169402 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4472141275190842 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5033764876 6.12D-05 5.41D-05 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503376487575 + One-electron energy = -3.029130418446 + Two-electron energy = 0.826480472823 + Nuclear repulsion energy = 0.699273458048 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4545 + 2 -0.0799 + 3 0.3972 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.544592D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589247 2 H s 3 0.589247 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994857D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.971665D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.944947 2 H s 3 -0.944946 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.248999062794 0.000000000000 0.000000000000 + 0.000000000000 60.248999062794 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.198056 0.000000 + + 2 2 0 0 -2.055130 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055130 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.524717 -39.065499 59.781211 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.198063 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.060468 0.000000 0.000000 0.162672 + 3 H 0.000000 0.000000 -4.137595 0.000000 0.000000 -0.162672 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5033764875751938 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5519389967 1.35D-04 1.25D-04 7.8 + 2 -1.5519390021 1.09D-06 1.01D-06 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.551939002116 + One-electron energy = -3.189488511715 + Two-electron energy = 0.852970161695 + Nuclear repulsion energy = 0.784579347904 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5082 + 2 -0.0798 + 3 0.5079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.082222D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569765 2 H s 3 0.569765 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.980106D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.078501D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042803 2 H s 3 -1.042802 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.263599528917 0.000000000000 0.000000000000 + 0.000000000000 61.263599528917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.285014 0.000000 + + 2 2 0 0 -2.042873 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042873 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.609698 -40.150954 60.787934 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.285017 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.266216 0.000000 0.000000 0.130857 + 3 H 0.000000 0.000000 -4.018801 0.000000 0.000000 -0.130858 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5519390021157846 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 7.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5814421394 7.51D-05 7.27D-05 7.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581442139364 + One-electron energy = -3.358953392040 + Two-electron energy = 0.877991761440 + Nuclear repulsion energy = 0.899519491236 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5680 + 2 -0.0796 + 3 0.6451 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.680093D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551653 2 H s 3 0.551653 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.964836D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.451184D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.183460 2 H s 3 -1.183460 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.560610280782 0.000000000000 0.000000000000 + 0.000000000000 63.560610280782 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.430132 0.000000 + + 2 2 0 0 -2.026156 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026156 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.696758 -41.996131 63.067110 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.430133 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.491466 0.000000 0.000000 0.049575 + 3 H 0.000000 0.000000 -3.938667 0.000000 0.000000 -0.049575 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5814421393644476 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 7.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838607807 3.56D-05 2.81D-05 7.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583860780730 + One-electron energy = -3.425821750018 + Two-electron energy = 0.882958026584 + Nuclear repulsion energy = 0.959002942704 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5965 + 2 -0.0796 + 3 0.7169 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.965200D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544300 2 H s 3 0.544300 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956271D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.169078D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.265302 2 H s 3 -1.265302 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.387804841745 0.000000000000 0.000000000000 + 0.000000000000 68.387804841745 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.682714 -0.000000 + + 2 2 0 0 -2.017946 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017946 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733478 -45.308200 67.856825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.682715 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.682263 0.000000 0.000000 -0.016614 + 3 H 0.000000 0.000000 -4.000452 0.000000 0.000000 0.016614 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5838607807304379 + neb: sum0a,sum0b,sum0,sum0_old= 7.2545263302591173E-002 5.4236759885932628E-002 5.4236759885932628E-002 7.2545263302591173E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 36 5.6778674691855997E-002 + + neb: Path Energy # 5 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840457961755086 + neb: 3 -1.5814421399496172 + neb: 4 -1.5519390068844201 + neb: 5 -1.5033764965430594 + neb: 6 -1.4484742145169978 + neb: 7 -1.3940208383954129 + neb: 8 -1.3434736814266406 + neb: 9 -1.2984258348055584 + neb: 10 -1.2593692839527666 + neb: 11 -1.2261524087165783 + neb: 12 -1.1982671184187228 + neb: 13 -1.1750502849265834 + neb: 14 -1.1558200460196166 + neb: 15 -1.1399479887399673 + neb: 16 -1.1268787714268649 + neb: 17 -1.1161583750314987 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0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584046 +H 0.000000 0.000000 2.119452 +H 0.000000 0.000000 1.413584 +H 0.000000 0.000000 -3.533036 + 3 +energy= -1.581442 +H 0.000000 0.000000 2.084252 +H 0.000000 0.000000 1.318426 +H 0.000000 0.000000 -3.402678 + 3 +energy= -1.551939 +H 0.000000 0.000000 2.126657 +H 0.000000 0.000000 1.199229 +H 0.000000 0.000000 -3.325886 + 3 +energy= -1.503376 +H 0.000000 0.000000 2.189520 +H 0.000000 0.000000 1.090352 +H 0.000000 0.000000 -3.279872 + 3 +energy= -1.448474 +H 0.000000 0.000000 2.259554 +H 0.000000 0.000000 0.987008 +H 0.000000 0.000000 -3.246562 + 3 +energy= -1.394021 +H 0.000000 0.000000 2.331980 +H 0.000000 0.000000 0.886618 +H 0.000000 0.000000 -3.218598 + 3 +energy= -1.343474 +H 0.000000 0.000000 2.404890 +H 0.000000 0.000000 0.787693 +H 0.000000 0.000000 -3.192583 + 3 +energy= -1.298426 +H 0.000000 0.000000 2.477266 +H 0.000000 0.000000 0.689426 +H 0.000000 0.000000 -3.166692 + 3 +energy= -1.259369 +H 0.000000 0.000000 2.548486 +H 0.000000 0.000000 0.591347 +H 0.000000 0.000000 -3.139833 + 3 +energy= -1.226152 +H 0.000000 0.000000 2.618160 +H 0.000000 0.000000 0.493169 +H 0.000000 0.000000 -3.111329 + 3 +energy= -1.198267 +H 0.000000 0.000000 2.686074 +H 0.000000 0.000000 0.394737 +H 0.000000 0.000000 -3.080811 + 3 +energy= -1.175050 +H 0.000000 0.000000 2.752151 +H 0.000000 0.000000 0.296000 +H 0.000000 0.000000 -3.048151 + 3 +energy= -1.155820 +H 0.000000 0.000000 2.816415 +H 0.000000 0.000000 0.196969 +H 0.000000 0.000000 -3.013384 + 3 +energy= -1.139948 +H 0.000000 0.000000 2.878951 +H 0.000000 0.000000 0.097679 +H 0.000000 0.000000 -2.976630 + 3 +energy= -1.126879 +H 0.000000 0.000000 2.939918 +H 0.000000 0.000000 -0.001863 +H 0.000000 0.000000 -2.938055 + 3 +energy= -1.116158 +H 0.000000 0.000000 2.999280 +H 0.000000 0.000000 -0.101547 +H 0.000000 0.000000 -2.897733 + 3 +energy= -1.107396 +H 0.000000 0.000000 3.056942 +H 0.000000 0.000000 -0.201309 +H 0.000000 0.000000 -2.855633 + 3 +energy= -1.100250 +H 0.000000 0.000000 3.113106 +H 0.000000 0.000000 -0.301167 +H 0.000000 0.000000 -2.811939 + 3 +energy= -1.094487 +H 0.000000 0.000000 3.167654 +H 0.000000 0.000000 -0.401085 +H 0.000000 0.000000 -2.766569 + 3 +energy= -1.090005 +H 0.000000 0.000000 3.220145 +H 0.000000 0.000000 -0.501035 +H 0.000000 0.000000 -2.719110 + 3 +energy= -1.086976 +H 0.000000 0.000000 3.269440 +H 0.000000 0.000000 -0.601623 +H 0.000000 0.000000 -2.667817 + 3 +energy= -1.275098 +H 0.000000 0.000000 3.243642 +H 0.000000 0.000000 -0.678843 +H 0.000000 0.000000 -2.564799 + 3 +energy= -1.338599 +H 0.000000 0.000000 3.226094 +H 0.000000 0.000000 -0.795694 +H 0.000000 0.000000 -2.430400 + 3 +energy= -1.390573 +H 0.000000 0.000000 3.232201 +H 0.000000 0.000000 -0.887787 +H 0.000000 0.000000 -2.344414 + 3 +energy= -1.447214 +H 0.000000 0.000000 3.249948 +H 0.000000 0.000000 -0.986733 +H 0.000000 0.000000 -2.263214 + 3 +energy= -1.503376 +H 0.000000 0.000000 3.279873 +H 0.000000 0.000000 -1.090352 +H 0.000000 0.000000 -2.189520 + 3 +energy= -1.551939 +H 0.000000 0.000000 3.325886 +H 0.000000 0.000000 -1.199229 +H 0.000000 0.000000 -2.126657 + 3 +energy= -1.581442 +H 0.000000 0.000000 3.402678 +H 0.000000 0.000000 -1.318426 +H 0.000000 0.000000 -2.084252 + 3 +energy= -1.583861 +H 0.000000 0.000000 3.536339 +H 0.000000 0.000000 -1.419392 +H 0.000000 0.000000 -2.116947 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 5 -1.354776 -1.139948 -1.584046 -1.086976 0.05678 0.01394 0.01581 0.05818 7.9 + + + it,converged= 5 F + neb: iteration # 6 + neb: using fixed point + neb: ||,= 5.0199119749559894E-002 0.34179740352686566 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840363062 3.63D-05 3.45D-05 8.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584036306227 + One-electron energy = -3.417216712742 + Two-electron energy = 0.881942537858 + Nuclear repulsion energy = 0.951237868657 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5932 + 2 -0.0796 + 3 0.7084 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.932296D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545109 1 H s 2 0.545109 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956958D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.083882D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.255278 1 H s 2 -1.255278 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.121825518411 0.000000000000 0.000000000000 + 0.000000000000 68.121825518411 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.668582 0.000000 + + 2 2 0 0 -2.018891 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018891 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729412 -45.119510 67.592911 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.000599 0.000000 0.000000 -0.007787 + 2 H 0.000000 0.000000 2.667983 0.000000 0.000000 0.007787 + 3 H 0.000000 0.000000 -6.668582 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840363062269507 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5828341682 8.54D-05 8.30D-05 8.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582834168248 + One-electron energy = -3.380973779798 + Two-electron energy = 0.881970269910 + Nuclear repulsion energy = 0.916169341640 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5750 + 2 -0.0796 + 3 0.6624 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.750456D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549765 1 H s 2 0.549765 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963916D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.624182D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.202648 1 H s 2 -1.202648 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.087847572751 0.000000000000 0.000000000000 + 0.000000000000 63.087847572751 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.408204 0.000000 + + 2 2 0 0 -2.024128 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024128 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.706131 -41.714610 62.598018 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.911346 0.000000 0.000000 0.035278 + 2 H 0.000000 0.000000 2.496859 0.000000 0.000000 -0.035278 + 3 H 0.000000 0.000000 -6.408205 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5828341682478990 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5564339372 2.99D-05 2.76D-05 8.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.556433937219 + One-electron energy = -3.211547409543 + Two-electron energy = 0.857629235626 + Nuclear repulsion energy = 0.797484236698 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5146 + 2 -0.0798 + 3 0.5217 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.145950D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.567653 1 H s 2 0.567653 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.979626D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.217266D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.056076 1 H s 2 -1.056076 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.490243058775 0.000000000000 0.000000000000 + 0.000000000000 60.490243058775 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.247436 0.000000 + + 2 2 0 0 -2.041181 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041181 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619520 -39.680018 60.020582 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.982448 0.000000 0.000000 0.124953 + 2 H 0.000000 0.000000 2.264991 0.000000 0.000000 -0.124953 + 3 H 0.000000 0.000000 -6.247440 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5564339372192535 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5078457460 1.04D-04 9.19D-05 8.3 + 2 -1.5078457496 7.82D-07 6.96D-07 8.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.507845749616 + One-electron energy = -3.045087854141 + Two-electron energy = 0.830207452823 + Nuclear repulsion energy = 0.707034651702 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4587 + 2 -0.0800 + 3 0.4055 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.587097D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.587606 1 H s 2 0.587606 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995107D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.055067D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.951816 1 H s 2 -0.951817 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.494871248895 0.000000000000 0.000000000000 + 0.000000000000 59.494871248895 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.160762 0.000000 + + 2 2 0 0 -2.054338 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054338 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.531426 -38.604610 59.032939 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.105150 0.000000 0.000000 0.161172 + 2 H 0.000000 0.000000 2.055621 0.000000 0.000000 -0.161172 + 3 H 0.000000 0.000000 -6.160771 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5078457496155764 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4524335964 1.27D-04 1.08D-04 8.3 + 2 -1.4524336026 7.56D-07 6.40D-07 8.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.452433602561 + One-electron energy = -2.900200313997 + Two-electron energy = 0.805529206793 + Nuclear repulsion energy = 0.642237504643 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4109 + 2 -0.0801 + 3 0.3159 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.108803D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.606872 1 H s 2 0.606872 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007960D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.159100D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.882237 1 H s 2 -0.882238 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.123038831734 0.000000000000 0.000000000000 + 0.000000000000 59.123038831734 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.100716 0.000000 + + 2 2 0 0 -2.060663 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060663 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.459069 -37.868464 58.663993 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.241068 0.000000 0.000000 0.169513 + 2 H 0.000000 0.000000 1.859667 0.000000 0.000000 -0.169513 + 3 H 0.000000 0.000000 -6.100735 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4524336025605826 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3973823574 6.17D-05 5.02D-05 8.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397382357394 + One-electron energy = -2.776652952988 + Two-electron energy = 0.784981694719 + Nuclear repulsion energy = 0.594288900876 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3696 + 2 -0.0802 + 3 0.2465 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.696075D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.624558 1 H s 2 0.624558 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017401D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.465083D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.834380 1 H s 2 -0.834384 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.052584821171 0.000000000000 0.000000000000 + 0.000000000000 59.052584821171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.050866 0.000000 + + 2 2 0 0 -2.060336 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060336 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408189 -37.262930 58.594086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.380795 0.000000 0.000000 0.163091 + 2 H 0.000000 0.000000 1.670111 0.000000 0.000000 -0.163090 + 3 H 0.000000 0.000000 -6.050905 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.3973823573939819 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3462493548 7.29D-05 5.72D-05 8.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.346249354819 + One-electron energy = -2.672761044794 + Two-electron energy = 0.768730596521 + Nuclear repulsion energy = 0.557781093454 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3339 + 2 -0.0802 + 3 0.1926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.338848D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.640261 1 H s 2 0.640261 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023208D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.925773D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.800484 1 H s 2 -0.800491 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.154697257003 0.000000000000 0.000000000000 + 0.000000000000 59.154697257003 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 6.004505 -0.000000 + + 2 2 0 0 -2.054598 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054598 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380635 -36.704478 58.695406 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.520984 0.000000 0.000000 0.149092 + 2 H 0.000000 0.000000 1.483600 0.000000 0.000000 -0.149091 + 3 H 0.000000 0.000000 -6.004585 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3462493548190466 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3006695921 8.56D-05 6.51D-05 8.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.300669592142 + One-electron energy = -2.586577457777 + Two-electron energy = 0.756438513747 + Nuclear repulsion energy = 0.529469351888 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3031 + 2 -0.0803 + 3 0.1505 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.030760D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.653836 1 H s 2 0.653837 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025472D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.505118D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.775944 1 H s 2 -0.775957 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.363504817330 0.000000000000 0.000000000000 + 0.000000000000 59.363504817330 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.958190 0.000000 + + 2 2 0 0 -2.045093 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045093 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375907 -36.151326 58.902592 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.659903 0.000000 0.000000 0.131904 + 2 H 0.000000 0.000000 1.298446 0.000000 0.000000 -0.131902 + 3 H 0.000000 0.000000 -5.958350 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3006695921423062 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2611511829 9.95D-05 7.35D-05 8.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.261151182926 + One-electron energy = -2.516047295494 + Two-electron energy = 0.747591024186 + Nuclear repulsion energy = 0.507305088382 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2767 + 2 -0.0802 + 3 0.1175 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.766678D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.665304 1 H s 2 0.665308 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024458D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.175388D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.757905 1 H s 2 -0.757928 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.639885157774 0.000000000000 0.000000000000 + 0.000000000000 59.639885157774 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 5.909869 -0.000000 + + 2 2 0 0 -2.033448 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033448 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391676 -35.579596 59.176826 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.796482 0.000000 0.000000 0.114093 + 2 H 0.000000 0.000000 1.113701 0.000000 0.000000 -0.114090 + 3 H 0.000000 0.000000 -5.910183 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2611511829260957 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2275454304 1.15D-04 8.28D-05 8.5 + 2 -1.2275454199 1.11D-07 7.97D-08 8.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.227545419915 + One-electron energy = -2.459154692634 + Two-electron energy = 0.741672801682 + Nuclear repulsion energy = 0.489936471037 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2542 + 2 -0.0802 + 3 0.0915 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.541679D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.674789 1 H s 2 0.674797 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020591D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999977 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.154360D-02 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.744515 1 H s 2 -0.744560 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.959372126917 0.000000000000 0.000000000000 + 0.000000000000 59.959372126917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000022 5.858199 0.000000 + + 2 2 0 0 -2.021028 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021028 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.424516 -34.975110 59.493833 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.930045 0.000000 0.000000 0.097157 + 2 H 0.000000 0.000000 0.928782 0.000000 0.000000 -0.097150 + 3 H 0.000000 0.000000 -5.858827 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2275454199151223 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1993404239 1.29D-04 9.15D-05 8.6 + 2 -1.1993404128 2.94D-06 2.92D-06 8.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.199340412784 + One-electron energy = -2.414019147152 + Two-electron energy = 0.738236104316 + Nuclear repulsion energy = 0.476442630052 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2351 + 2 -0.0801 + 3 0.0709 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.350846D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.682473 1 H s 2 0.682487 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014187D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999957 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.091325D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.734529 1 H s 2 -0.734615 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.307999416970 0.000000000000 0.000000000000 + 0.000000000000 60.307999416970 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.802377 -0.000000 + + 2 2 0 0 -2.008853 -0.649499 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.008853 -0.649499 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470063 -34.330672 59.839753 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.060211 0.000000 0.000000 0.081895 + 2 H 0.000000 0.000000 0.743360 0.000000 0.000000 -0.081882 + 3 H 0.000000 0.000000 -5.803571 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.1993404127841547 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1758660599 1.44D-04 1.04D-04 8.6 + 2 -1.1758660481 3.30D-06 3.28D-06 8.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.175866048056 + One-electron energy = -2.378965248187 + Two-electron energy = 0.736917484757 + Nuclear repulsion energy = 0.466181715374 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2189 + 2 -0.0801 + 3 0.0544 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.189489D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688566 1 H s 2 0.688594 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005484D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999921 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.442044D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727070 1 H s 2 -0.727227 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.680083287799 0.000000000000 0.000000000000 + 0.000000000000 60.680083287799 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 5.741896 -0.000000 + + 2 2 0 0 -1.997604 -0.649476 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.997604 -0.649476 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.523597 -33.644512 60.208948 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.186833 0.000000 0.000000 0.068593 + 2 H 0.000000 0.000000 0.557305 0.000000 0.000000 -0.068570 + 3 H 0.000000 0.000000 -5.744138 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1758660480561853 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.6s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1564321260 1.60D-04 1.16D-04 8.6 + 2 -1.1564321110 8.40D-08 6.42D-08 8.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.156432110977 + One-electron energy = -2.352570114033 + Two-electron energy = 0.737436174113 + Nuclear repulsion energy = 0.458701828944 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2053 + 2 -0.0799 + 3 0.0411 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.053411D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693288 1 H s 2 0.693345 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994427D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999856 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.113926D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721495 1 H s 2 -0.721779 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.075769769098 0.000000000000 0.000000000000 + 0.000000000000 61.075769769098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000096 5.676403 -0.000000 + + 2 2 0 0 -1.987674 -0.649435 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.987674 -0.649435 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.580735 -32.918763 60.601563 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.309938 0.000000 0.000000 0.057213 + 2 H 0.000000 0.000000 0.370621 0.000000 0.000000 -0.057172 + 3 H 0.000000 0.000000 -5.680560 0.000000 0.000000 -0.000041 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1564321109770317 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1404017088 1.73D-04 1.27D-04 8.7 + 2 -1.1404016920 8.71D-06 8.69D-06 8.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.140401691960 + One-electron energy = -2.333685532028 + Two-electron energy = 0.739594977932 + Nuclear repulsion energy = 0.453688862136 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1939 + 2 -0.0798 + 3 0.0304 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.939051D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696851 1 H s 2 0.696950 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.980588D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999739 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.038133D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717305 1 H s 2 -0.717824 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.498567702765 0.000000000000 0.000000000000 + 0.000000000000 61.498567702765 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000192 5.605424 -0.000000 + + 2 2 0 0 -1.979237 -0.649362 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.979237 -0.649362 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.638256 -32.157875 61.021078 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.429667 0.000000 0.000000 0.047574 + 2 H 0.000000 0.000000 0.183368 0.000000 0.000000 -0.047503 + 3 H 0.000000 0.000000 -5.613035 0.000000 0.000000 -0.000071 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1404016919597273 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1272118717 1.87D-04 1.37D-04 8.7 + 2 -1.1272118522 2.53D-07 1.89D-07 8.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.127211852213 + One-electron energy = -2.321429435224 + Two-electron energy = 0.743285760094 + Nuclear repulsion energy = 0.450931822916 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1843 + 2 -0.0796 + 3 0.0216 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.843479D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699426 1 H s 2 0.699614 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962540D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999533 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.164339D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714111 1 H s 2 -0.715033 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.954745746584 0.000000000000 0.000000000000 + 0.000000000000 61.954745746584 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000442 5.528089 -0.000000 + + 2 2 0 0 -1.972312 -0.649239 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972312 -0.649239 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.692991 -31.368057 61.473714 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.546299 0.000000 0.000000 0.039465 + 2 H 0.000000 0.000000 -0.004435 0.000000 0.000000 -0.039343 + 3 H 0.000000 0.000000 -5.541864 0.000000 0.000000 -0.000122 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1272118522127990 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1163992534 2.00D-04 1.47D-04 8.7 + 2 -1.1163992300 3.80D-07 2.76D-07 8.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116399230049 + One-electron energy = -2.315223357969 + Two-electron energy = 0.748496411108 + Nuclear repulsion energy = 0.450327716812 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1765 + 2 -0.0794 + 3 0.0146 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.764589D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701146 1 H s 2 0.701481 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938278D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999170 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.459080D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711566 1 H s 2 -0.713207 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.445957804891 0.000000000000 0.000000000000 + 0.000000000000 62.445957804891 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000736 5.442569 0.000000 + + 2 2 0 0 -1.966843 -0.649035 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966843 -0.649035 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.744222 -30.555415 61.961112 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.659811 0.000000 0.000000 0.032706 + 2 H 0.000000 0.000000 -0.192584 0.000000 0.000000 -0.032495 + 3 H 0.000000 0.000000 -5.467226 0.000000 0.000000 -0.000211 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1163992300488521 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1075746508 2.17D-04 1.58D-04 8.8 + 2 -1.1075746231 5.65D-07 4.25D-07 8.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107574623108 + One-electron energy = -2.314795375082 + Two-electron energy = 0.755340127010 + Nuclear repulsion energy = 0.451880624963 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1701 + 2 -0.0790 + 3 0.0090 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.701059D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702060 1 H s 2 0.702658 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.904366D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998530 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.032572D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709344 1 H s 2 -0.712241 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.964643503625 0.000000000000 0.000000000000 + 0.000000000000 62.964643503625 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001052 5.345093 -0.000000 + + 2 2 0 0 -1.962744 -0.648705 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962744 -0.648705 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.791638 -29.723965 62.475771 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.769798 0.000000 0.000000 0.027138 + 2 H 0.000000 0.000000 -0.380911 0.000000 0.000000 -0.026767 + 3 H 0.000000 0.000000 -5.388887 0.000000 0.000000 -0.000371 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1075746231083061 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1003861236 2.37D-04 1.71D-04 8.8 + 2 -1.1003860920 8.32D-07 6.38D-07 8.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100386092028 + One-electron energy = -2.319996828285 + Two-electron energy = 0.764001982660 + Nuclear repulsion energy = 0.455608753597 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0786 + 3 0.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652318D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702117 1 H s 2 0.703186 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.856110D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997389 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.909595D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712151 2 H s 1 0.707062 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.521309791993 0.000000000000 0.000000000000 + 0.000000000000 63.521309791993 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001191 5.229794 -0.000000 + + 2 2 0 0 -1.959931 -0.648190 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959931 -0.648190 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.836549 -28.890050 63.028115 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.876762 0.000000 0.000000 0.022587 + 2 H 0.000000 0.000000 -0.569455 0.000000 0.000000 -0.021916 + 3 H 0.000000 0.000000 -5.307307 0.000000 0.000000 -0.000671 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1003860920279014 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 8.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0945964116 2.68D-04 1.91D-04 8.9 + 2 -1.0945963816 1.19D-06 9.41D-07 8.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094596381614 + One-electron energy = -2.331138623594 + Two-electron energy = 0.774871104629 + Nuclear repulsion energy = 0.461671137351 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1620 + 2 -0.0779 + 3 0.0024 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619701D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701056 1 H s 2 0.703007 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.788011D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995295 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.406365D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713118 2 H s 1 0.704185 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.110096400330 0.000000000000 0.000000000000 + 0.000000000000 64.110096400330 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000650 5.084389 -0.000000 + + 2 2 0 0 -1.958423 -0.647412 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958423 -0.647412 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881328 -28.072532 63.612330 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.980414 0.000000 0.000000 0.018901 + 2 H 0.000000 0.000000 -0.758133 0.000000 0.000000 -0.017629 + 3 H 0.000000 0.000000 -5.222280 0.000000 0.000000 -0.001272 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0945963816144539 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0901014823 3.29D-04 2.33D-04 8.9 + 2 -1.0901015912 1.38D-06 1.18D-06 8.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090101591206 + One-electron energy = -2.349180743812 + Two-electron energy = 0.788689855250 + Nuclear repulsion energy = 0.470389297357 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1608 + 2 -0.0770 + 3 0.0021 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.607986D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701900 2 H s 1 0.698165 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.695706D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991207 3 H s 1 -0.151512 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.128734D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715596 2 H s 1 0.699730 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.710713235270 0.000000000000 0.000000000000 + 0.000000000000 64.710713235270 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001716 4.882061 -0.000000 + + 2 2 0 0 -1.958464 -0.646284 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958464 -0.646284 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929190 -27.306350 64.208283 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.079864 0.000000 0.000000 0.015926 + 2 H 0.000000 0.000000 -0.946947 0.000000 0.000000 -0.013354 + 3 H 0.000000 0.000000 -5.132917 0.000000 0.000000 -0.002572 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0901015912062291 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 8.9s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0870798019 5.33D-04 3.81D-04 8.9 + 2 -1.0870801749 1.87D-06 1.57D-06 8.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087080174927 + One-electron energy = -2.377053320326 + Two-electron energy = 0.807415503789 + Nuclear repulsion energy = 0.482557641610 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1632 + 2 -0.0758 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.632361D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699189 2 H s 1 0.691111 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.582495D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.981836 3 H s 1 -0.211746 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.885062D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720717 2 H s 1 0.691039 1 H s + 3 0.184630 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.260383132286 0.000000000000 0.000000000000 + 0.000000000000 65.260383132286 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008433 4.543156 0.000000 + + 2 2 0 0 -1.961054 -0.644723 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961054 -0.644723 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981858 -26.675689 64.753686 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.172882 0.000000 0.000000 0.013490 + 2 H 0.000000 0.000000 -1.137471 0.000000 0.000000 -0.007600 + 3 H 0.000000 0.000000 -5.035412 0.000000 0.000000 -0.005890 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0870801749268886 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2763461966 3.74D-05 3.34D-05 9.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276346196634 + One-electron energy = -2.526399383993 + Two-electron energy = 0.742662896047 + Nuclear repulsion energy = 0.507390291312 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2868 + 2 -0.0802 + 3 0.1299 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.868095D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.660933 2 H s 3 0.660934 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015868D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.298739D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.764543 2 H s 3 -0.764531 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.150856386740 0.000000000000 0.000000000000 + 0.000000000000 63.150856386740 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.128847 0.000000 + + 2 2 0 0 -2.038300 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038300 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383173 -38.213703 62.660538 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.128970 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.287674 0.000000 0.000000 0.121230 + 3 H 0.000000 0.000000 -4.841297 0.000000 0.000000 -0.121232 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2763461966340668 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3404134502 4.05D-05 3.63D-05 9.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.340413450200 + One-electron energy = -2.653968720865 + Two-electron energy = 0.763337797992 + Nuclear repulsion energy = 0.550217472673 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3299 + 2 -0.0802 + 3 0.1869 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.299010D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642021 2 H s 3 0.642020 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019194D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.869098D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797088 2 H s 3 -0.797084 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.896902382793 0.000000000000 0.000000000000 + 0.000000000000 60.896902382793 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.093144 0.000000 + + 2 2 0 0 -2.053612 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053612 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378867 -37.776639 60.424084 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093208 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.508211 0.000000 0.000000 0.147114 + 3 H 0.000000 0.000000 -4.584997 0.000000 0.000000 -0.147115 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3404134501999134 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3923155791 1.80D-05 1.49D-05 9.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.392315579130 + One-electron energy = -2.762101457304 + Two-electron energy = 0.781336939569 + Nuclear repulsion energy = 0.588448938605 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3660 + 2 -0.0802 + 3 0.2408 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.659841D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.626140 2 H s 3 0.626140 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015866D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.407785D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.830651 2 H s 3 -0.830648 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.975859968375 0.000000000000 0.000000000000 + 0.000000000000 59.975859968375 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.096482 0.000000 + + 2 2 0 0 -2.059999 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059999 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404558 -37.817017 59.510193 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096519 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.677332 0.000000 0.000000 0.161998 + 3 H 0.000000 0.000000 -4.419186 0.000000 0.000000 -0.161999 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3923155791298876 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4495309812 1.04D-04 8.77D-05 9.1 + 2 -1.4495309853 6.09D-07 5.13D-07 9.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.449530985343 + One-electron energy = -2.891742055901 + Two-electron energy = 0.803589646779 + Nuclear repulsion energy = 0.638621423779 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4086 + 2 -0.0801 + 3 0.3119 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.085919D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607832 2 H s 3 0.607832 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007710D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.118647D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.879311 2 H s 3 -0.879309 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.494933465604 0.000000000000 0.000000000000 + 0.000000000000 59.494933465604 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.118616 0.000000 + + 2 2 0 0 -2.060802 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060802 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.455877 -38.087184 59.033000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.118635 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.860054 0.000000 0.000000 0.169466 + 3 H 0.000000 0.000000 -4.258581 0.000000 0.000000 -0.169466 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4495309853432499 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5071371685 1.01D-04 8.91D-05 9.1 + 2 -1.5071371719 7.62D-07 6.76D-07 9.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.507137171899 + One-electron energy = -3.042716893835 + Two-electron energy = 0.829701934748 + Nuclear repulsion energy = 0.705877787188 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4580 + 2 -0.0800 + 3 0.4042 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.580296D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.587868 2 H s 3 0.587868 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995152D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.041673D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.950708 2 H s 3 -0.950707 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.567875977200 0.000000000000 0.000000000000 + 0.000000000000 59.567875977200 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.164193 0.000000 + + 2 2 0 0 -2.054467 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054467 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.530351 -38.646893 59.105376 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.164202 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.055140 0.000000 0.000000 0.161423 + 3 H 0.000000 0.000000 -4.109062 0.000000 0.000000 -0.161423 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5071371718989470 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5564339315 2.99D-05 2.76D-05 9.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.556433931495 + One-electron energy = -3.211547381986 + Two-electron energy = 0.857629230231 + Nuclear repulsion energy = 0.797484220260 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5146 + 2 -0.0798 + 3 0.5217 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.145950D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.567653 2 H s 3 0.567653 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.979626D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.217266D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.056076 2 H s 3 -1.056076 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.490243679969 0.000000000000 0.000000000000 + 0.000000000000 60.490243679969 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.247436 0.000000 + + 2 2 0 0 -2.041181 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041181 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619520 -39.680019 60.020583 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.247440 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.264991 0.000000 0.000000 0.124953 + 3 H 0.000000 0.000000 -3.982448 0.000000 0.000000 -0.124953 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5564339314952678 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5828492690 8.51D-05 8.27D-05 9.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582849268951 + One-electron energy = -3.381222159569 + Two-electron energy = 0.882001387047 + Nuclear repulsion energy = 0.916371503571 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5751 + 2 -0.0796 + 3 0.6626 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.751388D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549740 2 H s 3 0.549740 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963893D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.626491D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.202906 2 H s 3 -1.202906 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.094139108754 0.000000000000 0.000000000000 + 0.000000000000 63.094139108754 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.408560 0.000000 + + 2 2 0 0 -2.024101 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024101 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.706254 -41.719176 62.604261 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.408561 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.497252 0.000000 0.000000 0.035080 + 3 H 0.000000 0.000000 -3.911309 0.000000 0.000000 -0.035080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5828492689513867 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.2s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839581797 3.62D-05 2.61D-05 9.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583958179716 + One-electron energy = -3.421828803625 + Two-electron energy = 0.882491993590 + Nuclear repulsion energy = 0.955378630320 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5950 + 2 -0.0796 + 3 0.7129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.949880D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544676 2 H s 3 0.544675 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956592D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.129332D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.260615 2 H s 3 -1.260615 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.260123598540 0.000000000000 0.000000000000 + 0.000000000000 68.260123598540 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.675950 -0.000000 + + 2 2 0 0 -2.018386 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018386 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731590 -45.217834 67.730135 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.675950 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.675529 0.000000 0.000000 -0.012462 + 3 H 0.000000 0.000000 -4.000421 0.000000 0.000000 0.012462 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5839581797155675 + neb: sum0a,sum0b,sum0,sum0_old= 5.4236759885932628E-002 4.4626275602080080E-002 4.4626275602080080E-002 5.4236759885932628E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 36 5.3037268546961530E-002 + + neb: Path Energy # 6 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840363062269507 + neb: 3 -1.5828341682478990 + neb: 4 -1.5564339372192535 + neb: 5 -1.5078457496155764 + neb: 6 -1.4524336025605826 + neb: 7 -1.3973823573939819 + neb: 8 -1.3462493548190466 + neb: 9 -1.3006695921423062 + neb: 10 -1.2611511829260957 + neb: 11 -1.2275454199151223 + neb: 12 -1.1993404127841547 + neb: 13 -1.1758660480561853 + neb: 14 -1.1564321109770317 + neb: 15 -1.1404016919597273 + neb: 16 -1.1272118522127990 + neb: 17 -1.1163992300488521 + neb: 18 -1.1075746231083061 + neb: 19 -1.1003860920279014 + neb: 20 -1.0945963816144539 + neb: 21 -1.0901015912062291 + neb: 22 -1.0870801749268886 + neb: 23 -1.2763461966340668 + neb: 24 -1.3404134501999134 + neb: 25 -1.3923155791298876 + neb: 26 -1.4495309853432499 + neb: 27 -1.5071371718989470 + neb: 28 -1.5564339314952678 + neb: 29 -1.5828492689513867 + neb: 30 -1.5839581797155675 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584036 +H 0.000000 0.000000 2.117025 +H 0.000000 0.000000 1.411835 +H 0.000000 0.000000 -3.528860 + 3 +energy= -1.582834 +H 0.000000 0.000000 2.069794 +H 0.000000 0.000000 1.321280 +H 0.000000 0.000000 -3.391075 + 3 +energy= -1.556434 +H 0.000000 0.000000 2.107420 +H 0.000000 0.000000 1.198581 +H 0.000000 0.000000 -3.306001 + 3 +energy= -1.507846 +H 0.000000 0.000000 2.172351 +H 0.000000 0.000000 1.087788 +H 0.000000 0.000000 -3.260138 + 3 +energy= -1.452434 +H 0.000000 0.000000 2.244276 +H 0.000000 0.000000 0.984093 +H 0.000000 0.000000 -3.228369 + 3 +energy= -1.397382 +H 0.000000 0.000000 2.318216 +H 0.000000 0.000000 0.883784 +H 0.000000 0.000000 -3.202000 + 3 +energy= -1.346249 +H 0.000000 0.000000 2.392401 +H 0.000000 0.000000 0.785087 +H 0.000000 0.000000 -3.177488 + 3 +energy= -1.300670 +H 0.000000 0.000000 2.465914 +H 0.000000 0.000000 0.687108 +H 0.000000 0.000000 -3.153022 + 3 +energy= -1.261151 +H 0.000000 0.000000 2.538188 +H 0.000000 0.000000 0.589345 +H 0.000000 0.000000 -3.127533 + 3 +energy= -1.227545 +H 0.000000 0.000000 2.608866 +H 0.000000 0.000000 0.491490 +H 0.000000 0.000000 -3.100356 + 3 +energy= -1.199340 +H 0.000000 0.000000 2.677747 +H 0.000000 0.000000 0.393369 +H 0.000000 0.000000 -3.071116 + 3 +energy= -1.175866 +H 0.000000 0.000000 2.744753 +H 0.000000 0.000000 0.294913 +H 0.000000 0.000000 -3.039666 + 3 +energy= -1.156432 +H 0.000000 0.000000 2.809897 +H 0.000000 0.000000 0.196124 +H 0.000000 0.000000 -3.006021 + 3 +energy= -1.140402 +H 0.000000 0.000000 2.873255 +H 0.000000 0.000000 0.097034 +H 0.000000 0.000000 -2.970289 + 3 +energy= -1.127212 +H 0.000000 0.000000 2.934974 +H 0.000000 0.000000 -0.002347 +H 0.000000 0.000000 -2.932627 + 3 +energy= -1.116399 +H 0.000000 0.000000 2.995042 +H 0.000000 0.000000 -0.101911 +H 0.000000 0.000000 -2.893131 + 3 +energy= -1.107575 +H 0.000000 0.000000 3.053245 +H 0.000000 0.000000 -0.201569 +H 0.000000 0.000000 -2.851675 + 3 +energy= -1.100386 +H 0.000000 0.000000 3.109847 +H 0.000000 0.000000 -0.301342 +H 0.000000 0.000000 -2.808505 + 3 +energy= -1.094596 +H 0.000000 0.000000 3.164697 +H 0.000000 0.000000 -0.401187 +H 0.000000 0.000000 -2.763511 + 3 +energy= -1.090102 +H 0.000000 0.000000 3.217324 +H 0.000000 0.000000 -0.501103 +H 0.000000 0.000000 -2.716221 + 3 +energy= -1.087080 +H 0.000000 0.000000 3.266547 +H 0.000000 0.000000 -0.601923 +H 0.000000 0.000000 -2.664624 + 3 +energy= -1.276346 +H 0.000000 0.000000 3.243310 +H 0.000000 0.000000 -0.681407 +H 0.000000 0.000000 -2.561903 + 3 +energy= -1.340413 +H 0.000000 0.000000 3.224386 +H 0.000000 0.000000 -0.798110 +H 0.000000 0.000000 -2.426275 + 3 +energy= -1.392316 +H 0.000000 0.000000 3.226137 +H 0.000000 0.000000 -0.887606 +H 0.000000 0.000000 -2.338532 + 3 +energy= -1.449531 +H 0.000000 0.000000 3.237841 +H 0.000000 0.000000 -0.984298 +H 0.000000 0.000000 -2.253543 + 3 +energy= -1.507137 +H 0.000000 0.000000 3.261954 +H 0.000000 0.000000 -1.087533 +H 0.000000 0.000000 -2.174421 + 3 +energy= -1.556434 +H 0.000000 0.000000 3.306001 +H 0.000000 0.000000 -1.198581 +H 0.000000 0.000000 -2.107420 + 3 +energy= -1.582849 +H 0.000000 0.000000 3.391263 +H 0.000000 0.000000 -1.321488 +H 0.000000 0.000000 -2.069775 + 3 +energy= -1.583958 +H 0.000000 0.000000 3.532759 +H 0.000000 0.000000 -1.415829 +H 0.000000 0.000000 -2.116931 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 6 -1.358271 -1.140402 -1.584036 -1.087080 0.05304 0.01265 0.00932 0.03635 9.2 + + + it,converged= 6 F + neb: iteration # 7 + neb: using fixed point + neb: ||,= 4.7285555980431458E-002 0.29279950944072380 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840338324 3.90D-05 3.70D-05 9.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584033832373 + One-electron energy = -3.417766458117 + Two-electron energy = 0.882145773261 + Nuclear repulsion energy = 0.951586852483 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5933 + 2 -0.0796 + 3 0.7086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.933009D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545092 1 H s 2 0.545092 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957022D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.085722D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.255493 1 H s 2 -1.255493 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.007019482225 0.000000000000 0.000000000000 + 0.000000000000 68.007019482225 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.662906 0.000000 + + 2 2 0 0 -2.018870 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018870 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729500 -45.043845 67.478996 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.997604 0.000000 0.000000 -0.007975 + 2 H 0.000000 0.000000 2.665303 0.000000 0.000000 0.007975 + 3 H 0.000000 0.000000 -6.662906 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840338323732548 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.5s + + + Loading old vectors from job with title : + + + + + 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 = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5835862925 9.30D-05 9.06D-05 9.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583586292479 + One-electron energy = -3.398438554380 + Two-electron energy = 0.885070957689 + Nuclear repulsion energy = 0.929781304212 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5807 + 2 -0.0796 + 3 0.6765 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.806811D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.548288 1 H s 2 0.548288 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963156D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.764674D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.218476 1 H s 2 -1.218476 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.740383335656 0.000000000000 0.000000000000 + 0.000000000000 62.740383335656 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.392129 0.000000 + + 2 2 0 0 -2.022503 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022503 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.713492 -41.508850 62.253252 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.890421 0.000000 0.000000 0.022914 + 2 H 0.000000 0.000000 2.501709 0.000000 0.000000 -0.022914 + 3 H 0.000000 0.000000 -6.392130 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5835862924791930 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5606624604 6.10D-05 5.69D-05 9.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560662460392 + One-electron energy = -3.233669812463 + Two-electron energy = 0.862272057285 + Nuclear repulsion energy = 0.810735294785 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5210 + 2 -0.0798 + 3 0.5359 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.210159D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565568 1 H s 2 0.565568 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.979108D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.358780D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.069836 1 H s 2 -1.069837 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.731619021872 0.000000000000 0.000000000000 + 0.000000000000 59.731619021872 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.210314 0.000000 + + 2 2 0 0 -2.039445 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039445 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.629309 -39.217557 59.267848 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.946523 0.000000 0.000000 0.118446 + 2 H 0.000000 0.000000 2.263794 0.000000 0.000000 -0.118446 + 3 H 0.000000 0.000000 -6.210317 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5606624603920904 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5120400366 4.51D-05 3.98D-05 9.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.512040036595 + One-electron energy = -3.060519214667 + Two-electron energy = 0.833843962211 + Nuclear repulsion energy = 0.714635215861 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4628 + 2 -0.0800 + 3 0.4136 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.627876D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.586047 1 H s 2 0.586047 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995376D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.135749D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.958540 1 H s 2 -0.958540 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.750081078321 0.000000000000 0.000000000000 + 0.000000000000 58.750081078321 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.123546 0.000000 + + 2 2 0 0 -2.053543 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053543 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.537888 -38.147441 58.293931 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.073467 0.000000 0.000000 0.159584 + 2 H 0.000000 0.000000 2.050089 0.000000 0.000000 -0.159584 + 3 H 0.000000 0.000000 -6.123556 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5120400365946221 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4561277434 5.53D-05 4.67D-05 9.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.456127743420 + One-electron energy = -2.911929043052 + Two-electron energy = 0.808454021876 + Nuclear repulsion energy = 0.647347277756 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4138 + 2 -0.0801 + 3 0.3211 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.138160D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.605645 1 H s 2 0.605645 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008726D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.211330D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.886043 1 H s 2 -0.886045 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.439137914429 0.000000000000 0.000000000000 + 0.000000000000 58.439137914429 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 6.066364 0.000000 + + 2 2 0 0 -2.060460 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060460 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.463212 -37.450508 57.985402 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.212997 0.000000 0.000000 0.169516 + 2 H 0.000000 0.000000 1.853387 0.000000 0.000000 -0.169516 + 3 H 0.000000 0.000000 -6.066384 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4561277434204474 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4005341640 1.28D-04 1.04D-04 9.7 + 2 -1.4005341710 5.22D-07 4.23D-07 9.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400534170958 + One-electron energy = -2.786020060151 + Two-electron energy = 0.787394238784 + Nuclear repulsion energy = 0.598091650410 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3719 + 2 -0.0802 + 3 0.2501 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.718731D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.623570 1 H s 2 0.623571 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018511D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.501211D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.836750 1 H s 2 -0.836754 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.425554259462 0.000000000000 0.000000000000 + 0.000000000000 58.425554259462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 6.019375 0.000000 + + 2 2 0 0 -2.060521 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060521 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410527 -36.882877 57.971924 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.355408 0.000000 0.000000 0.163733 + 2 H 0.000000 0.000000 1.664011 0.000000 0.000000 -0.163732 + 3 H 0.000000 0.000000 -6.019419 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4005341709579142 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3488731708 1.51D-04 1.19D-04 9.8 + 2 -1.3488731814 3.19D-07 2.45D-07 9.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.348873181368 + One-electron energy = -2.680409306670 + Two-electron energy = 0.770752477010 + Nuclear repulsion energy = 0.560783648291 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3357 + 2 -0.0802 + 3 0.1952 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.356807D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.639468 1 H s 2 0.639469 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024533D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.951548D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.802041 1 H s 2 -0.802048 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.578984885052 0.000000000000 0.000000000000 + 0.000000000000 58.578984885052 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.975664 -0.000000 + + 2 2 0 0 -2.055019 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055019 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381513 -36.359067 58.124163 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.497796 0.000000 0.000000 0.149957 + 2 H 0.000000 0.000000 1.477959 0.000000 0.000000 -0.149956 + 3 H 0.000000 0.000000 -5.975754 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3488731813681554 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.8s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3028112731 1.78D-04 1.35D-04 9.8 + 2 -1.3028112889 2.66D-07 2.56D-07 9.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.302811288946 + One-electron energy = -2.592898113575 + Two-electron energy = 0.758156187477 + Nuclear repulsion energy = 0.531930637153 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3045 + 2 -0.0803 + 3 0.1524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.045121D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.653206 1 H s 2 0.653208 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026904D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.523852D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.777000 1 H s 2 -0.777014 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.835790510921 0.000000000000 0.000000000000 + 0.000000000000 58.835790510921 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.931856 0.000000 + + 2 2 0 0 -2.045634 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045634 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375599 -35.838404 58.378975 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.638655 0.000000 0.000000 0.132796 + 2 H 0.000000 0.000000 1.293379 0.000000 0.000000 -0.132794 + 3 H 0.000000 0.000000 -5.932034 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3028112889456496 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.8s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2628705534 2.07D-04 1.53D-04 9.8 + 2 -1.2628705764 2.71D-06 2.70D-06 9.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.262870576369 + One-electron energy = -2.521309474209 + Two-electron energy = 0.749066862762 + Nuclear repulsion energy = 0.509372035078 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2778 + 2 -0.0803 + 3 0.1189 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.778167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.664811 1 H s 2 0.664814 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025931D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.189176D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.758633 1 H s 2 -0.758660 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.158555500356 0.000000000000 0.000000000000 + 0.000000000000 59.158555500356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.885966 -0.000000 + + 2 2 0 0 -2.034022 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034022 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390582 -35.297965 58.699234 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.777038 0.000000 0.000000 0.114918 + 2 H 0.000000 0.000000 1.109272 0.000000 0.000000 -0.114914 + 3 H 0.000000 0.000000 -5.886311 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2628705763687584 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2289054270 1.24D-04 8.93D-05 9.9 + 2 -1.2289054158 1.23D-06 1.21D-06 9.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.228905415818 + One-electron energy = -2.463554891460 + Two-electron energy = 0.742951479464 + Nuclear repulsion energy = 0.491697996178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2551 + 2 -0.0802 + 3 0.0926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.550834D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.674410 1 H s 2 0.674418 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021971D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.256640D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.745023 1 H s 2 -0.745071 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.523633135059 0.000000000000 0.000000000000 + 0.000000000000 59.523633135059 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.836698 0.000000 + + 2 2 0 0 -2.021577 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021577 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.422794 -34.723996 59.061477 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.912338 0.000000 0.000000 0.097870 + 2 H 0.000000 0.000000 0.925020 0.000000 0.000000 -0.097863 + 3 H 0.000000 0.000000 -5.837358 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2289054158180934 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2004011486 1.41D-04 1.00D-04 9.9 + 2 -1.2004011373 2.61D-06 2.59D-06 9.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.200401137320 + One-electron energy = -2.417708010805 + Two-electron energy = 0.739351021014 + Nuclear repulsion energy = 0.477955852471 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2358 + 2 -0.0802 + 3 0.0717 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.358096D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.682186 1 H s 2 0.682204 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015403D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.167578D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.734883 1 H s 2 -0.734970 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.917086879444 0.000000000000 0.000000000000 + 0.000000000000 59.917086879444 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 5.783209 -0.000000 + + 2 2 0 0 -2.009340 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.009340 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467899 -34.109156 59.451876 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.044202 0.000000 0.000000 0.082484 + 2 H 0.000000 0.000000 0.740253 0.000000 0.000000 -0.082470 + 3 H 0.000000 0.000000 -5.784455 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2004011373198800 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 9.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 9.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1766821354 1.58D-04 1.14D-04 9.9 + 2 -1.1766821240 2.82D-06 2.79D-06 9.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.176682124041 + One-electron energy = -2.382062687819 + Two-electron energy = 0.737893954284 + Nuclear repulsion energy = 0.467486609494 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2195 + 2 -0.0801 + 3 0.0550 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.195186D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688354 1 H s 2 0.688388 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006505D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999918 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.499064D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727313 1 H s 2 -0.727473 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.332689242683 0.000000000000 0.000000000000 + 0.000000000000 60.332689242683 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000030 5.724965 -0.000000 + + 2 2 0 0 -1.998013 -0.649474 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.998013 -0.649474 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.521353 -33.451243 59.864251 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.172484 0.000000 0.000000 0.069063 + 2 H 0.000000 0.000000 0.554806 0.000000 0.000000 -0.069039 + 3 H 0.000000 0.000000 -5.727290 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1766821240406065 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1570516017 1.74D-04 1.27D-04 10.0 + 2 -1.1570515897 6.05D-06 6.02D-06 10.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.157051589713 + One-electron energy = -2.355175230405 + Two-electron energy = 0.738294469449 + Nuclear repulsion energy = 0.459829171243 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2058 + 2 -0.0800 + 3 0.0416 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.057850D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.693138 1 H s 2 0.693193 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995281D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999851 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.156685D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721654 1 H s 2 -0.721951 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.769852279314 0.000000000000 0.000000000000 + 0.000000000000 60.769852279314 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000068 5.661563 -0.000000 + + 2 2 0 0 -1.988003 -0.649432 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.988003 -0.649432 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.578891 -32.751887 60.298020 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.297193 0.000000 0.000000 0.057580 + 2 H 0.000000 0.000000 0.368657 0.000000 0.000000 -0.057538 + 3 H 0.000000 0.000000 -5.665850 0.000000 0.000000 -0.000042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1570515897130513 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1408658817 1.91D-04 1.40D-04 10.0 + 2 -1.1408658667 1.70D-07 1.48D-07 10.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.140865866744 + One-electron energy = -2.335884558965 + Two-electron energy = 0.740354518669 + Nuclear repulsion energy = 0.454664173552 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1942 + 2 -0.0798 + 3 0.0307 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.942486D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696740 1 H s 2 0.696847 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981078D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999732 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.070357D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717411 1 H s 2 -0.717940 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.231425421097 0.000000000000 0.000000000000 + 0.000000000000 61.231425421097 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000225 5.592488 -0.000000 + + 2 2 0 0 -1.979490 -0.649358 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.979490 -0.649358 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.636331 -32.015149 60.756010 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.418447 0.000000 0.000000 0.047855 + 2 H 0.000000 0.000000 0.181854 0.000000 0.000000 -0.047783 + 3 H 0.000000 0.000000 -5.600301 0.000000 0.000000 -0.000072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1408658667443996 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.0s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1275557585 2.05D-04 1.51D-04 10.0 + 2 -1.1275557416 2.89D-07 2.13D-07 10.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.127555741628 + One-electron energy = -2.323293590727 + Two-electron energy = 0.743960371208 + Nuclear repulsion energy = 0.451777477890 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1846 + 2 -0.0796 + 3 0.0219 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.846132D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699348 1 H s 2 0.699540 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962782D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999522 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.188884D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714172 1 H s 2 -0.715117 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.723125557773 0.000000000000 0.000000000000 + 0.000000000000 61.723125557773 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000437 5.516840 -0.000000 + + 2 2 0 0 -1.972501 -0.649232 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972501 -0.649232 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.691602 -31.246988 61.243892 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.536499 0.000000 0.000000 0.039676 + 2 H 0.000000 0.000000 -0.005583 0.000000 0.000000 -0.039552 + 3 H 0.000000 0.000000 -5.530916 0.000000 0.000000 -0.000124 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1275557416283990 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1166500041 2.19D-04 1.61D-04 10.1 + 2 -1.1166499842 4.32D-07 3.17D-07 10.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116649984168 + One-electron energy = -2.316806408120 + Two-electron energy = 0.749097005247 + Nuclear repulsion energy = 0.451059418705 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1767 + 2 -0.0794 + 3 0.0148 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.766637D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701087 1 H s 2 0.701428 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938187D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999154 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.478039D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711595 1 H s 2 -0.713270 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.247498041580 0.000000000000 0.000000000000 + 0.000000000000 62.247498041580 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000728 5.432812 0.000000 + + 2 2 0 0 -1.966982 -0.649026 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966982 -0.649026 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.743189 -30.453992 61.764193 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.651364 0.000000 0.000000 0.032860 + 2 H 0.000000 0.000000 -0.193448 0.000000 0.000000 -0.032646 + 3 H 0.000000 0.000000 -5.457916 0.000000 0.000000 -0.000214 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1166499841681143 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1077630366 2.38D-04 1.73D-04 10.1 + 2 -1.1077630138 6.43D-07 4.88D-07 10.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107763013813 + One-electron energy = -2.316184712956 + Two-electron energy = 0.755890268159 + Nuclear repulsion energy = 0.452531430984 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1703 + 2 -0.0790 + 3 0.0092 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.702729D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702009 1 H s 2 0.702616 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.903922D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998506 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.189570D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709348 1 H s 2 -0.712296 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.791440448678 0.000000000000 0.000000000000 + 0.000000000000 62.791440448678 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001037 5.336378 -0.000000 + + 2 2 0 0 -1.962850 -0.648693 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962850 -0.648693 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.790918 -29.637825 62.303912 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.762370 0.000000 0.000000 0.027252 + 2 H 0.000000 0.000000 -0.381531 0.000000 0.000000 -0.026876 + 3 H 0.000000 0.000000 -5.380840 0.000000 0.000000 -0.000376 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1077630138129173 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1005309494 2.60D-04 1.88D-04 10.2 + 2 -1.1005309246 9.57D-07 7.39D-07 10.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100530924637 + One-electron energy = -2.321245690079 + Two-electron energy = 0.764516662187 + Nuclear repulsion energy = 0.456198103256 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1654 + 2 -0.0786 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.653764D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702065 1 H s 2 0.703148 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.855291D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997352 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.049984D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712206 2 H s 1 0.707043 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.368718216463 0.000000000000 0.000000000000 + 0.000000000000 63.368718216463 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001162 5.221768 -0.000000 + + 2 2 0 0 -1.960016 -0.648174 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960016 -0.648174 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.836118 -28.816589 62.876708 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.870166 0.000000 0.000000 0.022671 + 2 H 0.000000 0.000000 -0.569872 0.000000 0.000000 -0.021991 + 3 H 0.000000 0.000000 -5.300293 0.000000 0.000000 -0.000681 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1005309246367907 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.3s + + + Loading old vectors from job with title : + + + + + 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 = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0947144010 2.95D-04 2.11D-04 10.3 + 2 -1.0947143816 1.42D-06 1.12D-06 10.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094714381593 + One-electron energy = -2.332313451028 + Two-electron energy = 0.775373871643 + Nuclear repulsion energy = 0.462225197791 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1621 + 2 -0.0779 + 3 0.0025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.621097D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700990 1 H s 2 0.702967 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.786798D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995234 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.548249D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713184 2 H s 1 0.704136 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.971629269849 0.000000000000 0.000000000000 + 0.000000000000 63.971629269849 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000593 5.076499 -0.000000 + + 2 2 0 0 -1.958501 -0.647392 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958501 -0.647392 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.881155 -28.008631 63.474938 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.974376 0.000000 0.000000 0.018964 + 2 H 0.000000 0.000000 -0.758380 0.000000 0.000000 -0.017675 + 3 H 0.000000 0.000000 -5.215997 0.000000 0.000000 -0.001289 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0947143815933820 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0902070176 3.65D-04 2.59D-04 10.3 + 2 -1.0902071524 1.86D-06 1.57D-06 10.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090207152407 + One-electron energy = -2.350385959639 + Two-electron energy = 0.789228949046 + Nuclear repulsion energy = 0.470949858186 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1610 + 2 -0.0769 + 3 0.0023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.609586D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701846 2 H s 1 0.698059 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.694054D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.991089 3 H s 1 -0.152471 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.300506D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715690 2 H s 1 0.699628 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.578091646392 0.000000000000 0.000000000000 + 0.000000000000 64.578091646392 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001831 4.873143 -0.000000 + + 2 2 0 0 -1.958552 -0.646256 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958552 -0.646256 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929272 -27.248335 64.076692 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.074062 0.000000 0.000000 0.015974 + 2 H 0.000000 0.000000 -0.947133 0.000000 0.000000 -0.013364 + 3 H 0.000000 0.000000 -5.126929 0.000000 0.000000 -0.002610 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0902071524069585 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.3s + + + Loading old vectors from job with title : + + + + + 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 = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0871958539 5.90D-04 4.20D-04 10.3 + 2 -1.0871963149 2.75D-06 2.70D-06 10.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087196314892 + One-electron energy = -2.378599920433 + Two-electron energy = 0.808164449961 + Nuclear repulsion energy = 0.483239155580 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1635 + 2 -0.0758 + 3 0.0062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.635065D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699080 2 H s 1 0.690835 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.580311D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.981485 3 H s 1 -0.213603 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.190268D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.720907 2 H s 1 0.690743 1 H s + 3 0.186231 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 65.119547489371 0.000000000000 0.000000000000 + 0.000000000000 65.119547489371 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.008712 4.528337 0.000000 + + 2 2 0 0 -1.961217 -0.644681 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961217 -0.644681 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.982190 -26.619378 64.613943 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.166863 0.000000 0.000000 0.013523 + 2 H 0.000000 0.000000 -1.138098 0.000000 0.000000 -0.007505 + 3 H 0.000000 0.000000 -5.028765 0.000000 0.000000 -0.006018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0871963148924149 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2775370022 2.32D-05 2.25D-05 10.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.277537002208 + One-electron energy = -2.528647209425 + Two-electron energy = 0.742991089689 + Nuclear repulsion energy = 0.508119117528 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2876 + 2 -0.0802 + 3 0.1309 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.876047D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.660588 2 H s 3 0.660590 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015969D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.308583D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.765077 2 H s 3 -0.765066 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.116324748329 0.000000000000 0.000000000000 + 0.000000000000 63.116324748329 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.128875 0.000000 + + 2 2 0 0 -2.038661 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038661 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382638 -38.214046 62.626274 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.128999 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.292588 0.000000 0.000000 0.121775 + 3 H 0.000000 0.000000 -4.836411 0.000000 0.000000 -0.121777 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2775370022080956 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3419424949 2.73D-05 2.66D-05 10.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341942494942 + One-electron energy = -2.657046719503 + Two-electron energy = 0.763834716910 + Nuclear repulsion energy = 0.551269507651 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3309 + 2 -0.0802 + 3 0.1884 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.309433D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641561 2 H s 3 0.641559 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019149D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.883857D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797971 2 H s 3 -0.797967 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.866403320931 0.000000000000 0.000000000000 + 0.000000000000 60.866403320931 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.093232 0.000000 + + 2 2 0 0 -2.053877 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053877 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379297 -37.777709 60.393822 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093296 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.513442 0.000000 0.000000 0.147639 + 3 H 0.000000 0.000000 -4.579854 0.000000 0.000000 -0.147640 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3419424949416077 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3939300534 2.16D-05 1.88D-05 10.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.393930053402 + One-electron energy = -2.766037165104 + Two-electron energy = 0.782152234934 + Nuclear repulsion energy = 0.589954876767 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3671 + 2 -0.0802 + 3 0.2426 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.671362D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.625637 2 H s 3 0.625637 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015958D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.425939D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.831830 2 H s 3 -0.831827 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.845642289530 0.000000000000 0.000000000000 + 0.000000000000 59.845642289530 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.090905 0.000000 + + 2 2 0 0 -2.060112 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060112 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405694 -37.749043 59.380986 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090941 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.679521 0.000000 0.000000 0.162354 + 3 H 0.000000 0.000000 -4.411420 0.000000 0.000000 -0.162355 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3939300534024701 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4512005024 2.35D-05 1.96D-05 10.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.451200502399 + One-electron energy = -2.896964321215 + Two-electron energy = 0.804884819359 + Nuclear repulsion energy = 0.640878999456 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4099 + 2 -0.0801 + 3 0.3142 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.099062D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607281 2 H s 3 0.607281 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008047D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.141853D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.880988 2 H s 3 -0.880986 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.190979689755 0.000000000000 0.000000000000 + 0.000000000000 59.190979689755 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.103451 0.000000 + + 2 2 0 0 -2.060724 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060724 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.457706 -37.901840 58.731406 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.103470 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.857397 0.000000 0.000000 0.169497 + 3 H 0.000000 0.000000 -4.246073 0.000000 0.000000 -0.169498 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4512005023994423 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5097433295 3.48D-05 3.03D-05 10.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.509743329536 + One-electron energy = -3.052553169309 + Two-electron energy = 0.832104537492 + Nuclear repulsion energy = 0.710705302281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4605 + 2 -0.0800 + 3 0.4091 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.605435D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.586903 2 H s 3 0.586903 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995470D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.091269D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.954824 2 H s 3 -0.954823 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.025000923152 0.000000000000 0.000000000000 + 0.000000000000 59.025000923152 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.136795 0.000000 + + 2 2 0 0 -2.053984 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053984 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.534330 -38.309871 58.566716 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.136804 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.049537 0.000000 0.000000 0.160476 + 3 H 0.000000 0.000000 -4.087267 0.000000 0.000000 -0.160476 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5097433295359934 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5602540755 6.02D-05 5.60D-05 10.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560254075500 + One-electron energy = -3.231602789948 + Two-electron energy = 0.861879148699 + Nuclear repulsion energy = 0.809469565750 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5204 + 2 -0.0798 + 3 0.5345 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.203748D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565774 2 H s 3 0.565774 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.979210D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.344572D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.068445 2 H s 3 -1.068445 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.769958158116 0.000000000000 0.000000000000 + 0.000000000000 59.769958158116 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.212045 0.000000 + + 2 2 0 0 -2.039619 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039619 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.628337 -39.239057 59.305890 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.212048 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.262941 0.000000 0.000000 0.119122 + 3 H 0.000000 0.000000 -3.949107 0.000000 0.000000 -0.119122 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5602540754996859 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836038523 9.22D-05 8.99D-05 10.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583603852259 + One-electron energy = -3.398883458449 + Two-electron energy = 0.885123389093 + Nuclear repulsion energy = 0.930156217097 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5809 + 2 -0.0796 + 3 0.6769 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.808513D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.548244 2 H s 3 0.548244 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.963112D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.768945D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.218961 2 H s 3 -1.218960 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.753779848499 0.000000000000 0.000000000000 + 0.000000000000 62.753779848499 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.392878 0.000000 + + 2 2 0 0 -2.022454 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022454 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.713712 -41.518427 62.266544 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.392879 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.502470 0.000000 0.000000 0.022527 + 3 H 0.000000 0.000000 -3.890409 0.000000 0.000000 -0.022527 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5836038522588287 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 10.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 10.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839941251 3.74D-05 2.85D-05 10.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583994125134 + One-electron energy = -3.420209068115 + Two-electron energy = 0.882393099052 + Nuclear repulsion energy = 0.953821843929 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5943 + 2 -0.0796 + 3 0.7111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.942760D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.544851 2 H s 3 0.544851 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956793D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.110908D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.258448 2 H s 3 -1.258448 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.121870857575 0.000000000000 0.000000000000 + 0.000000000000 68.121870857575 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.668890 -0.000000 + + 2 2 0 0 -2.018590 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018590 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730710 -45.123620 67.592956 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.668890 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.670438 0.000000 0.000000 -0.010558 + 3 H 0.000000 0.000000 -3.998452 0.000000 0.000000 0.010558 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5839941251341472 + neb: sum0a,sum0b,sum0,sum0_old= 4.4626275602080080E-002 3.6784034850679069E-002 3.6784034850679069E-002 4.4626275602080080E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 4.9582887022552626E-002 + + neb: Path Energy # 7 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840338323732548 + neb: 3 -1.5835862924791930 + neb: 4 -1.5606624603920904 + neb: 5 -1.5120400365946221 + neb: 6 -1.4561277434204474 + neb: 7 -1.4005341709579142 + neb: 8 -1.3488731813681554 + neb: 9 -1.3028112889456496 + neb: 10 -1.2628705763687584 + neb: 11 -1.2289054158180934 + neb: 12 -1.2004011373198800 + neb: 13 -1.1766821240406065 + neb: 14 -1.1570515897130513 + neb: 15 -1.1408658667443996 + neb: 16 -1.1275557416283990 + neb: 17 -1.1166499841681143 + neb: 18 -1.1077630138129173 + neb: 19 -1.1005309246367907 + neb: 20 -1.0947143815933820 + neb: 21 -1.0902071524069585 + neb: 22 -1.0871963148924149 + neb: 23 -1.2775370022080956 + neb: 24 -1.3419424949416077 + neb: 25 -1.3939300534024701 + neb: 26 -1.4512005023994423 + neb: 27 -1.5097433295359934 + neb: 28 -1.5602540754996859 + neb: 29 -1.5836038522588287 + neb: 30 -1.5839941251341472 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584034 +H 0.000000 0.000000 2.115440 +H 0.000000 0.000000 1.410417 +H 0.000000 0.000000 -3.525857 + 3 +energy= -1.583586 +H 0.000000 0.000000 2.058721 +H 0.000000 0.000000 1.323847 +H 0.000000 0.000000 -3.382568 + 3 +energy= -1.560662 +H 0.000000 0.000000 2.088409 +H 0.000000 0.000000 1.197948 +H 0.000000 0.000000 -3.286357 + 3 +energy= -1.512040 +H 0.000000 0.000000 2.155585 +H 0.000000 0.000000 1.084860 +H 0.000000 0.000000 -3.240445 + 3 +energy= -1.456128 +H 0.000000 0.000000 2.229421 +H 0.000000 0.000000 0.980770 +H 0.000000 0.000000 -3.210191 + 3 +energy= -1.400534 +H 0.000000 0.000000 2.304782 +H 0.000000 0.000000 0.880557 +H 0.000000 0.000000 -3.185338 + 3 +energy= -1.348873 +H 0.000000 0.000000 2.380130 +H 0.000000 0.000000 0.782102 +H 0.000000 0.000000 -3.162232 + 3 +energy= -1.302811 +H 0.000000 0.000000 2.454669 +H 0.000000 0.000000 0.684427 +H 0.000000 0.000000 -3.139096 + 3 +energy= -1.262871 +H 0.000000 0.000000 2.527899 +H 0.000000 0.000000 0.587001 +H 0.000000 0.000000 -3.114900 + 3 +energy= -1.228905 +H 0.000000 0.000000 2.599496 +H 0.000000 0.000000 0.489499 +H 0.000000 0.000000 -3.088996 + 3 +energy= -1.200401 +H 0.000000 0.000000 2.669276 +H 0.000000 0.000000 0.391725 +H 0.000000 0.000000 -3.061001 + 3 +energy= -1.176682 +H 0.000000 0.000000 2.737160 +H 0.000000 0.000000 0.293590 +H 0.000000 0.000000 -3.030750 + 3 +energy= -1.157052 +H 0.000000 0.000000 2.803153 +H 0.000000 0.000000 0.195085 +H 0.000000 0.000000 -2.998238 + 3 +energy= -1.140866 +H 0.000000 0.000000 2.867317 +H 0.000000 0.000000 0.096233 +H 0.000000 0.000000 -2.963551 + 3 +energy= -1.127556 +H 0.000000 0.000000 2.929788 +H 0.000000 0.000000 -0.002954 +H 0.000000 0.000000 -2.926834 + 3 +energy= -1.116650 +H 0.000000 0.000000 2.990572 +H 0.000000 0.000000 -0.102368 +H 0.000000 0.000000 -2.888204 + 3 +energy= -1.107763 +H 0.000000 0.000000 3.049314 +H 0.000000 0.000000 -0.201897 +H 0.000000 0.000000 -2.847417 + 3 +energy= -1.100531 +H 0.000000 0.000000 3.106357 +H 0.000000 0.000000 -0.301563 +H 0.000000 0.000000 -2.804793 + 3 +energy= -1.094714 +H 0.000000 0.000000 3.161503 +H 0.000000 0.000000 -0.401317 +H 0.000000 0.000000 -2.760186 + 3 +energy= -1.090207 +H 0.000000 0.000000 3.214254 +H 0.000000 0.000000 -0.501201 +H 0.000000 0.000000 -2.713053 + 3 +energy= -1.087196 +H 0.000000 0.000000 3.263362 +H 0.000000 0.000000 -0.602255 +H 0.000000 0.000000 -2.661107 + 3 +energy= -1.277537 +H 0.000000 0.000000 3.243325 +H 0.000000 0.000000 -0.684008 +H 0.000000 0.000000 -2.559317 + 3 +energy= -1.341942 +H 0.000000 0.000000 3.224432 +H 0.000000 0.000000 -0.800879 +H 0.000000 0.000000 -2.423553 + 3 +energy= -1.393930 +H 0.000000 0.000000 3.223186 +H 0.000000 0.000000 -0.888764 +H 0.000000 0.000000 -2.334422 + 3 +energy= -1.451201 +H 0.000000 0.000000 3.229816 +H 0.000000 0.000000 -0.982892 +H 0.000000 0.000000 -2.246924 + 3 +energy= -1.509743 +H 0.000000 0.000000 3.247456 +H 0.000000 0.000000 -1.084568 +H 0.000000 0.000000 -2.162888 + 3 +energy= -1.560254 +H 0.000000 0.000000 3.287273 +H 0.000000 0.000000 -1.197496 +H 0.000000 0.000000 -2.089777 + 3 +energy= -1.583604 +H 0.000000 0.000000 3.382965 +H 0.000000 0.000000 -1.324250 +H 0.000000 0.000000 -2.058715 + 3 +energy= -1.583994 +H 0.000000 0.000000 3.529023 +H 0.000000 0.000000 -1.413134 +H 0.000000 0.000000 -2.115889 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 7 -1.361498 -1.140866 -1.584034 -1.087196 0.04958 0.01148 0.00878 0.03334 10.7 + + + it,converged= 7 F + neb: iteration # 8 + neb: using fixed point + neb: ||,= 4.6497302886708884E-002 0.26205213297613594 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840532919 4.15D-05 3.92D-05 11.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584053291918 + One-electron energy = -3.416272339883 + Two-electron energy = 0.882014632256 + Nuclear repulsion energy = 0.950204415708 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5927 + 2 -0.0796 + 3 0.7070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.926842D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545244 1 H s 2 0.545244 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957179D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.069822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.253632 1 H s 2 -1.253632 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.917451888941 0.000000000000 0.000000000000 + 0.000000000000 67.917451888941 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.658277 0.000000 + + 2 2 0 0 -2.019048 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019048 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728734 -44.982182 67.390124 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.996647 0.000000 0.000000 -0.006356 + 2 H 0.000000 0.000000 2.661630 0.000000 0.000000 0.006356 + 3 H 0.000000 0.000000 -6.658277 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840532919183952 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839475708 9.83D-05 9.60D-05 11.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583947570830 + One-electron energy = -3.412323632788 + Two-electron energy = 0.887496512246 + Nuclear repulsion energy = 0.940879549711 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5852 + 2 -0.0796 + 3 0.6879 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.852012D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.547126 1 H s 2 0.547126 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962530D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.878630D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.231479 1 H s 2 -1.231479 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.485065318533 0.000000000000 0.000000000000 + 0.000000000000 62.485065318533 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.380375 0.000000 + + 2 2 0 0 -2.021200 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021200 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.719301 -41.358715 61.999916 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.874339 0.000000 0.000000 0.012376 + 2 H 0.000000 0.000000 2.506036 0.000000 0.000000 -0.012376 + 3 H 0.000000 0.000000 -6.380376 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5839475708300663 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5647572503 9.40D-05 8.81D-05 11.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.564757250274 + One-electron energy = -3.256686260364 + Two-electron energy = 0.867058765105 + Nuclear repulsion energy = 0.824870244985 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5277 + 2 -0.0798 + 3 0.5509 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.277404D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.563433 1 H s 2 0.563433 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.978512D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.508862D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.084674 1 H s 2 -1.084674 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.968255600026 0.000000000000 0.000000000000 + 0.000000000000 58.968255600026 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.172733 0.000000 + + 2 2 0 0 -2.037597 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037597 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.639431 -38.752194 58.510412 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.909896 0.000000 0.000000 0.110988 + 2 H 0.000000 0.000000 2.262841 0.000000 0.000000 -0.110988 + 3 H 0.000000 0.000000 -6.172737 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5647572502737077 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5161387192 9.44D-05 8.38D-05 11.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.516138719150 + One-electron energy = -3.076036098314 + Two-electron energy = 0.837525053476 + Nuclear repulsion energy = 0.722372325687 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4669 + 2 -0.0800 + 3 0.4217 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.668635D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.584503 1 H s 2 0.584504 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995669D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.217043D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.965392 1 H s 2 -0.965393 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.992471291375 0.000000000000 0.000000000000 + 0.000000000000 57.992471291375 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.085333 0.000000 + + 2 2 0 0 -2.052716 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052716 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.544363 -37.680899 57.542204 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.041450 0.000000 0.000000 0.157848 + 2 H 0.000000 0.000000 2.043893 0.000000 0.000000 -0.157848 + 3 H 0.000000 0.000000 -6.085342 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5161387191500215 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4597197085 1.16D-04 9.86D-05 11.1 + 2 -1.4597197136 7.34D-07 6.23D-07 11.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.459719713605 + One-electron energy = -2.923600250773 + Two-electron energy = 0.811404689436 + Nuclear repulsion energy = 0.652475847731 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4167 + 2 -0.0801 + 3 0.3263 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.166969D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.604445 1 H s 2 0.604445 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.009557D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.262948D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.889834 1 H s 2 -0.889837 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.741612435290 0.000000000000 0.000000000000 + 0.000000000000 57.741612435290 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 6.030963 0.000000 + + 2 2 0 0 -2.060235 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060235 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467325 -37.022284 57.293292 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.184702 0.000000 0.000000 0.169457 + 2 H 0.000000 0.000000 1.846285 0.000000 0.000000 -0.169456 + 3 H 0.000000 0.000000 -6.030986 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4597197136050764 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4036118050 7.27D-05 5.91D-05 11.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.403611805020 + One-electron energy = -2.795373629859 + Two-electron energy = 0.789843833522 + Nuclear repulsion energy = 0.601917991317 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3741 + 2 -0.0802 + 3 0.2537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.740945D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.622604 1 H s 2 0.622604 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019676D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.536856D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.839101 1 H s 2 -0.839105 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.782859267658 0.000000000000 0.000000000000 + 0.000000000000 57.782859267658 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.986758 0.000000 + + 2 2 0 0 -2.060681 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060681 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.412891 -36.491288 57.334219 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.329719 0.000000 0.000000 0.164332 + 2 H 0.000000 0.000000 1.657085 0.000000 0.000000 -0.164331 + 3 H 0.000000 0.000000 -5.986804 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4036118050199473 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3514535730 8.64D-05 6.77D-05 11.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.351453573037 + One-electron energy = -2.688105951306 + Two-electron energy = 0.772824645863 + Nuclear repulsion energy = 0.563827732406 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3374 + 2 -0.0803 + 3 0.1977 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.374500D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.638687 1 H s 2 0.638688 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025915D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.977077D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.803589 1 H s 2 -0.803597 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.985367558799 0.000000000000 0.000000000000 + 0.000000000000 57.985367558799 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.945614 -0.000000 + + 2 2 0 0 -2.055420 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055420 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382447 -36.000844 57.535155 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.474192 0.000000 0.000000 0.150795 + 2 H 0.000000 0.000000 1.471514 0.000000 0.000000 -0.150794 + 3 H 0.000000 0.000000 -5.945705 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3514535730367845 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3049349999 1.02D-04 7.75D-05 11.2 + 2 -1.3049350051 5.97D-07 5.95D-07 11.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.304935005144 + One-electron energy = -2.599318876247 + Two-electron energy = 0.759934615887 + Nuclear repulsion energy = 0.534449255216 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3059 + 2 -0.0803 + 3 0.1543 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.059368D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.652580 1 H s 2 0.652582 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.028414D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.542523D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.778055 1 H s 2 -0.778071 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.288198581221 0.000000000000 0.000000000000 + 0.000000000000 58.288198581221 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.904237 0.000000 + + 2 2 0 0 -2.046161 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046161 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375386 -35.511631 57.835635 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.616882 0.000000 0.000000 0.133674 + 2 H 0.000000 0.000000 1.287545 0.000000 0.000000 -0.133671 + 3 H 0.000000 0.000000 -5.904427 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3049350051443867 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2645910522 1.20D-04 8.82D-05 11.3 + 2 -1.2645910598 1.99D-06 1.99D-06 11.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.264591059810 + One-electron energy = -2.526710357703 + Two-electron energy = 0.750611019050 + Nuclear repulsion energy = 0.511508278843 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2790 + 2 -0.0803 + 3 0.1203 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.789661D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.664316 1 H s 2 0.664321 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027440D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999986 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.203021D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.759369 1 H s 2 -0.759396 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.655830286968 0.000000000000 0.000000000000 + 0.000000000000 58.655830286968 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.860735 -0.000000 + + 2 2 0 0 -2.034591 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034591 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389389 -35.001807 58.200412 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.756975 0.000000 0.000000 0.115739 + 2 H 0.000000 0.000000 1.104126 0.000000 0.000000 -0.115734 + 3 H 0.000000 0.000000 -5.861101 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2645910598102930 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2302795323 1.38D-04 9.93D-05 11.3 + 2 -1.2302795208 2.98D-07 1.87D-07 11.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.230279520837 + One-electron energy = -2.468119393341 + Two-electron energy = 0.744302913769 + Nuclear repulsion energy = 0.493536958735 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2560 + 2 -0.0802 + 3 0.0936 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.560080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.674025 1 H s 2 0.674034 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023426D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.360258D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.745538 1 H s 2 -0.745590 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.065557348137 0.000000000000 0.000000000000 + 0.000000000000 59.065557348137 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000027 5.813842 0.000000 + + 2 2 0 0 -2.022127 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022127 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.421043 -34.458086 58.606958 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.893935 0.000000 0.000000 0.098589 + 2 H 0.000000 0.000000 0.920603 0.000000 0.000000 -0.098581 + 3 H 0.000000 0.000000 -5.814538 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2302795208367736 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2014838232 1.57D-04 1.12D-04 11.4 + 2 -1.2014838124 6.60D-06 6.58D-06 11.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.201483812405 + One-electron energy = -2.421574606719 + Two-electron energy = 0.740539603129 + Nuclear repulsion energy = 0.479551191185 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2365 + 2 -0.0802 + 3 0.0725 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.365493D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.681897 1 H s 2 0.681910 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.016771D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999953 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.245567D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.735241 1 H s 2 -0.735338 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.503498339189 0.000000000000 0.000000000000 + 0.000000000000 59.503498339189 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000040 5.762703 -0.000000 + + 2 2 0 0 -2.009836 -0.649496 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.009836 -0.649496 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.466016 -33.873020 59.041499 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.027442 0.000000 0.000000 0.083083 + 2 H 0.000000 0.000000 0.736567 0.000000 0.000000 -0.083070 + 3 H 0.000000 0.000000 -5.764009 0.000000 0.000000 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2014838124048017 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1775236975 1.77D-04 1.27D-04 11.4 + 2 -1.1775236875 9.59D-06 9.55D-06 11.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.177523687467 + One-electron energy = -2.385342091011 + Two-electron energy = 0.738943324271 + Nuclear repulsion energy = 0.468875079273 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2201 + 2 -0.0801 + 3 0.0556 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.201058D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.688141 1 H s 2 0.688168 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007696D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999914 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.557964D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727558 1 H s 2 -0.727733 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.962888743660 0.000000000000 0.000000000000 + 0.000000000000 59.962888743660 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.706742 -0.000000 + + 2 2 0 0 -1.998435 -0.649472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.998435 -0.649472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.519459 -33.243936 59.497322 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.157353 0.000000 0.000000 0.069547 + 2 H 0.000000 0.000000 0.551810 0.000000 0.000000 -0.069523 + 3 H 0.000000 0.000000 -5.709163 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1775236874673807 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1576968327 1.95D-04 1.42D-04 11.4 + 2 -1.1576968232 7.17D-06 7.15D-06 11.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.157696823216 + One-electron energy = -2.357961306446 + Two-electron energy = 0.739225670404 + Nuclear repulsion energy = 0.461038812827 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2062 + 2 -0.0800 + 3 0.0420 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.062473D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692976 1 H s 2 0.693041 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996074D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999845 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.201298D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.721825 1 H s 2 -0.722127 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.442339749769 0.000000000000 0.000000000000 + 0.000000000000 60.442339749769 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000117 5.645504 -0.000000 + + 2 2 0 0 -1.988345 -0.649428 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.988345 -0.649428 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.576548 -32.571880 59.973051 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.283660 0.000000 0.000000 0.057961 + 2 H 0.000000 0.000000 0.366280 0.000000 0.000000 -0.057919 + 3 H 0.000000 0.000000 -5.649940 0.000000 0.000000 -0.000043 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1576968232157749 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1413538325 2.13D-04 1.56D-04 11.5 + 2 -1.1413538208 2.03D-07 1.71D-07 11.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.141353820843 + One-electron energy = -2.338254061398 + Two-electron energy = 0.741181874841 + Nuclear repulsion energy = 0.455718365714 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1946 + 2 -0.0798 + 3 0.0310 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.946100D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696626 1 H s 2 0.696736 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.981655D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999724 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.104303D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717519 1 H s 2 -0.718066 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.943945716768 0.000000000000 0.000000000000 + 0.000000000000 60.943945716768 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000220 5.578423 -0.000000 + + 2 2 0 0 -1.979757 -0.649353 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.979757 -0.649353 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.634537 -31.860433 60.470762 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.406458 0.000000 0.000000 0.048150 + 2 H 0.000000 0.000000 0.180006 0.000000 0.000000 -0.048076 + 3 H 0.000000 0.000000 -5.586464 0.000000 0.000000 -0.000074 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1413538208427383 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1279200909 2.30D-04 1.69D-04 11.5 + 2 -1.1279200788 3.38D-07 2.45D-07 11.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.127920078778 + One-electron energy = -2.325316163168 + Two-electron energy = 0.744699192363 + Nuclear repulsion energy = 0.452696892027 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1849 + 2 -0.0796 + 3 0.0221 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.848947D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699264 1 H s 2 0.699461 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963027D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999510 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.214968D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714236 1 H s 2 -0.715208 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.472821262082 0.000000000000 0.000000000000 + 0.000000000000 61.472821262082 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000431 5.504559 -0.000000 + + 2 2 0 0 -1.972703 -0.649225 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972703 -0.649225 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.690142 -31.115235 60.995531 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.525972 0.000000 0.000000 0.039899 + 2 H 0.000000 0.000000 -0.006995 0.000000 0.000000 -0.039773 + 3 H 0.000000 0.000000 -5.518977 0.000000 0.000000 -0.000127 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1279200787777035 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1169178746 2.45D-04 1.80D-04 11.5 + 2 -1.1169178608 4.97D-07 3.68D-07 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.116917860773 + One-electron energy = -2.318533902469 + Two-electron energy = 0.749757108641 + Nuclear repulsion energy = 0.451858933055 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1769 + 2 -0.0794 + 3 0.0150 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.768832D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701022 1 H s 2 0.701371 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.938067D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999136 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.498386D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711625 1 H s 2 -0.713339 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.032183282647 0.000000000000 0.000000000000 + 0.000000000000 62.032183282647 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000719 5.422124 0.000000 + + 2 2 0 0 -1.967131 -0.649016 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967131 -0.649016 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.742096 -30.343269 61.550550 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.642244 0.000000 0.000000 0.033025 + 2 H 0.000000 0.000000 -0.194511 0.000000 0.000000 -0.032807 + 3 H 0.000000 0.000000 -5.447733 0.000000 0.000000 -0.000218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1169178607733681 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1079664244 2.66D-04 1.94D-04 11.6 + 2 -1.1079664098 7.34D-07 5.61D-07 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.107966409809 + One-electron energy = -2.317711769217 + Two-electron energy = 0.756498117241 + Nuclear repulsion energy = 0.453247242168 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1705 + 2 -0.0790 + 3 0.0094 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.704539D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701953 1 H s 2 0.702570 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.903412D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998479 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.360189D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709351 1 H s 2 -0.712357 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.602392272655 0.000000000000 0.000000000000 + 0.000000000000 62.602392272655 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001020 5.326778 -0.000000 + + 2 2 0 0 -1.962965 -0.648679 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962965 -0.648679 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.790151 -29.543309 62.116332 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.754291 0.000000 0.000000 0.027375 + 2 H 0.000000 0.000000 -0.382297 0.000000 0.000000 -0.026993 + 3 H 0.000000 0.000000 -5.371994 0.000000 0.000000 -0.000382 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1079664098086131 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1006889439 2.91D-04 2.11D-04 11.6 + 2 -1.1006889303 1.08D-06 8.45D-07 11.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100688930266 + One-electron energy = -2.322626451673 + Two-electron energy = 0.765087708635 + Nuclear repulsion energy = 0.456849812773 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1655 + 2 -0.0785 + 3 0.0052 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.655351D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702006 1 H s 2 0.703106 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.854365D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997310 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.204398D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712268 2 H s 1 0.707020 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.201243917117 0.000000000000 0.000000000000 + 0.000000000000 63.201243917117 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001129 5.212885 -0.000000 + + 2 2 0 0 -1.960110 -0.648156 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960110 -0.648156 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.835656 -28.735645 62.710534 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.862942 0.000000 0.000000 0.022763 + 2 H 0.000000 0.000000 -0.570390 0.000000 0.000000 -0.022072 + 3 H 0.000000 0.000000 -5.292552 0.000000 0.000000 -0.000691 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1006889302655281 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0948445598 3.31D-04 2.37D-04 11.7 + 2 -1.0948445574 1.59D-06 1.27D-06 11.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094844557366 + One-electron energy = -2.333621037484 + Two-electron energy = 0.775934752004 + Nuclear repulsion energy = 0.462841728114 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1623 + 2 -0.0779 + 3 0.0027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.622648D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700916 1 H s 2 0.702922 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.785435D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995164 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.706197D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713258 2 H s 1 0.704080 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.818623356508 0.000000000000 0.000000000000 + 0.000000000000 63.818623356508 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000528 5.067707 -0.000000 + + 2 2 0 0 -1.958587 -0.647368 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958587 -0.647368 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880973 -27.937838 63.323120 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.967712 0.000000 0.000000 0.019034 + 2 H 0.000000 0.000000 -0.758690 0.000000 0.000000 -0.017725 + 3 H 0.000000 0.000000 -5.209023 0.000000 0.000000 -0.001309 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0948445573656498 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0903244614 4.14D-04 2.92D-04 11.7 + 2 -1.0903246348 2.04D-06 1.76D-06 11.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090324634802 + One-electron energy = -2.351738907546 + Two-electron energy = 0.789835589106 + Nuclear repulsion energy = 0.471578683637 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1611 + 2 -0.0769 + 3 0.0025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.611385D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701785 2 H s 1 0.697939 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.692199D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990954 3 H s 1 -0.153558 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.494117D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715798 2 H s 1 0.699510 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.430520756492 0.000000000000 0.000000000000 + 0.000000000000 64.430520756492 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001965 4.863101 -0.000000 + + 2 2 0 0 -1.958651 -0.646225 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958651 -0.646225 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929376 -27.183638 63.930266 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.067614 0.000000 0.000000 0.016028 + 2 H 0.000000 0.000000 -0.947381 0.000000 0.000000 -0.013374 + 3 H 0.000000 0.000000 -5.120234 0.000000 0.000000 -0.002654 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0903246348021307 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0873282074 6.58D-04 4.70D-04 11.7 + 2 -1.0873287880 3.02D-06 2.59D-06 11.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087328788020 + One-electron energy = -2.380333537087 + Two-electron energy = 0.809003057232 + Nuclear repulsion energy = 0.484001691835 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1638 + 2 -0.0758 + 3 0.0065 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.638128D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698956 2 H s 1 0.690522 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.578006D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.981085 3 H s 1 -0.215693 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.536493D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721120 2 H s 1 0.690408 1 H s + 3 0.188033 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.961424761501 0.000000000000 0.000000000000 + 0.000000000000 64.961424761501 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009040 4.511650 0.000000 + + 2 2 0 0 -1.961402 -0.644635 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961402 -0.644635 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.982536 -26.556697 64.457048 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.160072 0.000000 0.000000 0.013561 + 2 H 0.000000 0.000000 -1.138731 0.000000 0.000000 -0.007397 + 3 H 0.000000 0.000000 -5.021340 0.000000 0.000000 -0.006164 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0873287880196463 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2786830943 1.71D-05 1.26D-05 11.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278683094334 + One-electron energy = -2.530825848293 + Two-electron energy = 0.743314491138 + Nuclear repulsion energy = 0.508828262820 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2884 + 2 -0.0802 + 3 0.1318 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.883701D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.660256 2 H s 3 0.660257 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016071D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.318081D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.765594 2 H s 3 -0.765583 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.080264380747 0.000000000000 0.000000000000 + 0.000000000000 63.080264380747 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 -6.128737 0.000000 + + 2 2 0 0 -2.039005 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039005 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382142 -38.212350 62.590494 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.128860 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.297215 0.000000 0.000000 0.122297 + 3 H 0.000000 0.000000 -4.831646 0.000000 0.000000 -0.122299 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2786830943339136 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3432114122 1.59D-05 1.42D-05 11.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343211412220 + One-electron energy = -2.659464475848 + Two-electron energy = 0.764178492670 + Nuclear repulsion energy = 0.552074570957 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3318 + 2 -0.0802 + 3 0.1896 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.318090D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641179 2 H s 3 0.641177 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019026D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.896151D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798709 2 H s 3 -0.798704 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.874723132141 0.000000000000 0.000000000000 + 0.000000000000 60.874723132141 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.095122 0.000000 + + 2 2 0 0 -2.054093 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054093 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379670 -37.800732 60.402077 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.095185 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.518678 0.000000 0.000000 0.148071 + 3 H 0.000000 0.000000 -4.576507 0.000000 0.000000 -0.148072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3432114122204635 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3955433562 1.61D-05 1.52D-05 11.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.395543356203 + One-electron energy = -2.769705584070 + Two-electron energy = 0.782833268283 + Nuclear repulsion energy = 0.591328959584 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3683 + 2 -0.0802 + 3 0.2444 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.682897D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.625133 2 H s 3 0.625133 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015888D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.444175D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833018 2 H s 3 -0.833015 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.781787722263 0.000000000000 0.000000000000 + 0.000000000000 59.781787722263 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.088919 0.000000 + + 2 2 0 0 -2.060220 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060220 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406848 -37.724849 59.317627 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088955 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.683491 0.000000 0.000000 0.162702 + 3 H 0.000000 0.000000 -4.405464 0.000000 0.000000 -0.162703 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3955433562033863 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4526805007 3.61D-05 3.07D-05 11.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.452680500687 + One-electron energy = -2.901315050591 + Two-electron energy = 0.805890038499 + Nuclear repulsion energy = 0.642744511405 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4111 + 2 -0.0801 + 3 0.3163 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.110757D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606790 2 H s 3 0.606790 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008187D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.162564D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.882490 2 H s 3 -0.882488 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.995119386828 0.000000000000 0.000000000000 + 0.000000000000 58.995119386828 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.093967 0.000000 + + 2 2 0 0 -2.060650 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060650 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.459343 -37.786159 58.537067 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093986 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.857020 0.000000 0.000000 0.169515 + 3 H 0.000000 0.000000 -4.236966 0.000000 0.000000 -0.169515 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4526805006871801 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5116283800 6.26D-05 5.48D-05 11.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.511628379983 + One-electron energy = -3.059825135047 + Two-electron energy = 0.833899407249 + Nuclear repulsion energy = 0.714297347816 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4624 + 2 -0.0800 + 3 0.4128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.623833D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.586201 2 H s 3 0.586201 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995730D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.127722D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.957868 2 H s 3 -0.957867 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.612960157540 0.000000000000 0.000000000000 + 0.000000000000 58.612960157540 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.115851 0.000000 + + 2 2 0 0 -2.053623 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053623 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.537247 -38.053257 58.157875 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.115861 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.044952 0.000000 0.000000 0.159748 + 3 H 0.000000 0.000000 -4.070909 0.000000 0.000000 -0.159748 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5116283799825125 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 11.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 11.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5633336277 9.02D-05 8.40D-05 11.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.563333627701 + One-electron energy = -3.248931693689 + Two-electron energy = 0.865582976597 + Nuclear repulsion energy = 0.820015089390 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5253 + 2 -0.0798 + 3 0.5455 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.253371D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564191 2 H s 3 0.564191 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.978889D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.454998D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.079320 2 H s 3 -1.079320 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.118417834062 0.000000000000 0.000000000000 + 0.000000000000 59.118417834062 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.179644 0.000000 + + 2 2 0 0 -2.038260 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038260 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.635829 -38.837561 58.659408 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.179648 0.000000 0.000000 -0.000000 + 2 H 0.000000 0.000000 -2.259962 0.000000 0.000000 0.113732 + 3 H 0.000000 0.000000 -3.919686 0.000000 0.000000 -0.113732 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5633336277013807 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839500895 9.75D-05 9.52D-05 12.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583950089510 + One-electron energy = -3.412385408451 + Two-electron energy = 0.887481994975 + Nuclear repulsion energy = 0.940953323966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5852 + 2 -0.0796 + 3 0.6880 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.852467D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.547115 2 H s 3 0.547115 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962504D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.879784D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.231611 2 H s 3 -1.231611 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.505144903431 0.000000000000 0.000000000000 + 0.000000000000 62.505144903431 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.381430 0.000000 + + 2 2 0 0 -2.021187 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.021187 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.719359 -41.372184 62.019840 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.381431 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.506666 0.000000 0.000000 0.012267 + 3 H 0.000000 0.000000 -3.874765 0.000000 0.000000 -0.012267 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5839500895095766 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840202029 3.87D-05 3.13D-05 12.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584020202939 + One-electron energy = -3.418815293146 + Two-electron energy = 0.882304162796 + Nuclear repulsion energy = 0.952490927411 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5937 + 2 -0.0796 + 3 0.7095 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.936672D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545001 2 H s 3 0.545001 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956964D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.095177D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.256602 2 H s 3 -1.256602 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.006651638122 0.000000000000 0.000000000000 + 0.000000000000 68.006651638122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.662995 -0.000000 + + 2 2 0 0 -2.018765 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018765 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729955 -45.045032 67.478631 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.662996 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.666153 0.000000 0.000000 -0.008942 + 3 H 0.000000 0.000000 -3.996843 0.000000 0.000000 0.008942 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840202029393109 + neb: sum0a,sum0b,sum0,sum0_old= 3.6784034850679069E-002 3.0530313347031005E-002 3.0530313347031005E-002 3.6784034850679069E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 4.6341642536840838E-002 + + neb: Path Energy # 8 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840532919183952 + neb: 3 -1.5839475708300663 + neb: 4 -1.5647572502737077 + neb: 5 -1.5161387191500215 + neb: 6 -1.4597197136050764 + neb: 7 -1.4036118050199473 + neb: 8 -1.3514535730367845 + neb: 9 -1.3049350051443867 + neb: 10 -1.2645910598102930 + neb: 11 -1.2302795208367736 + neb: 12 -1.2014838124048017 + neb: 13 -1.1775236874673807 + neb: 14 -1.1576968232157749 + neb: 15 -1.1413538208427383 + neb: 16 -1.1279200787777035 + neb: 17 -1.1169178607733681 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0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584053 +H 0.000000 0.000000 2.114934 +H 0.000000 0.000000 1.408473 +H 0.000000 0.000000 -3.523407 + 3 +energy= -1.583948 +H 0.000000 0.000000 2.050211 +H 0.000000 0.000000 1.326137 +H 0.000000 0.000000 -3.376348 + 3 +energy= -1.564757 +H 0.000000 0.000000 2.069027 +H 0.000000 0.000000 1.197443 +H 0.000000 0.000000 -3.266470 + 3 +energy= -1.516139 +H 0.000000 0.000000 2.138642 +H 0.000000 0.000000 1.081581 +H 0.000000 0.000000 -3.220223 + 3 +energy= -1.459720 +H 0.000000 0.000000 2.214448 +H 0.000000 0.000000 0.977011 +H 0.000000 0.000000 -3.191459 + 3 +energy= -1.403612 +H 0.000000 0.000000 2.291188 +H 0.000000 0.000000 0.876891 +H 0.000000 0.000000 -3.168079 + 3 +energy= -1.351454 +H 0.000000 0.000000 2.367639 +H 0.000000 0.000000 0.778691 +H 0.000000 0.000000 -3.146331 + 3 +energy= -1.304935 +H 0.000000 0.000000 2.443148 +H 0.000000 0.000000 0.681339 +H 0.000000 0.000000 -3.124487 + 3 +energy= -1.264591 +H 0.000000 0.000000 2.517282 +H 0.000000 0.000000 0.584278 +H 0.000000 0.000000 -3.101560 + 3 +energy= -1.230280 +H 0.000000 0.000000 2.589758 +H 0.000000 0.000000 0.487162 +H 0.000000 0.000000 -3.076920 + 3 +energy= -1.201484 +H 0.000000 0.000000 2.660407 +H 0.000000 0.000000 0.389774 +H 0.000000 0.000000 -3.050181 + 3 +energy= -1.177524 +H 0.000000 0.000000 2.729152 +H 0.000000 0.000000 0.292005 +H 0.000000 0.000000 -3.021158 + 3 +energy= -1.157697 +H 0.000000 0.000000 2.795992 +H 0.000000 0.000000 0.193827 +H 0.000000 0.000000 -2.989818 + 3 +energy= -1.141354 +H 0.000000 0.000000 2.860973 +H 0.000000 0.000000 0.095255 +H 0.000000 0.000000 -2.956228 + 3 +energy= -1.127920 +H 0.000000 0.000000 2.924217 +H 0.000000 0.000000 -0.003701 +H 0.000000 0.000000 -2.920516 + 3 +energy= -1.116918 +H 0.000000 0.000000 2.985746 +H 0.000000 0.000000 -0.102930 +H 0.000000 0.000000 -2.882815 + 3 +energy= -1.107966 +H 0.000000 0.000000 3.045038 +H 0.000000 0.000000 -0.202303 +H 0.000000 0.000000 -2.842736 + 3 +energy= -1.100689 +H 0.000000 0.000000 3.102534 +H 0.000000 0.000000 -0.301837 +H 0.000000 0.000000 -2.800697 + 3 +energy= -1.094845 +H 0.000000 0.000000 3.157976 +H 0.000000 0.000000 -0.401481 +H 0.000000 0.000000 -2.756495 + 3 +energy= -1.090325 +H 0.000000 0.000000 3.210842 +H 0.000000 0.000000 -0.501332 +H 0.000000 0.000000 -2.709510 + 3 +energy= -1.087329 +H 0.000000 0.000000 3.259768 +H 0.000000 0.000000 -0.602590 +H 0.000000 0.000000 -2.657178 + 3 +energy= -1.278683 +H 0.000000 0.000000 3.243252 +H 0.000000 0.000000 -0.686456 +H 0.000000 0.000000 -2.556796 + 3 +energy= -1.343211 +H 0.000000 0.000000 3.225432 +H 0.000000 0.000000 -0.803649 +H 0.000000 0.000000 -2.421782 + 3 +energy= -1.395543 +H 0.000000 0.000000 3.222135 +H 0.000000 0.000000 -0.890865 +H 0.000000 0.000000 -2.331270 + 3 +energy= -1.452681 +H 0.000000 0.000000 3.224797 +H 0.000000 0.000000 -0.982693 +H 0.000000 0.000000 -2.242105 + 3 +energy= -1.511628 +H 0.000000 0.000000 3.236373 +H 0.000000 0.000000 -1.082142 +H 0.000000 0.000000 -2.154231 + 3 +energy= -1.563334 +H 0.000000 0.000000 3.270127 +H 0.000000 0.000000 -1.195920 +H 0.000000 0.000000 -2.074208 + 3 +energy= -1.583950 +H 0.000000 0.000000 3.376907 +H 0.000000 0.000000 -1.326470 +H 0.000000 0.000000 -2.050437 + 3 +energy= -1.584020 +H 0.000000 0.000000 3.525904 +H 0.000000 0.000000 -1.410867 +H 0.000000 0.000000 -2.115037 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 8 -1.364549 -1.141354 -1.584053 -1.087329 0.04634 0.01046 0.00863 0.03240 12.1 + + + it,converged= 8 F + neb: iteration # 9 + neb: using fixed point + neb: ||,= 4.8660544453700737E-002 0.25048894479169631 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840670119 4.34D-05 4.09D-05 12.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584067011942 + One-electron energy = -3.414886446686 + Two-electron energy = 0.881872962823 + Nuclear repulsion energy = 0.948946471921 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5921 + 2 -0.0796 + 3 0.7056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.921322D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545381 1 H s 2 0.545381 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957309D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.055610D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.251970 1 H s 2 -1.251970 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.853333761235 0.000000000000 0.000000000000 + 0.000000000000 67.853333761235 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.654928 0.000000 + + 2 2 0 0 -2.019206 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019206 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728046 -44.937600 67.326504 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.996190 0.000000 0.000000 -0.004918 + 2 H 0.000000 0.000000 2.658739 0.000000 0.000000 0.004918 + 3 H 0.000000 0.000000 -6.654929 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840670119417306 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840728585 1.03D-04 1.00D-04 12.4 + 2 -1.5840728610 5.99D-07 5.86D-07 12.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584072861010 + One-electron energy = -3.422710156955 + Two-electron energy = 0.889303553074 + Nuclear repulsion energy = 0.949333742871 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5886 + 2 -0.0796 + 3 0.6965 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.885898D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546268 1 H s 2 0.546268 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962066D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.964814D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.241412 1 H s 2 -1.241412 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.292891688632 0.000000000000 0.000000000000 + 0.000000000000 62.292891688632 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.371483 0.000000 + + 2 2 0 0 -2.020225 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020225 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723600 -41.245335 61.809234 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.862319 0.000000 0.000000 0.004098 + 2 H 0.000000 0.000000 2.509165 0.000000 0.000000 -0.004098 + 3 H 0.000000 0.000000 -6.371484 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840728610104122 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5688908026 1.30D-04 1.22D-04 12.4 + 2 -1.5688907649 1.08D-06 1.00D-06 12.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.568890764853 + One-electron energy = -3.282014299961 + Two-electron energy = 0.872258875806 + Nuclear repulsion energy = 0.840864659302 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5352 + 2 -0.0798 + 3 0.5678 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.352080D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.561119 1 H s 2 0.561119 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.977780D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.677847D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.101677 1 H s 2 -1.101678 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.168288446281 0.000000000000 0.000000000000 + 0.000000000000 58.168288446281 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.133152 0.000000 + + 2 2 0 0 -2.035515 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035515 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.650501 -38.265127 57.716656 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.870704 0.000000 0.000000 0.101877 + 2 H 0.000000 0.000000 2.262453 0.000000 0.000000 -0.101877 + 3 H 0.000000 0.000000 -6.133157 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5688907648531472 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5203822294 1.51D-04 1.34D-04 12.4 + 2 -1.5203822369 1.23D-06 1.10D-06 12.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.520382236933 + One-electron energy = -3.092559180679 + Two-electron energy = 0.841460952128 + Nuclear repulsion energy = 0.730715991618 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4712 + 2 -0.0800 + 3 0.4304 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.711876D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.582883 1 H s 2 0.582883 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995997D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.303997D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.972809 1 H s 2 -0.972810 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.184858867415 0.000000000000 0.000000000000 + 0.000000000000 57.184858867415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 6.044237 0.000000 + + 2 2 0 0 -2.051805 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051805 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551238 -37.182448 56.740862 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.007376 0.000000 0.000000 0.155840 + 2 H 0.000000 0.000000 2.036873 0.000000 0.000000 -0.155840 + 3 H 0.000000 0.000000 -6.044249 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5203822369330169 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4634174734 6.98D-05 5.91D-05 12.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463417473356 + One-electron energy = -2.935880411758 + Two-electron energy = 0.814545807060 + Nuclear repulsion energy = 0.657917131341 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4197 + 2 -0.0801 + 3 0.3317 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.196913D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.603204 1 H s 2 0.603204 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010474D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.316977D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.893834 1 H s 2 -0.893837 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.995250181610 0.000000000000 0.000000000000 + 0.000000000000 56.995250181610 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 5.992718 0.000000 + + 2 2 0 0 -2.059974 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059974 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.471655 -36.562444 56.552725 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.154665 0.000000 0.000000 0.169329 + 2 H 0.000000 0.000000 1.838077 0.000000 0.000000 -0.169329 + 3 H 0.000000 0.000000 -5.992742 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4634174733563761 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4067889337 1.57D-04 1.28D-04 12.5 + 2 -1.4067889440 7.21D-07 5.57D-07 12.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.406788943983 + One-electron energy = -2.805235970186 + Two-electron energy = 0.792465630388 + Nuclear repulsion energy = 0.605981395815 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3764 + 2 -0.0802 + 3 0.2574 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.763975D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.621603 1 H s 2 0.621603 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020991D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.574047D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.841567 1 H s 2 -0.841572 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.091786883246 0.000000000000 0.000000000000 + 0.000000000000 57.091786883246 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.951329 0.000000 + + 2 2 0 0 -2.060828 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060828 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.415397 -36.068401 56.648512 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.302359 0.000000 0.000000 0.164920 + 2 H 0.000000 0.000000 1.649023 0.000000 0.000000 -0.164919 + 3 H 0.000000 0.000000 -5.951382 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4067889439833077 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3541332493 1.86D-04 1.46D-04 12.6 + 2 -1.3541332653 5.86D-07 4.04D-07 12.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.354133265251 + One-electron energy = -2.696274069744 + Two-electron energy = 0.775060467141 + Nuclear repulsion energy = 0.567080337352 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3393 + 2 -0.0803 + 3 0.2004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.392909D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.637874 1 H s 2 0.637875 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.027477D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.003785D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.805214 1 H s 2 -0.805223 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.343649468922 0.000000000000 0.000000000000 + 0.000000000000 57.343649468922 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.912786 -0.000000 + + 2 2 0 0 -2.055822 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055822 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383475 -35.611704 56.898419 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.448925 0.000000 0.000000 0.151649 + 2 H 0.000000 0.000000 1.463967 0.000000 0.000000 -0.151648 + 3 H 0.000000 0.000000 -5.912892 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3541332652513129 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3071558080 1.18D-04 8.96D-05 12.6 + 2 -1.3071558149 6.87D-08 4.93D-08 12.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.307155814934 + One-electron energy = -2.606186949319 + Two-electron energy = 0.761869865605 + Nuclear repulsion energy = 0.537161268780 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3074 + 2 -0.0803 + 3 0.1562 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.074277D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.651925 1 H s 2 0.651927 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030089D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.562150D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.779169 1 H s 2 -0.779185 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.692997720305 0.000000000000 0.000000000000 + 0.000000000000 57.692997720305 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.873908 -0.000000 + + 2 2 0 0 -2.046703 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.046703 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375196 -35.154558 57.245055 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.593446 0.000000 0.000000 0.134582 + 2 H 0.000000 0.000000 1.280666 0.000000 0.000000 -0.134580 + 3 H 0.000000 0.000000 -5.874113 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3071558149337945 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2664037732 1.39D-04 1.02D-04 12.6 + 2 -1.2664037835 2.91D-06 2.91D-06 12.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.266403783453 + One-electron energy = -2.532536727775 + Two-electron energy = 0.752305399032 + Nuclear repulsion energy = 0.513827545290 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2802 + 2 -0.0803 + 3 0.1218 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.801771D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.663795 1 H s 2 0.663798 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029157D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.217664D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.760147 1 H s 2 -0.760178 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.106394879063 0.000000000000 0.000000000000 + 0.000000000000 58.106394879063 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000039 5.832872 -0.000000 + + 2 2 0 0 -2.035183 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035183 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.388348 -34.676264 57.655243 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.735255 0.000000 0.000000 0.116599 + 2 H 0.000000 0.000000 1.098009 0.000000 0.000000 -0.116595 + 3 H 0.000000 0.000000 -5.833265 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2664037834529438 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2317391217 1.60D-04 1.15D-04 12.7 + 2 -1.2317391111 1.92D-06 1.90D-06 12.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.231739111139 + One-electron energy = -2.473087899316 + Two-electron energy = 0.745798481105 + Nuclear repulsion energy = 0.495550307072 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2570 + 2 -0.0803 + 3 0.0947 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.569898D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673618 1 H s 2 0.673626 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.025064D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999972 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.470633D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.746088 1 H s 2 -0.746144 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.562136273076 0.000000000000 0.000000000000 + 0.000000000000 58.562136273076 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.788460 -0.000000 + + 2 2 0 0 -2.022708 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.022708 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.419291 -34.164051 58.107446 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.873893 0.000000 0.000000 0.099349 + 2 H 0.000000 0.000000 0.915307 0.000000 0.000000 -0.099341 + 3 H 0.000000 0.000000 -5.789199 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2317391111389500 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2026438043 1.83D-04 1.30D-04 12.7 + 2 -1.2026437958 7.59D-06 7.56D-06 12.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.202643795790 + One-electron energy = -2.425822906672 + Two-electron energy = 0.741866750274 + Nuclear repulsion energy = 0.481312360608 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2373 + 2 -0.0802 + 3 0.0733 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.373414D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.681579 1 H s 2 0.681601 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018178D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999950 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.329307D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.735633 1 H s 2 -0.735728 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.046445471583 0.000000000000 0.000000000000 + 0.000000000000 59.046445471583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 5.739805 -0.000000 + + 2 2 0 0 -2.010365 -0.649495 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.010365 -0.649495 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.463557 -33.610382 58.587994 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.009076 0.000000 0.000000 0.083724 + 2 H 0.000000 0.000000 0.732105 0.000000 0.000000 -0.083710 + 3 H 0.000000 0.000000 -5.741182 0.000000 0.000000 -0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2026437957898333 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1784333794 2.06D-04 1.48D-04 12.7 + 2 -1.1784333734 3.36D-07 2.46D-07 12.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.178433373431 + One-electron energy = -2.388977182811 + Two-electron energy = 0.740123741342 + Nuclear repulsion energy = 0.470420068037 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2207 + 2 -0.0801 + 3 0.0562 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.207403D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687903 1 H s 2 0.687937 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008899D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999910 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.621749D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.727831 1 H s 2 -0.728010 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.552013742290 0.000000000000 0.000000000000 + 0.000000000000 59.552013742290 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 5.686286 -0.000000 + + 2 2 0 0 -1.998890 -0.649469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.998890 -0.649469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.516949 -33.012077 59.089637 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.140670 0.000000 0.000000 0.070069 + 2 H 0.000000 0.000000 0.548150 0.000000 0.000000 -0.070044 + 3 H 0.000000 0.000000 -5.688820 0.000000 0.000000 -0.000025 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1784333734309815 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1584004188 2.28D-04 1.65D-04 12.8 + 2 -1.1584004151 4.10D-07 3.05D-07 12.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.158400415143 + One-electron energy = -2.361072429501 + Two-electron energy = 0.740277338473 + Nuclear repulsion energy = 0.462394675886 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2068 + 2 -0.0800 + 3 0.0425 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.067514D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692805 1 H s 2 0.692867 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997090D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999839 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.250035D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722006 1 H s 2 -0.722326 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.076578533856 0.000000000000 0.000000000000 + 0.000000000000 60.076578533856 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000083 5.627387 -0.000000 + + 2 2 0 0 -1.988717 -0.649424 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.988717 -0.649424 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.574496 -32.369520 59.610129 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.268650 0.000000 0.000000 0.058377 + 2 H 0.000000 0.000000 0.363350 0.000000 0.000000 -0.058333 + 3 H 0.000000 0.000000 -5.632000 0.000000 0.000000 -0.000044 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1584004151426561 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1418902500 2.48D-04 1.81D-04 12.8 + 2 -1.1418902460 2.59D-07 2.10D-07 12.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.141890246023 + One-electron energy = -2.340920291381 + Two-electron energy = 0.742122452066 + Nuclear repulsion energy = 0.456907593292 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1950 + 2 -0.0798 + 3 0.0314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.950074D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696499 1 H s 2 0.696612 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.982292D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999714 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.141704D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717637 1 H s 2 -0.718206 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.621390829616 0.000000000000 0.000000000000 + 0.000000000000 60.621390829616 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000215 5.562486 -0.000000 + + 2 2 0 0 -1.980050 -0.649347 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980050 -0.649347 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.632580 -31.685712 60.150712 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.393085 0.000000 0.000000 0.048474 + 2 H 0.000000 0.000000 0.177710 0.000000 0.000000 -0.048398 + 3 H 0.000000 0.000000 -5.570795 0.000000 0.000000 -0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1418902460225540 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1283234427 2.68D-04 1.96D-04 12.8 + 2 -1.1283234407 4.15D-07 2.93D-07 12.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.128323440653 + One-electron energy = -2.327605527165 + Two-electron energy = 0.745542592001 + Nuclear repulsion energy = 0.453739494511 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1852 + 2 -0.0796 + 3 0.0224 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.852069D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699170 1 H s 2 0.699372 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963284D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999495 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.243940D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714306 1 H s 2 -0.715310 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.190887520639 0.000000000000 0.000000000000 + 0.000000000000 61.190887520639 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000424 5.490591 -0.000000 + + 2 2 0 0 -1.972927 -0.649217 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.972927 -0.649217 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.688537 -30.965905 60.715786 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.514176 0.000000 0.000000 0.040147 + 2 H 0.000000 0.000000 -0.008762 0.000000 0.000000 -0.040017 + 3 H 0.000000 0.000000 -5.505413 0.000000 0.000000 -0.000129 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1283234406527856 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1172169393 2.85D-04 2.09D-04 12.9 + 2 -1.1172169379 5.98D-07 4.50D-07 12.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117216937941 + One-electron energy = -2.320500366507 + Two-electron energy = 0.750513356982 + Nuclear repulsion energy = 0.452770071584 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1771 + 2 -0.0794 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.771289D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700950 1 H s 2 0.701306 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937906D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999114 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.521210D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711658 1 H s 2 -0.713417 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.788653156432 0.000000000000 0.000000000000 + 0.000000000000 61.788653156432 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000708 5.409925 0.000000 + + 2 2 0 0 -1.967299 -0.649004 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967299 -0.649004 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.740887 -30.217348 61.308911 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.631969 0.000000 0.000000 0.033209 + 2 H 0.000000 0.000000 -0.195841 0.000000 0.000000 -0.032986 + 3 H 0.000000 0.000000 -5.436128 0.000000 0.000000 -0.000222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1172169379409111 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 12.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 12.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1081957999 3.10D-04 2.26D-04 12.9 + 2 -1.1081958015 8.75D-07 6.78D-07 12.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108195801546 + One-electron energy = -2.319461928366 + Two-electron energy = 0.757198038961 + Nuclear repulsion energy = 0.454068087860 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1707 + 2 -0.0790 + 3 0.0096 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.706591D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701888 1 H s 2 0.702517 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.902803D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998446 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.553880D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709354 1 H s 2 -0.712427 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.387316287520 0.000000000000 0.000000000000 + 0.000000000000 62.387316287520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001000 5.315760 -0.000000 + + 2 2 0 0 -1.963096 -0.648663 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963096 -0.648663 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.789298 -29.435284 61.902926 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.745124 0.000000 0.000000 0.027514 + 2 H 0.000000 0.000000 -0.383261 0.000000 0.000000 -0.027125 + 3 H 0.000000 0.000000 -5.361864 0.000000 0.000000 -0.000389 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1081958015457156 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1008688732 3.40D-04 2.46D-04 13.0 + 2 -1.1008688812 1.28D-06 1.01D-06 13.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.100868881193 + One-electron energy = -2.324217698141 + Two-electron energy = 0.765747886726 + Nuclear repulsion energy = 0.457600930222 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1657 + 2 -0.0785 + 3 0.0054 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.657169D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701938 1 H s 2 0.703058 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.853275D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997260 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.381685D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712340 2 H s 1 0.706992 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.009703103382 0.000000000000 0.000000000000 + 0.000000000000 63.009703103382 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001090 5.202640 -0.000000 + + 2 2 0 0 -1.960218 -0.648135 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960218 -0.648135 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.835142 -28.642753 62.520480 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.854693 0.000000 0.000000 0.022868 + 2 H 0.000000 0.000000 -0.571043 0.000000 0.000000 -0.022164 + 3 H 0.000000 0.000000 -5.283650 0.000000 0.000000 -0.000703 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1008688811927643 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0949943320 3.87D-04 2.77D-04 13.0 + 2 -1.0949944643 1.81D-06 1.47D-06 13.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094994464267 + One-electron energy = -2.335137613336 + Two-electron energy = 0.776586571231 + Nuclear repulsion energy = 0.463556577839 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1624 + 2 -0.0778 + 3 0.0029 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.624445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700829 1 H s 2 0.702868 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.783845D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995081 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.889661D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713346 2 H s 1 0.704014 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.642494346165 0.000000000000 0.000000000000 + 0.000000000000 63.642494346165 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000451 5.057500 -0.000000 + + 2 2 0 0 -1.958688 -0.647341 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958688 -0.647341 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880774 -27.856166 63.148358 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.960047 0.000000 0.000000 0.019114 + 2 H 0.000000 0.000000 -0.759086 0.000000 0.000000 -0.017782 + 3 H 0.000000 0.000000 -5.200960 0.000000 0.000000 -0.001332 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0949944642666296 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0904609553 4.87D-04 3.44D-04 13.0 + 2 -1.0904611964 2.45D-06 2.17D-06 13.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090461196373 + One-electron energy = -2.353319526629 + Two-electron energy = 0.790545612060 + Nuclear repulsion energy = 0.472312718196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1613 + 2 -0.0769 + 3 0.0027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.613494D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701712 2 H s 1 0.697797 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.690017D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990794 3 H s 1 -0.154841 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.721513D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715925 2 H s 1 0.699369 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.259507998349 0.000000000000 0.000000000000 + 0.000000000000 64.259507998349 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002124 4.851338 -0.000000 + + 2 2 0 0 -1.958768 -0.646188 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958768 -0.646188 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929505 -27.108586 63.760581 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.060145 0.000000 0.000000 0.016089 + 2 H 0.000000 0.000000 -0.947700 0.000000 0.000000 -0.013383 + 3 H 0.000000 0.000000 -5.112445 0.000000 0.000000 -0.002706 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0904611963730999 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0874858066 7.61D-04 5.43D-04 13.1 + 2 -1.0874865916 4.16D-06 3.58D-06 13.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087486591568 + One-electron energy = -2.382351206937 + Two-electron energy = 0.809977220248 + Nuclear repulsion energy = 0.484887395120 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1642 + 2 -0.0758 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.641742D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698811 2 H s 1 0.690152 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.575371D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.980612 3 H s 1 -0.218128 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.944106D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721370 2 H s 1 0.690013 1 H s + 3 0.190130 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.776602565224 0.000000000000 0.000000000000 + 0.000000000000 64.776602565224 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.96 0.96 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009418 4.492146 0.000000 + + 2 2 0 0 -1.961621 -0.644581 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961621 -0.644581 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.982887 -26.484223 64.273661 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.152082 0.000000 0.000000 0.013606 + 2 H 0.000000 0.000000 -1.139355 0.000000 0.000000 -0.007269 + 3 H 0.000000 0.000000 -5.012726 0.000000 0.000000 -0.006337 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0874865915682546 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2798471918 2.18D-05 2.05D-05 13.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.279847191847 + One-electron energy = -2.533108880311 + Two-electron energy = 0.743677815354 + Nuclear repulsion energy = 0.509583873109 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2891 + 2 -0.0802 + 3 0.1328 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.891476D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659918 2 H s 3 0.659920 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016209D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.327753D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.766122 2 H s 3 -0.766110 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.027906374059 0.000000000000 0.000000000000 + 0.000000000000 63.027906374059 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.127736 0.000000 + + 2 2 0 0 -2.039352 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039352 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381657 -38.200065 62.538542 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.127858 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.301462 0.000000 0.000000 0.122825 + 3 H 0.000000 0.000000 -4.826396 0.000000 0.000000 -0.122827 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2798471918472922 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3442877393 2.09D-05 2.08D-05 13.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.344287739320 + One-electron energy = -2.661425969330 + Two-electron energy = 0.764425186425 + Nuclear repulsion energy = 0.552713043585 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3325 + 2 -0.0802 + 3 0.1907 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.325438D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640854 2 H s 3 0.640853 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018866D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.906612D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799337 2 H s 3 -0.799333 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.903937979120 0.000000000000 0.000000000000 + 0.000000000000 60.903937979120 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.097919 0.000000 + + 2 2 0 0 -2.054274 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054274 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379998 -37.834840 60.431065 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.097982 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.523706 0.000000 0.000000 0.148434 + 3 H 0.000000 0.000000 -4.574276 0.000000 0.000000 -0.148435 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3442877393204649 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3972209973 7.83D-06 6.39D-06 13.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.397220997320 + One-electron energy = -2.773337663890 + Two-electron energy = 0.783448267127 + Nuclear repulsion energy = 0.592668399443 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3695 + 2 -0.0802 + 3 0.2463 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.694917D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624609 2 H s 3 0.624609 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015702D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.463239D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834263 2 H s 3 -0.834260 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.762012142047 0.000000000000 0.000000000000 + 0.000000000000 59.762012142047 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.089377 0.000000 + + 2 2 0 0 -2.060326 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060326 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408068 -37.730423 59.298005 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.089413 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.688870 0.000000 0.000000 0.163056 + 3 H 0.000000 0.000000 -4.400543 0.000000 0.000000 -0.163057 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3972209973202823 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4542317570 4.00D-05 3.48D-05 13.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.454231756961 + One-electron energy = -2.905560759650 + Two-electron energy = 0.806782797385 + Nuclear repulsion energy = 0.644546205304 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4123 + 2 -0.0801 + 3 0.3184 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.123059D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606276 2 H s 3 0.606276 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008154D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.184417D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.884080 2 H s 3 -0.884078 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.871237518545 0.000000000000 0.000000000000 + 0.000000000000 58.871237518545 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.088430 0.000000 + + 2 2 0 0 -2.060568 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060568 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.461075 -37.718704 58.414147 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088449 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.858827 0.000000 0.000000 0.169522 + 3 H 0.000000 0.000000 -4.229622 0.000000 0.000000 -0.169522 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4542317569606134 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5132942725 8.33D-05 7.31D-05 13.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.513294272521 + One-electron energy = -3.066110737156 + Two-electron energy = 0.835399943449 + Nuclear repulsion energy = 0.717416521187 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4640 + 2 -0.0800 + 3 0.4160 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.640249D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585577 2 H s 3 0.585577 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995867D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.160360D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.960607 2 H s 3 -0.960606 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.298718408305 0.000000000000 0.000000000000 + 0.000000000000 58.298718408305 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.099987 0.000000 + + 2 2 0 0 -2.053295 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053295 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.539852 -37.859467 57.846073 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.099997 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.042245 0.000000 0.000000 0.159073 + 3 H 0.000000 0.000000 -4.057752 0.000000 0.000000 -0.159073 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5132942725211973 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5659139104 1.19D-04 1.11D-04 13.3 + 2 -1.5659138730 1.03D-06 9.51D-07 13.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.565913873012 + One-electron energy = -3.264388502288 + Two-electron energy = 0.868898336244 + Nuclear repulsion energy = 0.829576293032 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5298 + 2 -0.0798 + 3 0.5554 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.297515D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.562804 2 H s 3 0.562804 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.978619D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.554129D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.089198 2 H s 3 -1.089197 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.525806009745 0.000000000000 0.000000000000 + 0.000000000000 58.525806009745 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.149917 0.000000 + + 2 2 0 0 -2.037039 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037039 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.642428 -38.471044 58.071397 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.149921 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.256700 0.000000 0.000000 0.108623 + 3 H 0.000000 0.000000 -3.893222 0.000000 0.000000 -0.108623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5659138730117030 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840706801 1.02D-04 9.95D-05 13.3 + 2 -1.5840706826 5.91D-07 5.79D-07 13.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584070682623 + One-electron energy = -3.422305011285 + Two-electron energy = 0.889216317273 + Nuclear repulsion energy = 0.949018011389 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5885 + 2 -0.0796 + 3 0.6962 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.884744D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.546297 2 H s 3 0.546297 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.962069D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.961869D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.241071 2 H s 3 -1.241071 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.314474574860 0.000000000000 0.000000000000 + 0.000000000000 62.314474574860 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.372567 0.000000 + + 2 2 0 0 -2.020258 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020258 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723454 -41.259148 61.830650 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.372568 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509450 0.000000 0.000000 0.004385 + 3 H 0.000000 0.000000 -3.863118 0.000000 0.000000 -0.004385 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840706826230104 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840412846 3.97D-05 3.33D-05 13.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584041284602 + One-electron energy = -3.417383910998 + Two-electron energy = 0.882174336882 + Nuclear repulsion energy = 0.951168289515 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5931 + 2 -0.0796 + 3 0.7080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.930806D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545146 2 H s 3 0.545146 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957111D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.080040D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.254828 2 H s 3 -1.254828 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.924974661603 0.000000000000 0.000000000000 + 0.000000000000 67.924974661603 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.658767 -0.000000 + + 2 2 0 0 -2.018934 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018934 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729227 -44.988712 67.397589 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.658768 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.662748 0.000000 0.000000 -0.007395 + 3 H 0.000000 0.000000 -3.996019 0.000000 0.000000 0.007395 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840412846020342 + neb: sum0a,sum0b,sum0,sum0_old= 3.0530313347031005E-002 2.5564995540822224E-002 2.5564995540822224E-002 3.0530313347031005E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 4.2974304084737555E-002 + + neb: Path Energy # 9 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840670119417306 + neb: 3 -1.5840728610104122 + neb: 4 -1.5688907648531472 + neb: 5 -1.5203822369330169 + neb: 6 -1.4634174733563761 + neb: 7 -1.4067889439833077 + neb: 8 -1.3541332652513129 + neb: 9 -1.3071558149337945 + neb: 10 -1.2664037834529438 + neb: 11 -1.2317391111389500 + neb: 12 -1.2026437957898333 + neb: 13 -1.1784333734309815 + neb: 14 -1.1584004151426561 + neb: 15 -1.1418902460225540 + neb: 16 -1.1283234406527856 + neb: 17 -1.1172169379409111 + neb: 18 -1.1081958015457156 + neb: 19 -1.1008688811927643 + neb: 20 -1.0949944642666296 + neb: 21 -1.0904611963730999 + neb: 22 -1.0874865915682546 + neb: 23 -1.2798471918472922 + neb: 24 -1.3442877393204649 + neb: 25 -1.3972209973202823 + neb: 26 -1.4542317569606134 + neb: 27 -1.5132942725211973 + neb: 28 -1.5659138730117030 + neb: 29 -1.5840706826230104 + neb: 30 -1.5840412846020342 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * * + neb: : * + neb: : + neb: : * + neb: : * * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * * + neb: -0.158E+01 * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584067 +H 0.000000 0.000000 2.114692 +H 0.000000 0.000000 1.406943 +H 0.000000 0.000000 -3.521635 + 3 +energy= -1.584073 +H 0.000000 0.000000 2.043851 +H 0.000000 0.000000 1.327792 +H 0.000000 0.000000 -3.371643 + 3 +energy= -1.568891 +H 0.000000 0.000000 2.048288 +H 0.000000 0.000000 1.197238 +H 0.000000 0.000000 -3.245526 + 3 +energy= -1.520382 +H 0.000000 0.000000 2.120611 +H 0.000000 0.000000 1.077866 +H 0.000000 0.000000 -3.198478 + 3 +energy= -1.463417 +H 0.000000 0.000000 2.198553 +H 0.000000 0.000000 0.972668 +H 0.000000 0.000000 -3.171221 + 3 +energy= -1.406789 +H 0.000000 0.000000 2.276709 +H 0.000000 0.000000 0.872625 +H 0.000000 0.000000 -3.149334 + 3 +energy= -1.354133 +H 0.000000 0.000000 2.354269 +H 0.000000 0.000000 0.774698 +H 0.000000 0.000000 -3.128966 + 3 +energy= -1.307156 +H 0.000000 0.000000 2.430746 +H 0.000000 0.000000 0.677699 +H 0.000000 0.000000 -3.108445 + 3 +energy= -1.266404 +H 0.000000 0.000000 2.505788 +H 0.000000 0.000000 0.581041 +H 0.000000 0.000000 -3.086829 + 3 +energy= -1.231739 +H 0.000000 0.000000 2.579152 +H 0.000000 0.000000 0.484359 +H 0.000000 0.000000 -3.063511 + 3 +energy= -1.202644 +H 0.000000 0.000000 2.650688 +H 0.000000 0.000000 0.387413 +H 0.000000 0.000000 -3.038101 + 3 +energy= -1.178433 +H 0.000000 0.000000 2.720324 +H 0.000000 0.000000 0.290068 +H 0.000000 0.000000 -3.010393 + 3 +energy= -1.158400 +H 0.000000 0.000000 2.788049 +H 0.000000 0.000000 0.192276 +H 0.000000 0.000000 -2.980325 + 3 +energy= -1.141890 +H 0.000000 0.000000 2.853897 +H 0.000000 0.000000 0.094040 +H 0.000000 0.000000 -2.947937 + 3 +energy= -1.128323 +H 0.000000 0.000000 2.917975 +H 0.000000 0.000000 -0.004637 +H 0.000000 0.000000 -2.913338 + 3 +energy= -1.117217 +H 0.000000 0.000000 2.980308 +H 0.000000 0.000000 -0.103634 +H 0.000000 0.000000 -2.876674 + 3 +energy= -1.108196 +H 0.000000 0.000000 3.040188 +H 0.000000 0.000000 -0.202813 +H 0.000000 0.000000 -2.837375 + 3 +energy= -1.100869 +H 0.000000 0.000000 3.098169 +H 0.000000 0.000000 -0.302183 +H 0.000000 0.000000 -2.795986 + 3 +energy= -1.094994 +H 0.000000 0.000000 3.153920 +H 0.000000 0.000000 -0.401691 +H 0.000000 0.000000 -2.752229 + 3 +energy= -1.090461 +H 0.000000 0.000000 3.206889 +H 0.000000 0.000000 -0.501501 +H 0.000000 0.000000 -2.705388 + 3 +energy= -1.087487 +H 0.000000 0.000000 3.255540 +H 0.000000 0.000000 -0.602921 +H 0.000000 0.000000 -2.652619 + 3 +energy= -1.279847 +H 0.000000 0.000000 3.242722 +H 0.000000 0.000000 -0.688704 +H 0.000000 0.000000 -2.554018 + 3 +energy= -1.344288 +H 0.000000 0.000000 3.226912 +H 0.000000 0.000000 -0.806310 +H 0.000000 0.000000 -2.420602 + 3 +energy= -1.397221 +H 0.000000 0.000000 3.222377 +H 0.000000 0.000000 -0.893711 +H 0.000000 0.000000 -2.328666 + 3 +energy= -1.454232 +H 0.000000 0.000000 3.221867 +H 0.000000 0.000000 -0.983649 +H 0.000000 0.000000 -2.238218 + 3 +energy= -1.513294 +H 0.000000 0.000000 3.227978 +H 0.000000 0.000000 -1.080709 +H 0.000000 0.000000 -2.147269 + 3 +energy= -1.565914 +H 0.000000 0.000000 3.254397 +H 0.000000 0.000000 -1.194194 +H 0.000000 0.000000 -2.060203 + 3 +energy= -1.584071 +H 0.000000 0.000000 3.372217 +H 0.000000 0.000000 -1.327943 +H 0.000000 0.000000 -2.044273 + 3 +energy= -1.584041 +H 0.000000 0.000000 3.523667 +H 0.000000 0.000000 -1.409065 +H 0.000000 0.000000 -2.114602 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 9 -1.367613 -1.141890 -1.584073 -1.087487 0.04297 0.00957 0.00903 0.04109 13.4 + + + it,converged= 9 F + neb: iteration # 10 + neb: using fixed point + neb: ||,= 5.3643947710436735E-002 0.25303819079378881 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840728449 4.46D-05 4.19D-05 13.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584072844939 + One-electron energy = -3.414169479696 + Two-electron energy = 0.881805117504 + Nuclear repulsion energy = 0.948291517254 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5918 + 2 -0.0796 + 3 0.7048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.918412D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545454 1 H s 2 0.545454 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957381D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.048124D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.251096 1 H s 2 -1.251096 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.814955422130 0.000000000000 0.000000000000 + 0.000000000000 67.814955422130 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.652935 0.000000 + + 2 2 0 0 -2.019290 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019290 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727683 -44.911067 67.288424 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.995836 0.000000 0.000000 -0.004163 + 2 H 0.000000 0.000000 2.657099 0.000000 0.000000 0.004163 + 3 H 0.000000 0.000000 -6.652935 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840728449386845 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840869924 4.52D-06 4.25D-06 13.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086992375 + One-electron energy = -3.428972461615 + Two-electron energy = 0.890443051205 + Nuclear repulsion energy = 0.954442418035 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7016 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905826D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545768 1 H s 2 0.545768 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961832D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.015804D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.247329 1 H s 2 -1.247329 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.132513613305 0.000000000000 0.000000000000 + 0.000000000000 62.132513613305 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.363778 0.000000 + + 2 2 0 0 -2.019652 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019652 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726106 -41.147204 61.650102 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.854042 0.000000 0.000000 -0.000928 + 2 H 0.000000 0.000000 2.509737 0.000000 0.000000 0.000928 + 3 H 0.000000 0.000000 -6.363779 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840869923749250 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5731442411 4.02D-05 3.83D-05 13.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.573144241109 + One-electron energy = -3.311233764528 + Two-electron energy = 0.878154200035 + Nuclear repulsion energy = 0.859935323385 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5439 + 2 -0.0798 + 3 0.5878 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.439272D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.558493 1 H s 2 0.558493 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.976824D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.878347D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.122257 1 H s 2 -1.122257 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.305014847332 0.000000000000 0.000000000000 + 0.000000000000 57.305014847332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.090264 0.000000 + + 2 2 0 0 -2.033055 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033055 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.663188 -37.740883 56.860085 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.827129 0.000000 0.000000 0.090040 + 2 H 0.000000 0.000000 2.263140 0.000000 0.000000 -0.090039 + 3 H 0.000000 0.000000 -6.090268 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5731442411085461 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5249987244 6.66D-05 5.91D-05 13.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524998724414 + One-electron energy = -3.111060370874 + Two-electron energy = 0.845872237630 + Nuclear repulsion energy = 0.740189408830 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4760 + 2 -0.0800 + 3 0.4402 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.760252D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.581091 1 H s 2 0.581091 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996337D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.402136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981287 1 H s 2 -0.981289 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.290847443660 0.000000000000 0.000000000000 + 0.000000000000 56.290847443660 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 5.998361 0.000000 + + 2 2 0 0 -2.050748 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050748 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.558938 -36.629989 55.853792 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.969512 0.000000 0.000000 0.153385 + 2 H 0.000000 0.000000 2.028862 0.000000 0.000000 -0.153385 + 3 H 0.000000 0.000000 -5.998374 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5249987244136816 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4674154099 1.53D-04 1.30D-04 13.8 + 2 -1.4674154187 1.03D-06 8.77D-07 13.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.467415418710 + One-electron energy = -2.949434012407 + Two-electron energy = 0.818045332592 + Nuclear repulsion energy = 0.663973261104 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4230 + 2 -0.0801 + 3 0.3376 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.229634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.601854 1 H s 2 0.601854 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011544D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.376455D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.898275 1 H s 2 -0.898278 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.165486706713 0.000000000000 0.000000000000 + 0.000000000000 56.165486706713 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.949793 0.000000 + + 2 2 0 0 -2.059658 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059658 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.476436 -36.049854 55.729404 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.121393 0.000000 0.000000 0.169111 + 2 H 0.000000 0.000000 1.828429 0.000000 0.000000 -0.169111 + 3 H 0.000000 0.000000 -5.949821 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4674154187104431 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4102286767 1.00D-04 8.16D-05 13.8 + 2 -1.4102286809 4.58D-07 3.71D-07 13.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.410228680860 + One-electron energy = -2.816124433148 + Two-electron energy = 0.795397398318 + Nuclear repulsion energy = 0.610498353970 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3789 + 2 -0.0802 + 3 0.2615 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.789027D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.620516 1 H s 2 0.620517 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022499D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.614772D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.844283 1 H s 2 -0.844289 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.319846553844 0.000000000000 0.000000000000 + 0.000000000000 56.319846553844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000014 5.911370 0.000000 + + 2 2 0 0 -2.060963 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060963 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.418188 -35.594444 55.882565 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.271973 0.000000 0.000000 0.165522 + 2 H 0.000000 0.000000 1.639456 0.000000 0.000000 -0.165521 + 3 H 0.000000 0.000000 -5.911429 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4102286808604756 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3570479582 1.20D-04 9.38D-05 13.8 + 2 -1.3570479647 3.00D-07 2.27D-07 13.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.357047964720 + One-electron energy = -2.705336780569 + Two-electron energy = 0.777576819266 + Nuclear repulsion energy = 0.570711996583 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3413 + 2 -0.0803 + 3 0.2033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.412973D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.636989 1 H s 2 0.636990 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029267D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.033065D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.807004 1 H s 2 -0.807014 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.623390587997 0.000000000000 0.000000000000 + 0.000000000000 56.623390587997 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.875584 -0.000000 + + 2 2 0 0 -2.056243 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056243 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.384657 -35.173259 56.183753 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.420748 0.000000 0.000000 0.152560 + 2 H 0.000000 0.000000 1.454952 0.000000 0.000000 -0.152559 + 3 H 0.000000 0.000000 -5.875700 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3570479647197424 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3095846038 1.42D-04 1.08D-04 13.9 + 2 -1.3095846138 5.88D-07 5.81D-07 13.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.309584613759 + One-electron energy = -2.613855293727 + Two-electron energy = 0.764063219390 + Nuclear repulsion energy = 0.540207460578 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3091 + 2 -0.0803 + 3 0.1584 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.090594D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.651207 1 H s 2 0.651209 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.032028D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.583736D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.780397 1 H s 2 -0.780415 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.021810316251 0.000000000000 0.000000000000 + 0.000000000000 57.021810316251 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000029 5.839367 -0.000000 + + 2 2 0 0 -2.047284 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047284 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375069 -34.750164 56.579079 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.567195 0.000000 0.000000 0.135567 + 2 H 0.000000 0.000000 1.272396 0.000000 0.000000 -0.135564 + 3 H 0.000000 0.000000 -5.839591 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3095846137594560 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2683980754 1.67D-04 1.23D-04 13.9 + 2 -1.2683980902 1.77D-06 1.76D-06 13.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.268398090188 + One-electron energy = -2.539087439960 + Two-electron energy = 0.754239669830 + Nuclear repulsion energy = 0.516449679941 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2815 + 2 -0.0803 + 3 0.1234 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.815094D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.663219 1 H s 2 0.663225 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031105D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999984 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.233841D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.761011 1 H s 2 -0.761043 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.483893410947 0.000000000000 0.000000000000 + 0.000000000000 57.483893410947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000029 5.800989 -0.000000 + + 2 2 0 0 -2.035827 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035827 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.387091 -34.305677 57.037574 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.710813 0.000000 0.000000 0.117539 + 2 H 0.000000 0.000000 1.090601 0.000000 0.000000 -0.117535 + 3 H 0.000000 0.000000 -5.801414 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2683980901883041 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 13.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 13.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2333553636 1.93D-04 1.39D-04 13.9 + 2 -1.2333553558 4.75D-07 3.55D-07 14.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.233355355764 + One-electron energy = -2.478714953871 + Two-electron energy = 0.747517469689 + Nuclear repulsion energy = 0.497842128418 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2581 + 2 -0.0803 + 3 0.0959 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.580766D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673164 1 H s 2 0.673174 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026941D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999970 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.593231D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.746702 1 H s 2 -0.746761 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.989023066914 0.000000000000 0.000000000000 + 0.000000000000 57.989023066914 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000035 5.759274 -0.000000 + + 2 2 0 0 -2.023347 -0.649508 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023347 -0.649508 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.417317 -33.827584 57.538782 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.851228 0.000000 0.000000 0.100188 + 2 H 0.000000 0.000000 0.908839 0.000000 0.000000 -0.100180 + 3 H 0.000000 0.000000 -5.760068 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2333553557643449 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2039373739 2.21D-04 1.57D-04 14.0 + 2 -1.2039373706 2.98D-07 2.15D-07 14.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.203937370647 + One-electron energy = -2.430669373699 + Two-electron energy = 0.743401000425 + Nuclear repulsion energy = 0.483331002627 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2382 + 2 -0.0802 + 3 0.0742 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.382243D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.681231 1 H s 2 0.681250 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019928D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999947 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.422915D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736065 1 H s 2 -0.736172 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.523571173462 0.000000000000 0.000000000000 + 0.000000000000 58.523571173462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000027 5.713346 -0.000000 + + 2 2 0 0 -2.010953 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.010953 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.461317 -33.308267 58.069180 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.988201 0.000000 0.000000 0.084437 + 2 H 0.000000 0.000000 0.726610 0.000000 0.000000 -0.084423 + 3 H 0.000000 0.000000 -5.714811 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2039373706470482 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1794554563 2.47D-04 1.78D-04 14.0 + 2 -1.1794554581 6.13D-06 6.09D-06 14.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.179455458076 + One-electron energy = -2.393155419087 + Two-electron energy = 0.741496992225 + Nuclear repulsion energy = 0.472202968785 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2215 + 2 -0.0801 + 3 0.0569 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.214529D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687639 1 H s 2 0.687671 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010386D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999905 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.693561D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728133 1 H s 2 -0.728327 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.079665023837 0.000000000000 0.000000000000 + 0.000000000000 59.079665023837 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 5.662535 -0.000000 + + 2 2 0 0 -1.999399 -0.649466 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.999399 -0.649466 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.514517 -32.744002 58.620956 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.121607 0.000000 0.000000 0.070655 + 2 H 0.000000 0.000000 0.543603 0.000000 0.000000 -0.070629 + 3 H 0.000000 0.000000 -5.665209 0.000000 0.000000 -0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1794554580761201 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1591969273 2.73D-04 1.99D-04 14.0 + 2 -1.1591969349 4.98D-07 3.72D-07 14.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.159196934852 + One-electron energy = -2.364675272172 + Two-electron energy = 0.741509018690 + Nuclear repulsion energy = 0.463969318630 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2073 + 2 -0.0800 + 3 0.0431 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.073221D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692607 1 H s 2 0.692673 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.998214D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999831 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.305320D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722214 1 H s 2 -0.722551 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.654106832688 0.000000000000 0.000000000000 + 0.000000000000 59.654106832688 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000077 5.606256 -0.000000 + + 2 2 0 0 -1.989139 -0.649419 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.989139 -0.649419 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.572015 -32.134423 59.190938 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.251408 0.000000 0.000000 0.058847 + 2 H 0.000000 0.000000 0.359678 0.000000 0.000000 -0.058802 + 3 H 0.000000 0.000000 -5.611086 0.000000 0.000000 -0.000045 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1591969348519076 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1425018576 2.99D-04 2.19D-04 14.1 + 2 -1.1425018683 3.44D-07 2.67D-07 14.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.142501868315 + One-electron energy = -2.344027297151 + Two-electron energy = 0.743228850465 + Nuclear repulsion energy = 0.458296578370 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1955 + 2 -0.0798 + 3 0.0318 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.954608D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696354 1 H s 2 0.696471 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.983021D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999702 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.184454D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717772 1 H s 2 -0.718366 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.247204958863 0.000000000000 0.000000000000 + 0.000000000000 60.247204958863 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000208 5.543816 -0.000000 + + 2 2 0 0 -1.980385 -0.649339 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980385 -0.649339 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.630367 -31.481847 59.779431 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.377648 0.000000 0.000000 0.048842 + 2 H 0.000000 0.000000 0.174809 0.000000 0.000000 -0.048765 + 3 H 0.000000 0.000000 -5.552457 0.000000 0.000000 -0.000078 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1425018683150991 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1287863270 3.22D-04 2.37D-04 14.1 + 2 -1.1287863437 5.29D-07 3.83D-07 14.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.128786343680 + One-electron energy = -2.330287810712 + Two-electron energy = 0.746538444215 + Nuclear repulsion energy = 0.454963022817 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1856 + 2 -0.0796 + 3 0.0228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.855656D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699061 1 H s 2 0.699270 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963562D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999477 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.277304D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714385 1 H s 2 -0.715428 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.862603114296 0.000000000000 0.000000000000 + 0.000000000000 60.862603114296 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000415 5.474170 -0.000000 + + 2 2 0 0 -1.973185 -0.649206 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973185 -0.649206 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.686710 -30.791047 60.390051 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.500497 0.000000 0.000000 0.040430 + 2 H 0.000000 0.000000 -0.011010 0.000000 0.000000 -0.040297 + 3 H 0.000000 0.000000 -5.489487 0.000000 0.000000 -0.000133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1287863436798236 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1175630896 3.44D-04 2.52D-04 14.2 + 2 -1.1175631113 7.47D-07 5.71D-07 14.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117563111271 + One-electron energy = -2.322817335341 + Two-electron energy = 0.751409590011 + Nuclear repulsion energy = 0.453844634059 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1774 + 2 -0.0794 + 3 0.0155 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.774142D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700864 1 H s 2 0.701230 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937690D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999088 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.547760D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711694 1 H s 2 -0.713510 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.503830458010 0.000000000000 0.000000000000 + 0.000000000000 61.503830458010 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000694 5.395527 0.000000 + + 2 2 0 0 -1.967494 -0.648990 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967494 -0.648990 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.739501 -30.069353 61.026300 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.619988 0.000000 0.000000 0.033421 + 2 H 0.000000 0.000000 -0.197534 0.000000 0.000000 -0.033194 + 3 H 0.000000 0.000000 -5.422454 0.000000 0.000000 -0.000228 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1175631112710189 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1084638757 3.74D-04 2.73D-04 14.2 + 2 -1.1084639071 1.08D-06 8.50D-07 14.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108463907081 + One-electron energy = -2.321537538957 + Two-electron energy = 0.758031647552 + Nuclear repulsion energy = 0.455041984325 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1709 + 2 -0.0790 + 3 0.0098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.708999D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701810 1 H s 2 0.702455 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.902051D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998407 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.781800D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709355 1 H s 2 -0.712510 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.134312392421 0.000000000000 0.000000000000 + 0.000000000000 62.134312392421 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000975 5.302684 -0.000000 + + 2 2 0 0 -1.963250 -0.648644 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963250 -0.648644 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.788313 -29.307688 61.651886 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.734364 0.000000 0.000000 0.027676 + 2 H 0.000000 0.000000 -0.384494 0.000000 0.000000 -0.027278 + 3 H 0.000000 0.000000 -5.349871 0.000000 0.000000 -0.000398 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1084639070808933 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1010811257 4.10D-04 2.97D-04 14.2 + 2 -1.1010811728 1.58D-06 1.26D-06 14.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101081172791 + One-electron energy = -2.326114838339 + Two-electron energy = 0.766537248902 + Nuclear repulsion energy = 0.458496416646 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1659 + 2 -0.0785 + 3 0.0056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.659326D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701856 1 H s 2 0.703000 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.851949D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997199 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.592578D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712427 2 H s 1 0.706958 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.783217095767 0.000000000000 0.000000000000 + 0.000000000000 62.783217095767 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.001042 5.190422 -0.000000 + + 2 2 0 0 -1.960346 -0.648110 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960346 -0.648110 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.834549 -28.532585 62.295753 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.844950 0.000000 0.000000 0.022991 + 2 H 0.000000 0.000000 -0.571881 0.000000 0.000000 -0.022272 + 3 H 0.000000 0.000000 -5.273069 0.000000 0.000000 -0.000718 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1010811727911600 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0951727862 4.69D-04 3.35D-04 14.3 + 2 -1.0951729811 2.23D-06 1.85D-06 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095172981067 + One-electron energy = -2.336957007748 + Two-electron energy = 0.777370217526 + Nuclear repulsion energy = 0.464413809155 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1627 + 2 -0.0778 + 3 0.0031 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.626602D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700723 1 H s 2 0.702804 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.781904D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994980 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.110260D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713452 2 H s 1 0.703933 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.432908808315 0.000000000000 0.000000000000 + 0.000000000000 63.432908808315 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000356 5.045245 -0.000000 + + 2 2 0 0 -1.958809 -0.647307 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958809 -0.647307 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880549 -27.758803 62.940400 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.950928 0.000000 0.000000 0.019209 + 2 H 0.000000 0.000000 -0.759602 0.000000 0.000000 -0.017848 + 3 H 0.000000 0.000000 -5.191326 0.000000 0.000000 -0.001361 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0951729810670976 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0906254142 5.91D-04 4.18D-04 14.3 + 2 -1.0906257714 3.01D-06 2.75D-06 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090625771445 + One-electron energy = -2.355227689112 + Two-electron energy = 0.791403931261 + Nuclear repulsion energy = 0.473197986407 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1616 + 2 -0.0769 + 3 0.0030 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.616054D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701623 2 H s 1 0.697622 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.687382D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990596 3 H s 1 -0.156402 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.998059D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716080 2 H s 1 0.699197 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.054675556127 0.000000000000 0.000000000000 + 0.000000000000 64.054675556127 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002320 4.837101 -0.000000 + + 2 2 0 0 -1.958911 -0.646143 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958911 -0.646143 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929667 -27.018703 63.557339 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.051192 0.000000 0.000000 0.016163 + 2 H 0.000000 0.000000 -0.948104 0.000000 0.000000 -0.013393 + 3 H 0.000000 0.000000 -5.103088 0.000000 0.000000 -0.002771 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0906257714452474 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0876801113 9.08D-04 6.49D-04 14.3 + 2 -1.0876812456 5.98D-06 4.53D-06 14.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087681245586 + One-electron energy = -2.384777353409 + Two-electron energy = 0.811146243900 + Nuclear repulsion energy = 0.485949863923 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1646 + 2 -0.0757 + 3 0.0074 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.646152D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698636 2 H s 1 0.689699 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.572372D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.980033 3 H s 1 -0.221065 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.441320D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.721672 2 H s 1 0.689530 1 H s + 3 0.192656 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.553444337604 0.000000000000 0.000000000000 + 0.000000000000 64.553444337604 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.009883 4.468569 0.000000 + + 2 2 0 0 -1.961888 -0.644518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961888 -0.644518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983243 -26.397782 64.052236 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.142365 0.000000 0.000000 0.013663 + 2 H 0.000000 0.000000 -1.139956 0.000000 0.000000 -0.007113 + 3 H 0.000000 0.000000 -5.002409 0.000000 0.000000 -0.006550 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0876812455859199 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2811048894 2.77D-05 2.72D-05 14.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281104889409 + One-electron energy = -2.535700673338 + Two-electron energy = 0.744132535829 + Nuclear repulsion energy = 0.510463248100 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2900 + 2 -0.0802 + 3 0.1338 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.899877D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659553 2 H s 3 0.659555 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016424D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.338231D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.766694 2 H s 3 -0.766683 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.942789076873 0.000000000000 0.000000000000 + 0.000000000000 62.942789076873 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.125097 0.000000 + + 2 2 0 0 -2.039724 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039724 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381153 -38.167733 62.454086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.125219 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.305251 0.000000 0.000000 0.123393 + 3 H 0.000000 0.000000 -4.819968 0.000000 0.000000 -0.123395 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2811048894086496 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3452353301 3.55D-05 3.36D-05 14.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.345235330125 + One-electron energy = -2.663128529611 + Two-electron energy = 0.764629884173 + Nuclear repulsion energy = 0.553263315313 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3332 + 2 -0.0802 + 3 0.1916 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.331912D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640568 2 H s 3 0.640567 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018708D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.915847D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799893 2 H s 3 -0.799888 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.936216937416 0.000000000000 0.000000000000 + 0.000000000000 60.936216937416 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.100732 0.000000 + + 2 2 0 0 -2.054431 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054431 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380295 -37.869147 60.463093 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.100794 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.528301 0.000000 0.000000 0.148753 + 3 H 0.000000 0.000000 -4.572493 0.000000 0.000000 -0.148753 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3452353301252489 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3990148385 1.86D-05 1.75D-05 14.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.399014838536 + One-electron energy = -2.777110291108 + Two-electron energy = 0.784047896673 + Nuclear repulsion energy = 0.594047555899 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3708 + 2 -0.0802 + 3 0.2484 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.707797D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.624047 2 H s 3 0.624047 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015429D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.483741D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.835606 2 H s 3 -0.835604 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.770687316489 0.000000000000 0.000000000000 + 0.000000000000 59.770687316489 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.091476 0.000000 + + 2 2 0 0 -2.060434 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060434 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409396 -37.755986 59.306613 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.091511 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.695414 0.000000 0.000000 0.163426 + 3 H 0.000000 0.000000 -4.396098 0.000000 0.000000 -0.163427 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3990148385362766 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4560063040 3.60D-05 3.24D-05 14.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.456006303990 + One-electron energy = -2.910136845517 + Two-electron energy = 0.807658712773 + Nuclear repulsion energy = 0.646471828754 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4137 + 2 -0.0801 + 3 0.3210 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.137191D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605685 2 H s 3 0.605685 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007952D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.209598D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.885919 2 H s 3 -0.885917 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.803196503392 0.000000000000 0.000000000000 + 0.000000000000 58.803196503392 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.086089 0.000000 + + 2 2 0 0 -2.060467 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060467 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.463075 -37.690204 58.346634 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086108 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.862891 0.000000 0.000000 0.169517 + 3 H 0.000000 0.000000 -4.223217 0.000000 0.000000 -0.169517 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4560063039897297 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5150876063 9.65D-05 8.53D-05 14.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.515087606320 + One-electron energy = -3.072537120662 + Two-electron energy = 0.836829076788 + Nuclear repulsion energy = 0.720620437554 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4658 + 2 -0.0800 + 3 0.4196 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.658092D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.584901 2 H s 3 0.584901 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995828D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.195953D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.963608 2 H s 3 -0.963607 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.059617945831 0.000000000000 0.000000000000 + 0.000000000000 58.059617945831 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.088253 0.000000 + + 2 2 0 0 -2.052933 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052933 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.542687 -37.716446 57.608829 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.088262 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.042028 0.000000 0.000000 0.158311 + 3 H 0.000000 0.000000 -4.046234 0.000000 0.000000 -0.158311 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5150876063199816 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5683037794 2.75D-05 2.54D-05 14.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.568303779382 + One-electron energy = -3.279455694749 + Two-electron energy = 0.872088369301 + Nuclear repulsion energy = 0.839063546066 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5341 + 2 -0.0798 + 3 0.5653 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.340966D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.561460 2 H s 3 0.561460 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.978305D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.652539D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.099111 2 H s 3 -1.099111 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.978028827420 0.000000000000 0.000000000000 + 0.000000000000 57.978028827420 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.122381 0.000000 + + 2 2 0 0 -2.035827 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035827 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.648865 -38.133126 57.527873 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.122386 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.254206 0.000000 0.000000 0.103291 + 3 H 0.000000 0.000000 -3.868180 0.000000 0.000000 -0.103291 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5683037793816645 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840870871 4.31D-06 4.08D-06 14.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087087115 + One-electron energy = -3.428822315919 + Two-electron energy = 0.890391882167 + Nuclear repulsion energy = 0.954343346638 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7015 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905588D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545774 2 H s 3 0.545774 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961816D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.015193D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247258 2 H s 3 -1.247258 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.156170239956 0.000000000000 0.000000000000 + 0.000000000000 62.156170239956 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.365000 0.000000 + + 2 2 0 0 -2.019659 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019659 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726076 -41.162758 61.673575 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.365001 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.510296 0.000000 0.000000 -0.000867 + 3 H 0.000000 0.000000 -3.854705 0.000000 0.000000 0.000867 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840870871146107 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840317703 4.01D-05 3.38D-05 14.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584031770322 + One-electron energy = -3.418266337661 + Two-electron energy = 0.882337200184 + Nuclear repulsion energy = 0.951897367155 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5934 + 2 -0.0796 + 3 0.7087 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.933591D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545077 2 H s 3 0.545077 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957085D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.087223D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.255669 2 H s 3 -1.255669 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.896582130537 0.000000000000 0.000000000000 + 0.000000000000 67.896582130537 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.657439 -0.000000 + + 2 2 0 0 -2.018854 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018854 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729573 -44.971019 67.369416 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.657439 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.662697 0.000000 0.000000 -0.008128 + 3 H 0.000000 0.000000 -3.994742 0.000000 0.000000 0.008128 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840317703215900 + neb: sum0a,sum0b,sum0,sum0_old= 2.5564995540822224E-002 2.1536417117639654E-002 2.1536417117639654E-002 2.5564995540822224E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 3.9371222092101012E-002 + + neb: Path Energy # 10 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840728449386845 + neb: 3 -1.5840869923749250 + neb: 4 -1.5731442411085461 + neb: 5 -1.5249987244136816 + neb: 6 -1.4674154187104431 + neb: 7 -1.4102286808604756 + neb: 8 -1.3570479647197424 + neb: 9 -1.3095846137594560 + neb: 10 -1.2683980901883041 + neb: 11 -1.2333553557643449 + neb: 12 -1.2039373706470482 + neb: 13 -1.1794554580761201 + neb: 14 -1.1591969348519076 + neb: 15 -1.1425018683150991 + neb: 16 -1.1287863436798236 + neb: 17 -1.1175631112710189 + neb: 18 -1.1084639070808933 + neb: 19 -1.1010811727911600 + neb: 20 -1.0951729810670976 + neb: 21 -1.0906257714452474 + neb: 22 -1.0876812455859199 + neb: 23 -1.2811048894086496 + neb: 24 -1.3452353301252489 + neb: 25 -1.3990148385362766 + neb: 26 -1.4560063039897297 + neb: 27 -1.5150876063199816 + neb: 28 -1.5683037793816645 + neb: 29 -1.5840870871146107 + neb: 30 -1.5840317703215900 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * * + neb: : * + neb: : + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584073 +H 0.000000 0.000000 2.114504 +H 0.000000 0.000000 1.406076 +H 0.000000 0.000000 -3.520580 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.039470 +H 0.000000 0.000000 1.328095 +H 0.000000 0.000000 -3.367565 + 3 +energy= -1.573144 +H 0.000000 0.000000 2.025228 +H 0.000000 0.000000 1.197602 +H 0.000000 0.000000 -3.222830 + 3 +energy= -1.524999 +H 0.000000 0.000000 2.100574 +H 0.000000 0.000000 1.073627 +H 0.000000 0.000000 -3.174201 + 3 +energy= -1.467415 +H 0.000000 0.000000 2.180946 +H 0.000000 0.000000 0.967562 +H 0.000000 0.000000 -3.148509 + 3 +energy= -1.410229 +H 0.000000 0.000000 2.260630 +H 0.000000 0.000000 0.867562 +H 0.000000 0.000000 -3.128192 + 3 +energy= -1.357048 +H 0.000000 0.000000 2.339358 +H 0.000000 0.000000 0.769927 +H 0.000000 0.000000 -3.109285 + 3 +energy= -1.309585 +H 0.000000 0.000000 2.416855 +H 0.000000 0.000000 0.673322 +H 0.000000 0.000000 -3.090177 + 3 +energy= -1.268398 +H 0.000000 0.000000 2.492854 +H 0.000000 0.000000 0.577121 +H 0.000000 0.000000 -3.069975 + 3 +energy= -1.233355 +H 0.000000 0.000000 2.567158 +H 0.000000 0.000000 0.480937 +H 0.000000 0.000000 -3.048095 + 3 +energy= -1.203937 +H 0.000000 0.000000 2.639641 +H 0.000000 0.000000 0.384505 +H 0.000000 0.000000 -3.024147 + 3 +energy= -1.179455 +H 0.000000 0.000000 2.710237 +H 0.000000 0.000000 0.287662 +H 0.000000 0.000000 -2.997898 + 3 +energy= -1.159197 +H 0.000000 0.000000 2.778924 +H 0.000000 0.000000 0.190334 +H 0.000000 0.000000 -2.969258 + 3 +energy= -1.142502 +H 0.000000 0.000000 2.845728 +H 0.000000 0.000000 0.092505 +H 0.000000 0.000000 -2.938232 + 3 +energy= -1.128786 +H 0.000000 0.000000 2.910736 +H 0.000000 0.000000 -0.005826 +H 0.000000 0.000000 -2.904910 + 3 +energy= -1.117563 +H 0.000000 0.000000 2.973969 +H 0.000000 0.000000 -0.104530 +H 0.000000 0.000000 -2.869438 + 3 +energy= -1.108464 +H 0.000000 0.000000 3.034494 +H 0.000000 0.000000 -0.203465 +H 0.000000 0.000000 -2.831029 + 3 +energy= -1.101081 +H 0.000000 0.000000 3.093013 +H 0.000000 0.000000 -0.302626 +H 0.000000 0.000000 -2.790387 + 3 +energy= -1.095173 +H 0.000000 0.000000 3.149094 +H 0.000000 0.000000 -0.401964 +H 0.000000 0.000000 -2.747130 + 3 +energy= -1.090626 +H 0.000000 0.000000 3.202152 +H 0.000000 0.000000 -0.501715 +H 0.000000 0.000000 -2.700437 + 3 +energy= -1.087681 +H 0.000000 0.000000 3.250398 +H 0.000000 0.000000 -0.603238 +H 0.000000 0.000000 -2.647160 + 3 +energy= -1.281105 +H 0.000000 0.000000 3.241325 +H 0.000000 0.000000 -0.690709 +H 0.000000 0.000000 -2.550616 + 3 +energy= -1.345235 +H 0.000000 0.000000 3.228400 +H 0.000000 0.000000 -0.808742 +H 0.000000 0.000000 -2.419658 + 3 +energy= -1.399015 +H 0.000000 0.000000 3.223488 +H 0.000000 0.000000 -0.897174 +H 0.000000 0.000000 -2.326314 + 3 +energy= -1.456006 +H 0.000000 0.000000 3.220628 +H 0.000000 0.000000 -0.985799 +H 0.000000 0.000000 -2.234829 + 3 +energy= -1.515088 +H 0.000000 0.000000 3.221768 +H 0.000000 0.000000 -1.080594 +H 0.000000 0.000000 -2.141174 + 3 +energy= -1.568304 +H 0.000000 0.000000 3.239826 +H 0.000000 0.000000 -1.192874 +H 0.000000 0.000000 -2.046952 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.368212 +H 0.000000 0.000000 -1.328391 +H 0.000000 0.000000 -2.039821 + 3 +energy= -1.584032 +H 0.000000 0.000000 3.522964 +H 0.000000 0.000000 -1.409038 +H 0.000000 0.000000 -2.113926 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 10 -1.370873 -1.142502 -1.584087 -1.087681 0.03937 0.00879 0.00996 0.04358 14.6 + + + it,converged= 10 F + neb: iteration # 11 + neb: using fixed point + neb: ||,= 6.0000709209443039E-002 0.25959073092365459 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840772993 4.51D-05 4.24D-05 14.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584077299335 + One-electron energy = -3.413462426273 + Two-electron energy = 0.881715140362 + Nuclear repulsion energy = 0.947669986576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915774D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545519 1 H s 2 0.545519 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957434D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.041342D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250305 1 H s 2 -1.250305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.798970405242 0.000000000000 0.000000000000 + 0.000000000000 67.798970405242 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.652062 0.000000 + + 2 2 0 0 -2.019366 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019366 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727353 -44.899453 67.272563 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.995982 0.000000 0.000000 -0.003481 + 2 H 0.000000 0.000000 2.656080 0.000000 0.000000 0.003481 + 3 H 0.000000 0.000000 -6.652062 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840772993347925 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840803906 1.10D-05 1.03D-05 14.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080390573 + One-electron energy = -3.431794999853 + Two-electron energy = 0.891077869551 + Nuclear repulsion energy = 0.956636739729 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0796 + 3 0.7036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913590D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545574 1 H s 2 0.545574 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961833D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.035732D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249650 1 H s 2 -1.249650 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.959410084343 0.000000000000 0.000000000000 + 0.000000000000 61.959410084343 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.355017 0.000000 + + 2 2 0 0 -2.019428 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019428 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727078 -41.035774 61.478342 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.847943 0.000000 0.000000 -0.002918 + 2 H 0.000000 0.000000 2.507075 0.000000 0.000000 0.002918 + 3 H 0.000000 0.000000 -6.355018 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840803905731857 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5773345544 8.46D-05 8.14D-05 14.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577334554409 + One-electron energy = -3.345227195985 + Two-electron energy = 0.884859836483 + Nuclear repulsion energy = 0.883032805092 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5542 + 2 -0.0798 + 3 0.6120 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.542247D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.555495 1 H s 2 0.555495 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.975551D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.119764D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.147615 1 H s 2 -1.147616 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.383639473726 0.000000000000 0.000000000000 + 0.000000000000 56.383639473726 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.044338 0.000000 + + 2 2 0 0 -2.030118 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030118 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677814 -37.183597 55.945863 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.778722 0.000000 0.000000 0.074228 + 2 H 0.000000 0.000000 2.265621 0.000000 0.000000 -0.074228 + 3 H 0.000000 0.000000 -6.044343 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5773345544094903 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5300920369 1.46D-04 1.31D-04 15.0 + 2 -1.5300920280 1.26D-06 1.13D-06 15.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530092028017 + One-electron energy = -3.132118907948 + Two-electron energy = 0.850880930676 + Nuclear repulsion energy = 0.751145949255 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4815 + 2 -0.0800 + 3 0.4515 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.815441D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.579074 1 H s 2 0.579074 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996686D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.515206D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991197 1 H s 2 -0.991198 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.298440277583 0.000000000000 0.000000000000 + 0.000000000000 55.298440277583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 5.947004 0.000000 + + 2 2 0 0 -2.049496 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049496 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.567713 -36.016528 54.869090 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.927066 0.000000 0.000000 0.150309 + 2 H 0.000000 0.000000 2.019952 0.000000 0.000000 -0.150309 + 3 H 0.000000 0.000000 -5.947019 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5300920280167176 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4717964509 1.00D-04 8.51D-05 15.0 + 2 -1.4717964546 6.99D-07 5.95D-07 15.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.471796454589 + One-electron energy = -2.964584489191 + Two-electron energy = 0.821985047384 + Nuclear repulsion energy = 0.670802987219 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4266 + 2 -0.0801 + 3 0.3443 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.265929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.600364 1 H s 2 0.600364 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012765D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.442962D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.903287 1 H s 2 -0.903290 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.239990764707 0.000000000000 0.000000000000 + 0.000000000000 55.239990764707 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.901457 0.000000 + + 2 2 0 0 -2.059270 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059270 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.481804 -35.477057 54.811094 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.084262 0.000000 0.000000 0.168774 + 2 H 0.000000 0.000000 1.817228 0.000000 0.000000 -0.168774 + 3 H 0.000000 0.000000 -5.901490 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4717964545888798 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4139969619 1.21D-04 9.88D-05 15.0 + 2 -1.4139969680 5.92D-07 4.67D-07 15.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.413996967982 + One-electron energy = -2.828275225049 + Two-electron energy = 0.798705256174 + Nuclear repulsion energy = 0.615573000894 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3817 + 2 -0.0802 + 3 0.2660 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.816617D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.619322 1 H s 2 0.619322 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024248D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.659951D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.847316 1 H s 2 -0.847322 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.454804149672 0.000000000000 0.000000000000 + 0.000000000000 55.454804149672 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.866149 0.000000 + + 2 2 0 0 -2.061084 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061084 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.421342 -35.061926 55.024239 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.238005 0.000000 0.000000 0.166139 + 2 H 0.000000 0.000000 1.628211 0.000000 0.000000 -0.166138 + 3 H 0.000000 0.000000 -5.866215 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4139969679815665 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3602517719 1.44D-04 1.14D-04 15.1 + 2 -1.3602517814 5.01D-07 3.39D-07 15.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.360251781415 + One-electron energy = -2.715485796690 + Two-electron energy = 0.780430763732 + Nuclear repulsion energy = 0.574803251544 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3435 + 2 -0.0803 + 3 0.2066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.435078D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.636013 1 H s 2 0.636014 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031348D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.065530D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.808998 1 H s 2 -0.809009 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.812634443016 0.000000000000 0.000000000000 + 0.000000000000 55.812634443016 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.833291 -0.000000 + + 2 2 0 0 -2.056687 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056687 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386047 -34.678182 55.379291 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.389142 0.000000 0.000000 0.153540 + 2 H 0.000000 0.000000 1.444278 0.000000 0.000000 -0.153539 + 3 H 0.000000 0.000000 -5.833420 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3602517814146466 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3122655344 1.71D-04 1.30D-04 15.1 + 2 -1.3122655490 3.49D-07 3.27D-07 15.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.312265548979 + One-electron energy = -2.622485703959 + Two-electron energy = 0.766565259409 + Nuclear repulsion energy = 0.543654895570 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3109 + 2 -0.0803 + 3 0.1608 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.108620D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.650414 1 H s 2 0.650416 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034283D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.607714D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.781766 1 H s 2 -0.781787 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.263028519881 0.000000000000 0.000000000000 + 0.000000000000 56.263028519881 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.799927 -0.000000 + + 2 2 0 0 -2.047911 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047911 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374991 -34.291357 55.826189 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.537639 0.000000 0.000000 0.136641 + 2 H 0.000000 0.000000 1.262536 0.000000 0.000000 -0.136638 + 3 H 0.000000 0.000000 -5.800175 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3122655489794020 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2706094979 2.01D-04 1.48D-04 15.1 + 2 -1.2706095194 3.17D-06 3.17D-06 15.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.270609519425 + One-electron energy = -2.546501108051 + Two-electron energy = 0.756458739708 + Nuclear repulsion energy = 0.519432848918 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2830 + 2 -0.0803 + 3 0.1252 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.829869D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.662582 1 H s 2 0.662586 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033414D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.251862D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.761974 1 H s 2 -0.762012 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.777121129518 0.000000000000 0.000000000000 + 0.000000000000 56.777121129518 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000048 5.764426 -0.000000 + + 2 2 0 0 -2.036532 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036532 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385934 -33.883222 56.336290 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.683187 0.000000 0.000000 0.118576 + 2 H 0.000000 0.000000 1.081705 0.000000 0.000000 -0.118571 + 3 H 0.000000 0.000000 -5.764891 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2706095194246072 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2351567979 2.33D-04 1.68D-04 15.2 + 2 -1.2351567947 3.07D-06 3.04D-06 15.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.235156794718 + One-electron energy = -2.485122648689 + Two-electron energy = 0.749501436498 + Nuclear repulsion energy = 0.500464417473 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2593 + 2 -0.0803 + 3 0.0973 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.592875D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.672659 1 H s 2 0.672667 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029155D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999968 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.730353D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.747388 1 H s 2 -0.747455 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.335429540844 0.000000000000 0.000000000000 + 0.000000000000 57.335429540844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000052 5.725652 -0.000000 + + 2 2 0 0 -2.024052 -0.649506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024052 -0.649506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.415284 -33.442142 56.890263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.825504 0.000000 0.000000 0.101119 + 2 H 0.000000 0.000000 0.901009 0.000000 0.000000 -0.101111 + 3 H 0.000000 0.000000 -5.726513 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2351567947184376 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2053876601 2.66D-04 1.89D-04 15.2 + 2 -1.2053876650 4.57D-06 4.52D-06 15.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.205387664985 + One-electron energy = -2.436225096282 + Two-electron energy = 0.745182756428 + Nuclear repulsion energy = 0.485654674870 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2392 + 2 -0.0802 + 3 0.0753 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.392136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680838 1 H s 2 0.680855 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021947D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999943 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.528151D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736553 1 H s 2 -0.736672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.924507451030 0.000000000000 0.000000000000 + 0.000000000000 57.924507451030 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000050 5.682723 -0.000000 + + 2 2 0 0 -2.011607 -0.649490 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011607 -0.649490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458776 -32.960432 57.474767 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.964400 0.000000 0.000000 0.085235 + 2 H 0.000000 0.000000 0.719897 0.000000 0.000000 -0.085220 + 3 H 0.000000 0.000000 -5.684298 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2053876649847246 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1806088574 2.99D-04 2.15D-04 15.2 + 2 -1.1806088719 4.15D-06 4.08D-06 15.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.180608871883 + One-electron energy = -2.397978455829 + Two-electron energy = 0.743101718546 + Nuclear repulsion energy = 0.474267865400 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2223 + 2 -0.0801 + 3 0.0577 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.222568D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687335 1 H s 2 0.687375 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012024D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999898 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.774792D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728481 1 H s 2 -0.728683 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.535929924836 0.000000000000 0.000000000000 + 0.000000000000 58.535929924836 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 5.634916 -0.000000 + + 2 2 0 0 -1.999973 -0.649462 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.999973 -0.649462 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.511456 -32.433800 58.081443 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.099766 0.000000 0.000000 0.071315 + 2 H 0.000000 0.000000 0.537998 0.000000 0.000000 -0.071288 + 3 H 0.000000 0.000000 -5.637764 0.000000 0.000000 -0.000027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1806088718827010 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1601019140 3.31D-04 2.41D-04 15.3 + 2 -1.1601019391 6.08D-07 4.57D-07 15.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.160101939104 + One-electron energy = -2.368860766286 + Two-electron energy = 0.742955029645 + Nuclear repulsion energy = 0.465803797537 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2080 + 2 -0.0800 + 3 0.0437 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.079704D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692381 1 H s 2 0.692450 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.999518D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999821 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.368284D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722449 1 H s 2 -0.722809 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.165531318205 0.000000000000 0.000000000000 + 0.000000000000 59.165531318205 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000068 5.581569 -0.000000 + + 2 2 0 0 -1.989617 -0.649413 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.989617 -0.649413 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.569226 -31.861067 58.706156 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.231556 0.000000 0.000000 0.059380 + 2 H 0.000000 0.000000 0.355114 0.000000 0.000000 -0.059333 + 3 H 0.000000 0.000000 -5.586669 0.000000 0.000000 -0.000047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1601019391041798 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1432013918 3.61D-04 2.64D-04 15.3 + 2 -1.1432014252 4.51D-07 3.38D-07 15.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.143201425197 + One-electron energy = -2.347658672632 + Two-electron energy = 0.744533755127 + Nuclear repulsion energy = 0.459923492308 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1960 + 2 -0.0798 + 3 0.0323 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.959797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696185 1 H s 2 0.696308 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.983857D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999687 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.233489D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717925 1 H s 2 -0.718553 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.812593378844 0.000000000000 0.000000000000 + 0.000000000000 59.812593378844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000198 5.521913 -0.000000 + + 2 2 0 0 -1.980769 -0.649330 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980769 -0.649330 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627859 -31.243764 59.348194 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.359790 0.000000 0.000000 0.049264 + 2 H 0.000000 0.000000 0.171172 0.000000 0.000000 -0.049183 + 3 H 0.000000 0.000000 -5.530962 0.000000 0.000000 -0.000080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1432014251972176 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1293191799 3.89D-04 2.86D-04 15.3 + 2 -1.1293192253 6.72D-07 4.99D-07 15.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.129319225323 + One-electron energy = -2.333439511488 + Two-electron energy = 0.747717417951 + Nuclear repulsion energy = 0.456402868214 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1860 + 2 -0.0796 + 3 0.0232 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.859794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698934 1 H s 2 0.699151 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963862D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999455 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.315864D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714476 1 H s 2 -0.715566 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.479819100976 0.000000000000 0.000000000000 + 0.000000000000 60.479819100976 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000403 5.454831 -0.000000 + + 2 2 0 0 -1.973483 -0.649193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973483 -0.649193 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.684626 -30.586070 60.010239 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.484604 0.000000 0.000000 0.040756 + 2 H 0.000000 0.000000 -0.013848 0.000000 0.000000 -0.040619 + 3 H 0.000000 0.000000 -5.470756 0.000000 0.000000 -0.000137 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1293192253227680 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1179652221 4.15D-04 3.04D-04 15.4 + 2 -1.1179652788 9.33D-07 7.27D-07 15.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117965278762 + One-electron energy = -2.325556018264 + Two-electron energy = 0.752474883991 + Nuclear repulsion energy = 0.455115855511 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1777 + 2 -0.0794 + 3 0.0158 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.777466D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700762 1 H s 2 0.701141 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937400D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999056 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.578773D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711735 1 H s 2 -0.713619 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.170079538931 0.000000000000 0.000000000000 + 0.000000000000 61.170079538931 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000676 5.378494 0.000000 + + 2 2 0 0 -1.967722 -0.648972 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967722 -0.648972 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.737908 -29.895137 60.695140 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605985 0.000000 0.000000 0.033668 + 2 H 0.000000 0.000000 -0.199674 0.000000 0.000000 -0.033434 + 3 H 0.000000 0.000000 -5.406311 0.000000 0.000000 -0.000234 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1179652787618592 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1087783972 4.52D-04 3.30D-04 15.4 + 2 -1.1087784738 1.34D-06 1.07D-06 15.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108778473788 + One-electron energy = -2.324007361685 + Two-electron energy = 0.759027661906 + Nuclear repulsion energy = 0.456201225992 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1712 + 2 -0.0790 + 3 0.0101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.711839D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701717 1 H s 2 0.702380 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.901120D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998358 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.005122D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709354 1 H s 2 -0.712610 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.836041401593 0.000000000000 0.000000000000 + 0.000000000000 61.836041401593 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000943 5.287124 -0.000000 + + 2 2 0 0 -1.963432 -0.648620 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963432 -0.648620 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.787176 -29.156686 61.355931 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.721699 0.000000 0.000000 0.027866 + 2 H 0.000000 0.000000 -0.386060 0.000000 0.000000 -0.027457 + 3 H 0.000000 0.000000 -5.335639 0.000000 0.000000 -0.000409 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1087784737877326 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1013325253 4.97D-04 3.59D-04 15.4 + 2 -1.1013326320 1.94D-06 1.59D-06 15.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101332631971 + One-electron energy = -2.328384537015 + Two-electron energy = 0.767484281521 + Nuclear repulsion energy = 0.459567623524 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0785 + 3 0.0058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661898D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701756 1 H s 2 0.702929 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.850330D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997124 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.844659D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712533 2 H s 1 0.706914 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.514764816124 0.000000000000 0.000000000000 + 0.000000000000 62.514764816124 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000981 5.175805 -0.000000 + + 2 2 0 0 -1.960500 -0.648079 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960500 -0.648079 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.833862 -28.401646 62.029385 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.833410 0.000000 0.000000 0.023136 + 2 H 0.000000 0.000000 -0.572950 0.000000 0.000000 -0.022399 + 3 H 0.000000 0.000000 -5.260460 0.000000 0.000000 -0.000737 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1013326319706547 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0953863806 5.69D-04 4.07D-04 15.5 + 2 -1.0953866700 2.74D-06 2.33D-06 15.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095386669964 + One-electron energy = -2.339147741406 + Two-electron energy = 0.778315632754 + Nuclear repulsion energy = 0.465445438687 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1629 + 2 -0.0778 + 3 0.0034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.629202D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700593 1 H s 2 0.702726 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.779545D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994856 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.376993D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713582 2 H s 1 0.703832 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.182839535307 0.000000000000 0.000000000000 + 0.000000000000 63.182839535307 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000238 5.030479 -0.000000 + + 2 2 0 0 -1.958955 -0.647267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958955 -0.647267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880294 -27.642460 62.692273 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.940046 0.000000 0.000000 0.019322 + 2 H 0.000000 0.000000 -0.760265 0.000000 0.000000 -0.017926 + 3 H 0.000000 0.000000 -5.179780 0.000000 0.000000 -0.001396 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0953866699643653 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908247686 7.20D-04 5.09D-04 15.5 + 2 -1.0908253017 3.72D-06 3.52D-06 15.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090825301696 + One-electron energy = -2.357538824777 + Two-electron energy = 0.792444615414 + Nuclear repulsion energy = 0.474268907668 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1619 + 2 -0.0768 + 3 0.0033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619178D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701514 2 H s 1 0.697406 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.684197D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990351 3 H s 1 -0.158311 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.336239D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716271 2 H s 1 0.698983 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.808622945865 0.000000000000 0.000000000000 + 0.000000000000 63.808622945865 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002564 4.819810 -0.000000 + + 2 2 0 0 -1.959085 -0.646088 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959085 -0.646088 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929865 -26.910855 63.313197 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.040423 0.000000 0.000000 0.016253 + 2 H 0.000000 0.000000 -0.948603 0.000000 0.000000 -0.013402 + 3 H 0.000000 0.000000 -5.091820 0.000000 0.000000 -0.002851 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0908253016955720 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0879209493 1.09D-03 7.79D-04 15.5 + 2 -1.0879226101 8.97D-06 6.38D-06 15.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087922610137 + One-electron energy = -2.387707604017 + Two-electron energy = 0.812555934283 + Nuclear repulsion energy = 0.487229059597 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0757 + 3 0.0081 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.651575D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698421 2 H s 1 0.689141 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.568923D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.979317 3 H s 1 -0.224631 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.051968D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.722040 2 H s 1 0.688936 1 H s + 3 0.195718 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.283290493110 0.000000000000 0.000000000000 + 0.000000000000 64.283290493110 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.010449 4.439876 0.000000 + + 2 2 0 0 -1.962217 -0.644442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962217 -0.644442 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983577 -26.294555 63.784179 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.130513 0.000000 0.000000 0.013734 + 2 H 0.000000 0.000000 -1.140498 0.000000 0.000000 -0.006920 + 3 H 0.000000 0.000000 -4.990015 0.000000 0.000000 -0.006814 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0879226101371824 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2825019543 2.90D-05 2.82D-05 15.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282501954332 + One-electron energy = -2.538760095774 + Two-electron energy = 0.744727260738 + Nuclear repulsion energy = 0.511530880704 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2909 + 2 -0.0802 + 3 0.1350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.909210D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659147 2 H s 3 0.659149 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016759D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.349904D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.767333 2 H s 3 -0.767322 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.807006076166 0.000000000000 0.000000000000 + 0.000000000000 62.807006076166 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.119920 0.000000 + + 2 2 0 0 -2.040133 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040133 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380619 -38.104332 62.319357 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.120042 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.308309 0.000000 0.000000 0.124022 + 3 H 0.000000 0.000000 -4.811733 0.000000 0.000000 -0.124023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2825019543319873 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3460933241 4.79D-05 4.32D-05 15.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.346093324076 + One-electron energy = -2.664741052310 + Two-electron energy = 0.764850162573 + Nuclear repulsion energy = 0.553797565661 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3338 + 2 -0.0802 + 3 0.1924 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.337777D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640309 2 H s 3 0.640308 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018605D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.924229D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.800398 2 H s 3 -0.800394 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.949156432547 0.000000000000 0.000000000000 + 0.000000000000 60.949156432547 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.102391 0.000000 + + 2 2 0 0 -2.054572 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054572 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380571 -37.889389 60.475932 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.102453 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.532012 0.000000 0.000000 0.149039 + 3 H 0.000000 0.000000 -4.570442 0.000000 0.000000 -0.149040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3460933240760944 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4009216063 3.83D-05 3.21D-05 15.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400921606258 + One-electron energy = -2.781087648617 + Two-electron energy = 0.784665765876 + Nuclear repulsion energy = 0.595500276483 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3722 + 2 -0.0802 + 3 0.2506 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.721521D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623449 2 H s 3 0.623449 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015108D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.505668D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837048 2 H s 3 -0.837045 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.791401721446 0.000000000000 0.000000000000 + 0.000000000000 59.791401721446 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.094318 0.000000 + + 2 2 0 0 -2.060542 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060542 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410831 -37.790625 59.327167 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.094354 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.702662 0.000000 0.000000 0.163809 + 3 H 0.000000 0.000000 -4.391692 0.000000 0.000000 -0.163810 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4009216062576659 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4580764072 2.49D-05 2.40D-05 15.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.458076407217 + One-electron energy = -2.915258692879 + Two-electron energy = 0.808564969825 + Nuclear repulsion energy = 0.648617315837 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4154 + 2 -0.0801 + 3 0.3239 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.153756D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604995 2 H s 3 0.604995 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007584D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.239226D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.888091 2 H s 3 -0.888089 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.783439120725 0.000000000000 0.000000000000 + 0.000000000000 58.783439120725 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.086590 0.000000 + + 2 2 0 0 -2.060342 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060342 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.465436 -37.696302 58.327030 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086609 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.869248 0.000000 0.000000 0.169491 + 3 H 0.000000 0.000000 -4.217361 0.000000 0.000000 -0.169492 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4580764072167831 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5172046031 1.01D-04 8.99D-05 15.7 + 2 -1.5172046065 7.92D-07 7.10D-07 15.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.517204606471 + One-electron energy = -3.079706494918 + Two-electron energy = 0.838285113744 + Nuclear repulsion energy = 0.724216774703 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4679 + 2 -0.0800 + 3 0.4239 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.679392D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.584099 2 H s 3 0.584099 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995557D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.238608D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.967224 2 H s 3 -0.967223 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.899098249505 0.000000000000 0.000000000000 + 0.000000000000 57.899098249505 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.080994 0.000000 + + 2 2 0 0 -2.052493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.546071 -37.628121 57.449555 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.081005 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.045105 0.000000 0.000000 0.157364 + 3 H 0.000000 0.000000 -4.035899 0.000000 0.000000 -0.157364 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5172046064708602 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5706742276 5.15D-05 4.83D-05 15.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570674227625 + One-electron energy = -3.295087348767 + Two-electron energy = 0.875294097637 + Nuclear repulsion energy = 0.849119023505 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5387 + 2 -0.0798 + 3 0.5758 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.387090D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.560055 2 H s 3 0.560055 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.977847D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.757932D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.109845 2 H s 3 -1.109845 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.484769631115 0.000000000000 0.000000000000 + 0.000000000000 57.484769631115 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.097746 0.000000 + + 2 2 0 0 -2.034531 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034531 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.655628 -37.832076 57.038444 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.097751 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.253702 0.000000 0.000000 0.097286 + 3 H 0.000000 0.000000 -3.844048 0.000000 0.000000 -0.097286 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5706742276252559 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840751082 9.10D-06 8.63D-06 15.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584075108163 + One-electron energy = -3.432625800889 + Two-electron energy = 0.891139636861 + Nuclear repulsion energy = 0.957411055866 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5917 + 2 -0.0796 + 3 0.7045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.917132D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545486 2 H s 3 0.545486 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961724D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.044834D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250712 2 H s 3 -1.250712 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.011780622544 0.000000000000 0.000000000000 + 0.000000000000 62.011780622544 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.357852 0.000000 + + 2 2 0 0 -2.019327 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019327 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727521 -41.071815 61.530306 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357853 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509275 0.000000 0.000000 -0.003832 + 3 H 0.000000 0.000000 -3.848578 0.000000 0.000000 0.003832 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840751081625855 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 15.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 15.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840702296 4.06D-05 3.52D-05 15.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584070229629 + One-electron energy = -3.414403452702 + Two-electron energy = 0.881785911514 + Nuclear repulsion energy = 0.948547311559 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5920 + 2 -0.0796 + 3 0.7052 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.919777D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545420 2 H s 3 0.545420 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957325D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.051634D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.251506 2 H s 3 -1.251506 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.866745368666 0.000000000000 0.000000000000 + 0.000000000000 67.866745368666 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.655549 -0.000000 + + 2 2 0 0 -2.019251 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019251 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727853 -44.945863 67.339811 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.655550 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.658708 0.000000 0.000000 -0.004517 + 3 H 0.000000 0.000000 -3.996842 0.000000 0.000000 0.004517 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840702296294549 + neb: sum0a,sum0b,sum0,sum0_old= 2.1536417117639654E-002 1.9081690344388547E-002 1.9081690344388547E-002 2.1536417117639654E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 30 4.1577080545925342E-002 + neb: switching to damped Verlet, time_step= 0.10000000000000002 + + neb: Path Energy # 11 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840772993347925 + neb: 3 -1.5840803905731857 + neb: 4 -1.5773345544094903 + neb: 5 -1.5300920280167176 + neb: 6 -1.4717964545888798 + neb: 7 -1.4139969679815665 + neb: 8 -1.3602517814146466 + neb: 9 -1.3122655489794020 + neb: 10 -1.2706095194246072 + neb: 11 -1.2351567947184376 + neb: 12 -1.2053876649847246 + neb: 13 -1.1806088718827010 + neb: 14 -1.1601019391041798 + neb: 15 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------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584077 +H 0.000000 0.000000 2.114582 +H 0.000000 0.000000 1.405536 +H 0.000000 0.000000 -3.520118 + 3 +energy= -1.584080 +H 0.000000 0.000000 2.036243 +H 0.000000 0.000000 1.326687 +H 0.000000 0.000000 -3.362929 + 3 +energy= -1.577335 +H 0.000000 0.000000 1.999613 +H 0.000000 0.000000 1.198914 +H 0.000000 0.000000 -3.198527 + 3 +energy= -1.530092 +H 0.000000 0.000000 2.078113 +H 0.000000 0.000000 1.068912 +H 0.000000 0.000000 -3.147026 + 3 +energy= -1.471796 +H 0.000000 0.000000 2.161297 +H 0.000000 0.000000 0.961635 +H 0.000000 0.000000 -3.122933 + 3 +energy= -1.413997 +H 0.000000 0.000000 2.242655 +H 0.000000 0.000000 0.861612 +H 0.000000 0.000000 -3.104266 + 3 +energy= -1.360252 +H 0.000000 0.000000 2.322633 +H 0.000000 0.000000 0.764279 +H 0.000000 0.000000 -3.086912 + 3 +energy= -1.312266 +H 0.000000 0.000000 2.401214 +H 0.000000 0.000000 0.668105 +H 0.000000 0.000000 -3.069319 + 3 +energy= -1.270610 +H 0.000000 0.000000 2.478235 +H 0.000000 0.000000 0.572413 +H 0.000000 0.000000 -3.050648 + 3 +energy= -1.235157 +H 0.000000 0.000000 2.553546 +H 0.000000 0.000000 0.476793 +H 0.000000 0.000000 -3.030339 + 3 +energy= -1.205388 +H 0.000000 0.000000 2.627047 +H 0.000000 0.000000 0.380953 +H 0.000000 0.000000 -3.008000 + 3 +energy= -1.180609 +H 0.000000 0.000000 2.698679 +H 0.000000 0.000000 0.284696 +H 0.000000 0.000000 -2.983375 + 3 +energy= -1.160102 +H 0.000000 0.000000 2.768419 +H 0.000000 0.000000 0.187918 +H 0.000000 0.000000 -2.956337 + 3 +energy= -1.143201 +H 0.000000 0.000000 2.836278 +H 0.000000 0.000000 0.090580 +H 0.000000 0.000000 -2.926858 + 3 +energy= -1.129319 +H 0.000000 0.000000 2.902326 +H 0.000000 0.000000 -0.007328 +H 0.000000 0.000000 -2.894998 + 3 +energy= -1.117965 +H 0.000000 0.000000 2.966558 +H 0.000000 0.000000 -0.105663 +H 0.000000 0.000000 -2.860896 + 3 +energy= -1.108778 +H 0.000000 0.000000 3.027792 +H 0.000000 0.000000 -0.204294 +H 0.000000 0.000000 -2.823497 + 3 +energy= -1.101333 +H 0.000000 0.000000 3.086906 +H 0.000000 0.000000 -0.303192 +H 0.000000 0.000000 -2.783714 + 3 +energy= -1.095387 +H 0.000000 0.000000 3.143336 +H 0.000000 0.000000 -0.402315 +H 0.000000 0.000000 -2.741021 + 3 +energy= -1.090825 +H 0.000000 0.000000 3.196453 +H 0.000000 0.000000 -0.501979 +H 0.000000 0.000000 -2.694474 + 3 +energy= -1.087923 +H 0.000000 0.000000 3.244127 +H 0.000000 0.000000 -0.603525 +H 0.000000 0.000000 -2.640601 + 3 +energy= -1.282502 +H 0.000000 0.000000 3.238585 +H 0.000000 0.000000 -0.692327 +H 0.000000 0.000000 -2.546258 + 3 +energy= -1.346093 +H 0.000000 0.000000 3.229278 +H 0.000000 0.000000 -0.810705 +H 0.000000 0.000000 -2.418573 + 3 +energy= -1.400922 +H 0.000000 0.000000 3.224992 +H 0.000000 0.000000 -0.901009 +H 0.000000 0.000000 -2.323982 + 3 +energy= -1.458076 +H 0.000000 0.000000 3.220893 +H 0.000000 0.000000 -0.989163 +H 0.000000 0.000000 -2.231731 + 3 +energy= -1.517205 +H 0.000000 0.000000 3.217928 +H 0.000000 0.000000 -1.082223 +H 0.000000 0.000000 -2.135705 + 3 +energy= -1.570674 +H 0.000000 0.000000 3.226789 +H 0.000000 0.000000 -1.192607 +H 0.000000 0.000000 -2.034182 + 3 +energy= -1.584075 +H 0.000000 0.000000 3.364430 +H 0.000000 0.000000 -1.327851 +H 0.000000 0.000000 -2.036579 + 3 +energy= -1.584070 +H 0.000000 0.000000 3.521964 +H 0.000000 0.000000 -1.406927 +H 0.000000 0.000000 -2.115037 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 11 -1.374403 -1.143201 -1.584080 -1.087923 0.04158 0.00827 0.01114 0.04841 15.8 + + + it,converged= 11 F + neb: iteration # 12 + neb: using damped Verlet algorithm + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840772995 4.51D-05 4.24D-05 16.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584077299509 + One-electron energy = -3.413462389216 + Two-electron energy = 0.881715133104 + Nuclear repulsion energy = 0.947669956603 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915774D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545519 1 H s 2 0.545519 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957434D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.041342D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.250305 1 H s 2 -1.250305 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.798971977536 0.000000000000 0.000000000000 + 0.000000000000 67.798971977536 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.652062 0.000000 + + 2 2 0 0 -2.019366 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019366 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727353 -44.899454 67.272564 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.995982 0.000000 0.000000 -0.003481 + 2 H 0.000000 0.000000 2.656080 0.000000 0.000000 0.003481 + 3 H 0.000000 0.000000 -6.652062 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840772995085253 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840803907 1.10D-05 1.03D-05 16.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080390665 + One-electron energy = -3.431794980179 + Two-electron energy = 0.891077866903 + Nuclear repulsion energy = 0.956636722611 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0796 + 3 0.7036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913590D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545574 1 H s 2 0.545574 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961833D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.035732D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249650 1 H s 2 -1.249650 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.959409823123 0.000000000000 0.000000000000 + 0.000000000000 61.959409823123 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.355017 0.000000 + + 2 2 0 0 -2.019428 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019428 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727078 -41.035773 61.478342 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.847943 0.000000 0.000000 -0.002918 + 2 H 0.000000 0.000000 2.507075 0.000000 0.000000 0.002918 + 3 H 0.000000 0.000000 -6.355018 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840803906654841 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5773345745 8.46D-05 8.14D-05 16.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577334574507 + One-electron energy = -3.345227374061 + Two-electron energy = 0.884859869979 + Nuclear repulsion energy = 0.883032929574 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5542 + 2 -0.0798 + 3 0.6120 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.542247D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.555495 1 H s 2 0.555495 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.975551D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.119765D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.147616 1 H s 2 -1.147616 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.383635737234 0.000000000000 0.000000000000 + 0.000000000000 56.383635737234 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.044338 0.000000 + + 2 2 0 0 -2.030118 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030118 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677814 -37.183595 55.945859 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.778722 0.000000 0.000000 0.074228 + 2 H 0.000000 0.000000 2.265621 0.000000 0.000000 -0.074228 + 3 H 0.000000 0.000000 -6.044343 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5773345745071849 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5300920598 1.26D-06 1.13D-06 16.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530092059834 + One-electron energy = -3.132118977885 + Two-electron energy = 0.850880932147 + Nuclear repulsion energy = 0.751145985904 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4815 + 2 -0.0800 + 3 0.4515 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.815441D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.579074 1 H s 2 0.579074 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996687D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.515207D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991197 1 H s 2 -0.991198 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.298436593430 0.000000000000 0.000000000000 + 0.000000000000 55.298436593430 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 5.947003 0.000000 + + 2 2 0 0 -2.049496 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049496 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.567713 -36.016526 54.869086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.927066 0.000000 0.000000 0.150309 + 2 H 0.000000 0.000000 2.019952 0.000000 0.000000 -0.150309 + 3 H 0.000000 0.000000 -5.947019 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5300920598337608 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4717964660 6.99D-07 5.95D-07 16.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.471796465973 + One-electron energy = -2.964584533362 + Two-electron energy = 0.821985059948 + Nuclear repulsion energy = 0.670803007441 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4266 + 2 -0.0801 + 3 0.3443 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.265929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.600364 1 H s 2 0.600364 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012765D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.442962D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.903287 1 H s 2 -0.903290 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.239987360587 0.000000000000 0.000000000000 + 0.000000000000 55.239987360587 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.901457 0.000000 + + 2 2 0 0 -2.059270 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059270 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.481804 -35.477055 54.811091 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.084261 0.000000 0.000000 0.168774 + 2 H 0.000000 0.000000 1.817228 0.000000 0.000000 -0.168774 + 3 H 0.000000 0.000000 -5.901490 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4717964659732510 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4139969771 5.93D-07 4.68D-07 16.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.413996977118 + One-electron energy = -2.828275259751 + Two-electron energy = 0.798705266780 + Nuclear repulsion energy = 0.615573015854 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3817 + 2 -0.0802 + 3 0.2660 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.816617D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.619322 1 H s 2 0.619322 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024248D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.659952D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.847316 1 H s 2 -0.847322 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.454800960658 0.000000000000 0.000000000000 + 0.000000000000 55.454800960658 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.866149 0.000000 + + 2 2 0 0 -2.061084 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061084 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.421342 -35.061924 55.024236 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.238005 0.000000 0.000000 0.166139 + 2 H 0.000000 0.000000 1.628211 0.000000 0.000000 -0.166138 + 3 H 0.000000 0.000000 -5.866215 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4139969771177900 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3602517894 5.01D-07 3.39D-07 16.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.360251789369 + One-electron energy = -2.715485826907 + Two-electron energy = 0.780430773304 + Nuclear repulsion energy = 0.574803264235 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3435 + 2 -0.0803 + 3 0.2066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.435078D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.636013 1 H s 2 0.636014 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031348D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.065530D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.808998 1 H s 2 -0.809009 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.812631413338 0.000000000000 0.000000000000 + 0.000000000000 55.812631413338 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.833290 -0.000000 + + 2 2 0 0 -2.056687 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056687 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386047 -34.678180 55.379288 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.389142 0.000000 0.000000 0.153540 + 2 H 0.000000 0.000000 1.444278 0.000000 0.000000 -0.153539 + 3 H 0.000000 0.000000 -5.833420 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3602517893686730 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3122655561 3.49D-07 3.27D-07 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.312265556097 + One-electron energy = -2.622485731377 + Two-electron energy = 0.766565268287 + Nuclear repulsion energy = 0.543654906993 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3109 + 2 -0.0803 + 3 0.1608 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.108621D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.650414 1 H s 2 0.650416 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034283D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.607714D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.781766 1 H s 2 -0.781787 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.263025626414 0.000000000000 0.000000000000 + 0.000000000000 56.263025626414 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.799927 -0.000000 + + 2 2 0 0 -2.047911 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047911 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374991 -34.291355 55.826186 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.537639 0.000000 0.000000 0.136641 + 2 H 0.000000 0.000000 1.262536 0.000000 0.000000 -0.136638 + 3 H 0.000000 0.000000 -5.800175 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3122655560967034 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2706095258 3.17D-06 3.17D-06 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.270609525789 + One-electron energy = -2.546501133260 + Two-electron energy = 0.756458748018 + Nuclear repulsion energy = 0.519432859453 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2830 + 2 -0.0803 + 3 0.1252 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.829869D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.662582 1 H s 2 0.662586 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033414D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.251862D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.761974 1 H s 2 -0.762012 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.777118372260 0.000000000000 0.000000000000 + 0.000000000000 56.777118372260 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000048 5.764426 -0.000000 + + 2 2 0 0 -2.036532 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036532 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385934 -33.883221 56.336287 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.683186 0.000000 0.000000 0.118576 + 2 H 0.000000 0.000000 1.081704 0.000000 0.000000 -0.118571 + 3 H 0.000000 0.000000 -5.764891 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2706095257887293 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2351568341 3.07D-06 3.04D-06 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.235156834146 + One-electron energy = -2.485122671863 + Two-electron energy = 0.749501410457 + Nuclear repulsion energy = 0.500464427260 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2593 + 2 -0.0803 + 3 0.0973 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.592875D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.672659 1 H s 2 0.672667 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029158D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999968 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.730355D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.747388 1 H s 2 -0.747455 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.335426933146 0.000000000000 0.000000000000 + 0.000000000000 57.335426933146 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000052 5.725652 -0.000000 + + 2 2 0 0 -2.024052 -0.649506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024052 -0.649506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.415284 -33.442140 56.890261 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.825504 0.000000 0.000000 0.101119 + 2 H 0.000000 0.000000 0.901009 0.000000 0.000000 -0.101111 + 3 H 0.000000 0.000000 -5.726513 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2351568341463270 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2053877072 4.57D-06 4.52D-06 16.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.205387707165 + One-electron energy = -2.436225117448 + Two-electron energy = 0.745182726337 + Nuclear repulsion energy = 0.485654683946 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2392 + 2 -0.0802 + 3 0.0753 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.392136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680838 1 H s 2 0.680855 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021951D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999943 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.528154D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736553 1 H s 2 -0.736672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.924505011062 0.000000000000 0.000000000000 + 0.000000000000 57.924505011062 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000050 5.682723 -0.000000 + + 2 2 0 0 -2.011607 -0.649490 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011607 -0.649490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458776 -32.960431 57.474765 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.964400 0.000000 0.000000 0.085235 + 2 H 0.000000 0.000000 0.719897 0.000000 0.000000 -0.085220 + 3 H 0.000000 0.000000 -5.684298 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2053877071649239 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1806089175 4.15D-06 4.08D-06 16.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.180608917470 + One-electron energy = -2.397978474993 + Two-electron energy = 0.743101683757 + Nuclear repulsion energy = 0.474267873765 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2223 + 2 -0.0801 + 3 0.0577 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.222568D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687335 1 H s 2 0.687375 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012028D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999898 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.774794D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728481 1 H s 2 -0.728683 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.535927669252 0.000000000000 0.000000000000 + 0.000000000000 58.535927669252 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 5.634916 -0.000000 + + 2 2 0 0 -1.999973 -0.649462 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.999973 -0.649462 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.511456 -32.433799 58.081440 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.099766 0.000000 0.000000 0.071315 + 2 H 0.000000 0.000000 0.537998 0.000000 0.000000 -0.071288 + 3 H 0.000000 0.000000 -5.637764 0.000000 0.000000 -0.000027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1806089174704844 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1601019890 6.05D-07 4.56D-07 16.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.160101988990 + One-electron energy = -2.368860783486 + Two-electron energy = 0.742954989307 + Nuclear repulsion energy = 0.465803805189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2080 + 2 -0.0800 + 3 0.0437 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.079704D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692381 1 H s 2 0.692450 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.999523D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999821 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.368286D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722449 1 H s 2 -0.722809 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.165529258739 0.000000000000 0.000000000000 + 0.000000000000 59.165529258739 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000068 5.581569 -0.000000 + + 2 2 0 0 -1.989617 -0.649413 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.989617 -0.649413 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.569226 -31.861066 58.706154 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.231556 0.000000 0.000000 0.059380 + 2 H 0.000000 0.000000 0.355114 0.000000 0.000000 -0.059333 + 3 H 0.000000 0.000000 -5.586669 0.000000 0.000000 -0.000047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1601019889902398 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1432014835 7.13D-07 5.48D-07 16.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.143201483507 + One-electron energy = -2.347658687943 + Two-electron energy = 0.744533705186 + Nuclear repulsion energy = 0.459923499251 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1960 + 2 -0.0798 + 3 0.0323 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.959797D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696185 1 H s 2 0.696308 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.983863D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999687 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.233493D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717925 1 H s 2 -0.718553 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.812591521992 0.000000000000 0.000000000000 + 0.000000000000 59.812591521992 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000198 5.521913 -0.000000 + + 2 2 0 0 -1.980769 -0.649330 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980769 -0.649330 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627859 -31.243763 59.348192 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.359790 0.000000 0.000000 0.049264 + 2 H 0.000000 0.000000 0.171172 0.000000 0.000000 -0.049183 + 3 H 0.000000 0.000000 -5.530962 0.000000 0.000000 -0.000080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1432014835069799 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1293192901 8.44D-07 6.60D-07 16.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.129319290052 + One-electron energy = -2.333439525067 + Two-electron energy = 0.747717360533 + Nuclear repulsion energy = 0.456402874481 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1860 + 2 -0.0796 + 3 0.0232 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.859794D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698934 1 H s 2 0.699151 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963868D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999455 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.315868D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714476 1 H s 2 -0.715566 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.479817443829 0.000000000000 0.000000000000 + 0.000000000000 60.479817443829 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000403 5.454831 -0.000000 + + 2 2 0 0 -1.973483 -0.649193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973483 -0.649193 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.684626 -30.586069 60.010237 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.484603 0.000000 0.000000 0.040756 + 2 H 0.000000 0.000000 -0.013848 0.000000 0.000000 -0.040619 + 3 H 0.000000 0.000000 -5.470756 0.000000 0.000000 -0.000137 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1293192900524993 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1179653517 1.04D-06 8.29D-07 16.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117965351661 + One-electron energy = -2.325556030232 + Two-electron energy = 0.752474817446 + Nuclear repulsion energy = 0.455115861124 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1777 + 2 -0.0794 + 3 0.0158 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.777466D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700762 1 H s 2 0.701141 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937408D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999056 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.578778D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711735 1 H s 2 -0.713619 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.170078079327 0.000000000000 0.000000000000 + 0.000000000000 61.170078079327 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000676 5.378494 0.000000 + + 2 2 0 0 -1.967722 -0.648972 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967722 -0.648972 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.737908 -29.895136 60.695139 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.605985 0.000000 0.000000 0.033668 + 2 H 0.000000 0.000000 -0.199674 0.000000 0.000000 -0.033434 + 3 H 0.000000 0.000000 -5.406311 0.000000 0.000000 -0.000234 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1179653516606411 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1087785579 1.40D-06 1.14D-06 16.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108778557906 + One-electron energy = -2.324007372645 + Two-electron energy = 0.759027583538 + Nuclear repulsion energy = 0.456201231200 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1712 + 2 -0.0790 + 3 0.0101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.711839D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701717 1 H s 2 0.702380 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.901128D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998358 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.005127D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709354 1 H s 2 -0.712610 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.836040077088 0.000000000000 0.000000000000 + 0.000000000000 61.836040077088 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000943 5.287124 -0.000000 + + 2 2 0 0 -1.963432 -0.648620 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963432 -0.648620 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.787176 -29.156685 61.355930 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.721699 0.000000 0.000000 0.027866 + 2 H 0.000000 0.000000 -0.386060 0.000000 0.000000 -0.027457 + 3 H 0.000000 0.000000 -5.335639 0.000000 0.000000 -0.000409 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1087785579060989 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1013327304 1.97D-06 1.62D-06 16.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101332730395 + One-electron energy = -2.328384547176 + Two-electron energy = 0.767484188376 + Nuclear repulsion energy = 0.459567628404 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0785 + 3 0.0058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661899D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701756 1 H s 2 0.702929 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.850340D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997124 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.844713D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712533 2 H s 1 0.706914 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.514763607415 0.000000000000 0.000000000000 + 0.000000000000 62.514763607415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000981 5.175805 -0.000000 + + 2 2 0 0 -1.960500 -0.648079 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960500 -0.648079 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.833862 -28.401645 62.029384 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.833410 0.000000 0.000000 0.023136 + 2 H 0.000000 0.000000 -0.572950 0.000000 0.000000 -0.022399 + 3 H 0.000000 0.000000 -5.260460 0.000000 0.000000 -0.000737 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1013327303952520 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0953866725 2.77D-06 2.36D-06 16.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095386672457 + One-electron energy = -2.339147751262 + Two-electron energy = 0.778315635346 + Nuclear repulsion energy = 0.465445443459 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1629 + 2 -0.0778 + 3 0.0034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.629202D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700593 1 H s 2 0.702726 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.779545D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994856 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.376998D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713582 2 H s 1 0.703832 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.182838390292 0.000000000000 0.000000000000 + 0.000000000000 63.182838390292 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000238 5.030479 -0.000000 + + 2 2 0 0 -1.958955 -0.647267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958955 -0.647267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880294 -27.642460 62.692271 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.940046 0.000000 0.000000 0.019322 + 2 H 0.000000 0.000000 -0.760265 0.000000 0.000000 -0.017926 + 3 H 0.000000 0.000000 -5.179780 0.000000 0.000000 -0.001396 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0953866724573451 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908253026 3.72D-06 3.52D-06 16.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090825302627 + One-electron energy = -2.357538835087 + Two-electron energy = 0.792444619777 + Nuclear repulsion energy = 0.474268912683 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1619 + 2 -0.0768 + 3 0.0033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619178D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701514 2 H s 1 0.697406 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.684196D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990351 3 H s 1 -0.158311 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.336240D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716271 2 H s 1 0.698983 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.808621799854 0.000000000000 0.000000000000 + 0.000000000000 63.808621799854 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002564 4.819810 -0.000000 + + 2 2 0 0 -1.959085 -0.646088 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959085 -0.646088 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929865 -26.910855 63.313196 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.040423 0.000000 0.000000 0.016253 + 2 H 0.000000 0.000000 -0.948603 0.000000 0.000000 -0.013402 + 3 H 0.000000 0.000000 -5.091820 0.000000 0.000000 -0.002851 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0908253026273138 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0879226113 8.98D-06 6.39D-06 16.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087922611300 + One-electron energy = -2.387707616395 + Two-electron energy = 0.812555939500 + Nuclear repulsion energy = 0.487229065595 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0757 + 3 0.0081 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.651575D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698421 2 H s 1 0.689141 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.568923D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.979317 3 H s 1 -0.224631 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.051970D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.722040 2 H s 1 0.688936 1 H s + 3 0.195718 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.283289212047 0.000000000000 0.000000000000 + 0.000000000000 64.283289212047 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.010449 4.439876 0.000000 + + 2 2 0 0 -1.962217 -0.644442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962217 -0.644442 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983577 -26.294554 63.784178 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.130513 0.000000 0.000000 0.013734 + 2 H 0.000000 0.000000 -1.140498 0.000000 0.000000 -0.006920 + 3 H 0.000000 0.000000 -4.990015 0.000000 0.000000 -0.006814 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0879226113004070 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2825019628 2.90D-05 2.82D-05 16.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282501962841 + One-electron energy = -2.538760108864 + Two-electron energy = 0.744727261603 + Nuclear repulsion energy = 0.511530884419 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2909 + 2 -0.0802 + 3 0.1350 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.909210D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659147 2 H s 3 0.659149 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016759D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.349904D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.767333 2 H s 3 -0.767322 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.807006551196 0.000000000000 0.000000000000 + 0.000000000000 62.807006551196 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.119920 0.000000 + + 2 2 0 0 -2.040133 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040133 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380619 -38.104333 62.319358 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.120042 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.308309 0.000000 0.000000 0.124022 + 3 H 0.000000 0.000000 -4.811733 0.000000 0.000000 -0.124023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2825019628414109 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3460933157 4.79D-05 4.32D-05 16.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.346093315694 + One-electron energy = -2.664741030382 + Two-electron energy = 0.764850157354 + Nuclear repulsion energy = 0.553797557335 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3338 + 2 -0.0802 + 3 0.1924 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.337777D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640309 2 H s 3 0.640308 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018605D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.924229D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.800398 2 H s 3 -0.800394 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.949157776261 0.000000000000 0.000000000000 + 0.000000000000 60.949157776261 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.102391 0.000000 + + 2 2 0 0 -2.054572 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054572 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380571 -37.889390 60.475934 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.102453 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.532012 0.000000 0.000000 0.149039 + 3 H 0.000000 0.000000 -4.570442 0.000000 0.000000 -0.149040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3460933156935635 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4009216060 3.83D-05 3.21D-05 16.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400921605971 + One-electron energy = -2.781087644832 + Two-electron energy = 0.784665764199 + Nuclear repulsion energy = 0.595500274662 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3722 + 2 -0.0802 + 3 0.2506 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.721521D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623449 2 H s 3 0.623449 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015108D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.505668D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837048 2 H s 3 -0.837045 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.791402488592 0.000000000000 0.000000000000 + 0.000000000000 59.791402488592 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.094318 0.000000 + + 2 2 0 0 -2.060542 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060542 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410831 -37.790626 59.327167 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.094354 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.702662 0.000000 0.000000 0.163809 + 3 H 0.000000 0.000000 -4.391692 0.000000 0.000000 -0.163810 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4009216059707237 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4580764092 2.49D-05 2.40D-05 16.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.458076409201 + One-electron energy = -2.915258694702 + Two-electron energy = 0.808564969155 + Nuclear repulsion energy = 0.648617316347 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4154 + 2 -0.0801 + 3 0.3239 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.153756D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604995 2 H s 3 0.604995 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007584D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.239226D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.888091 2 H s 3 -0.888089 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.783439859534 0.000000000000 0.000000000000 + 0.000000000000 58.783439859534 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.086590 0.000000 + + 2 2 0 0 -2.060342 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060342 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.465436 -37.696302 58.327031 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086609 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.869248 0.000000 0.000000 0.169491 + 3 H 0.000000 0.000000 -4.217361 0.000000 0.000000 -0.169492 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4580764092006833 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 16.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 16.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5172046104 7.92D-07 7.10D-07 16.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.517204610441 + One-electron energy = -3.079706505455 + Two-electron energy = 0.838285115002 + Nuclear repulsion energy = 0.724216780012 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4679 + 2 -0.0800 + 3 0.4239 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.679392D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.584099 2 H s 3 0.584099 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995557D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.238608D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.967224 2 H s 3 -0.967223 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.899098685607 0.000000000000 0.000000000000 + 0.000000000000 57.899098685607 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.080994 0.000000 + + 2 2 0 0 -2.052493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.546071 -37.628121 57.449556 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.081005 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.045105 0.000000 0.000000 0.157364 + 3 H 0.000000 0.000000 -4.035899 0.000000 0.000000 -0.157364 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5172046104410160 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5706742342 5.15D-05 4.83D-05 17.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570674234197 + One-electron energy = -3.295087391554 + Two-electron energy = 0.875294105767 + Nuclear repulsion energy = 0.849119051590 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5387 + 2 -0.0798 + 3 0.5758 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.387090D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.560055 2 H s 3 0.560055 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.977847D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.757932D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.109845 2 H s 3 -1.109845 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.484768758394 0.000000000000 0.000000000000 + 0.000000000000 57.484768758394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.097746 0.000000 + + 2 2 0 0 -2.034531 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034531 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.655628 -37.832076 57.038443 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.097751 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.253702 0.000000 0.000000 0.097286 + 3 H 0.000000 0.000000 -3.844048 0.000000 0.000000 -0.097286 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5706742341967193 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840751083 9.10D-06 8.63D-06 17.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584075108284 + One-electron energy = -3.432625779434 + Two-electron energy = 0.891139633340 + Nuclear repulsion energy = 0.957411037809 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5917 + 2 -0.0796 + 3 0.7045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.917132D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545486 2 H s 3 0.545486 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961724D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.044834D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250712 2 H s 3 -1.250712 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.011780861788 0.000000000000 0.000000000000 + 0.000000000000 62.011780861788 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.357852 0.000000 + + 2 2 0 0 -2.019327 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019327 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727521 -41.071815 61.530306 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.357853 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509275 0.000000 0.000000 -0.003832 + 3 H 0.000000 0.000000 -3.848578 0.000000 0.000000 0.003832 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840751082842521 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840702299 4.06D-05 3.52D-05 17.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584070229850 + One-electron energy = -3.414403416187 + Two-electron energy = 0.881785904341 + Nuclear repulsion energy = 0.948547281995 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5920 + 2 -0.0796 + 3 0.7052 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.919777D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545420 2 H s 3 0.545420 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957325D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.051634D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.251506 2 H s 3 -1.251506 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.866746944018 0.000000000000 0.000000000000 + 0.000000000000 67.866746944018 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.655549 -0.000000 + + 2 2 0 0 -2.019251 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019251 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727853 -44.945864 67.339813 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.655550 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.658708 0.000000 0.000000 -0.004517 + 3 H 0.000000 0.000000 -3.996842 0.000000 0.000000 0.004517 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840702298504115 + neb: imax,Gmax= 30 4.1577009847951048E-002 + neb: switching to fixed point, time_step= 0.10000000000000002 + + neb: Path Energy # 12 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840772995085253 + neb: 3 -1.5840803906654841 + neb: 4 -1.5773345745071849 + neb: 5 -1.5300920598337608 + neb: 6 -1.4717964659732510 + neb: 7 -1.4139969771177900 + neb: 8 -1.3602517893686730 + neb: 9 -1.3122655560967034 + neb: 10 -1.2706095257887293 + neb: 11 -1.2351568341463270 + neb: 12 -1.2053877071649239 + neb: 13 -1.1806089174704844 + neb: 14 -1.1601019889902398 + neb: 15 -1.1432014835069799 + neb: 16 -1.1293192900524993 + neb: 17 -1.1179653516606411 + neb: 18 -1.1087785579060989 + neb: 19 -1.1013327303952520 + neb: 20 -1.0953866724573451 + neb: 21 -1.0908253026273138 + neb: 22 -1.0879226113004070 + neb: 23 -1.2825019628414109 + neb: 24 -1.3460933156935635 + neb: 25 -1.4009216059707237 + neb: 26 -1.4580764092006833 + neb: 27 -1.5172046104410160 + neb: 28 -1.5706742341967193 + neb: 29 -1.5840751082842521 + neb: 30 -1.5840702298504115 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584077 +H 0.000000 0.000000 2.114582 +H 0.000000 0.000000 1.405536 +H 0.000000 0.000000 -3.520118 + 3 +energy= -1.584080 +H 0.000000 0.000000 2.036243 +H 0.000000 0.000000 1.326687 +H 0.000000 0.000000 -3.362929 + 3 +energy= -1.577335 +H 0.000000 0.000000 1.999613 +H 0.000000 0.000000 1.198914 +H 0.000000 0.000000 -3.198527 + 3 +energy= -1.530092 +H 0.000000 0.000000 2.078113 +H 0.000000 0.000000 1.068912 +H 0.000000 0.000000 -3.147025 + 3 +energy= -1.471796 +H 0.000000 0.000000 2.161297 +H 0.000000 0.000000 0.961635 +H 0.000000 0.000000 -3.122933 + 3 +energy= -1.413997 +H 0.000000 0.000000 2.242655 +H 0.000000 0.000000 0.861612 +H 0.000000 0.000000 -3.104266 + 3 +energy= -1.360252 +H 0.000000 0.000000 2.322633 +H 0.000000 0.000000 0.764279 +H 0.000000 0.000000 -3.086912 + 3 +energy= -1.312266 +H 0.000000 0.000000 2.401214 +H 0.000000 0.000000 0.668105 +H 0.000000 0.000000 -3.069319 + 3 +energy= -1.270610 +H 0.000000 0.000000 2.478235 +H 0.000000 0.000000 0.572413 +H 0.000000 0.000000 -3.050648 + 3 +energy= -1.235157 +H 0.000000 0.000000 2.553546 +H 0.000000 0.000000 0.476793 +H 0.000000 0.000000 -3.030339 + 3 +energy= -1.205388 +H 0.000000 0.000000 2.627046 +H 0.000000 0.000000 0.380953 +H 0.000000 0.000000 -3.008000 + 3 +energy= -1.180609 +H 0.000000 0.000000 2.698679 +H 0.000000 0.000000 0.284696 +H 0.000000 0.000000 -2.983375 + 3 +energy= -1.160102 +H 0.000000 0.000000 2.768419 +H 0.000000 0.000000 0.187918 +H 0.000000 0.000000 -2.956337 + 3 +energy= -1.143201 +H 0.000000 0.000000 2.836278 +H 0.000000 0.000000 0.090580 +H 0.000000 0.000000 -2.926858 + 3 +energy= -1.129319 +H 0.000000 0.000000 2.902326 +H 0.000000 0.000000 -0.007328 +H 0.000000 0.000000 -2.894998 + 3 +energy= -1.117965 +H 0.000000 0.000000 2.966558 +H 0.000000 0.000000 -0.105663 +H 0.000000 0.000000 -2.860896 + 3 +energy= -1.108779 +H 0.000000 0.000000 3.027792 +H 0.000000 0.000000 -0.204294 +H 0.000000 0.000000 -2.823497 + 3 +energy= -1.101333 +H 0.000000 0.000000 3.086906 +H 0.000000 0.000000 -0.303192 +H 0.000000 0.000000 -2.783714 + 3 +energy= -1.095387 +H 0.000000 0.000000 3.143336 +H 0.000000 0.000000 -0.402315 +H 0.000000 0.000000 -2.741021 + 3 +energy= -1.090825 +H 0.000000 0.000000 3.196453 +H 0.000000 0.000000 -0.501979 +H 0.000000 0.000000 -2.694474 + 3 +energy= -1.087923 +H 0.000000 0.000000 3.244127 +H 0.000000 0.000000 -0.603525 +H 0.000000 0.000000 -2.640601 + 3 +energy= -1.282502 +H 0.000000 0.000000 3.238585 +H 0.000000 0.000000 -0.692327 +H 0.000000 0.000000 -2.546258 + 3 +energy= -1.346093 +H 0.000000 0.000000 3.229278 +H 0.000000 0.000000 -0.810705 +H 0.000000 0.000000 -2.418573 + 3 +energy= -1.400922 +H 0.000000 0.000000 3.224992 +H 0.000000 0.000000 -0.901009 +H 0.000000 0.000000 -2.323983 + 3 +energy= -1.458076 +H 0.000000 0.000000 3.220893 +H 0.000000 0.000000 -0.989163 +H 0.000000 0.000000 -2.231731 + 3 +energy= -1.517205 +H 0.000000 0.000000 3.217928 +H 0.000000 0.000000 -1.082223 +H 0.000000 0.000000 -2.135705 + 3 +energy= -1.570674 +H 0.000000 0.000000 3.226789 +H 0.000000 0.000000 -1.192607 +H 0.000000 0.000000 -2.034182 + 3 +energy= -1.584075 +H 0.000000 0.000000 3.364430 +H 0.000000 0.000000 -1.327851 +H 0.000000 0.000000 -2.036579 + 3 +energy= -1.584070 +H 0.000000 0.000000 3.521964 +H 0.000000 0.000000 -1.406927 +H 0.000000 0.000000 -2.115037 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 12 -1.374403 -1.143201 -1.584080 -1.087923 0.04158 0.00827 0.00000 0.00000 17.1 + ok ok + + it,converged= 12 F + neb: iteration # 13 + neb: using fixed point + neb: ||,= 4.4560133031977369E-003 1.9081668430502477E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840802416 4.46D-05 4.19D-05 17.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080241622 + One-electron energy = -3.412781719469 + Two-electron energy = 0.881581818433 + Nuclear repulsion energy = 0.947119659413 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0796 + 3 0.7036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913703D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545571 1 H s 2 0.545571 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957448D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.036020D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249684 1 H s 2 -1.249684 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.827860689084 0.000000000000 0.000000000000 + 0.000000000000 67.827860689084 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.653437 0.000000 + + 2 2 0 0 -2.019425 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019425 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727094 -44.917745 67.301229 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.997127 0.000000 0.000000 -0.002947 + 2 H 0.000000 0.000000 2.656310 0.000000 0.000000 0.002947 + 3 H 0.000000 0.000000 -6.653437 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840802416224320 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840819970 1.14D-05 1.06D-05 17.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584081997009 + One-electron energy = -3.431433582139 + Two-electron energy = 0.891029211945 + Nuclear repulsion energy = 0.956322373185 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5912 + 2 -0.0796 + 3 0.7032 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.912268D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545607 1 H s 2 0.545607 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961862D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.032337D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249254 1 H s 2 -1.249254 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.954611108699 0.000000000000 0.000000000000 + 0.000000000000 61.954611108699 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.354726 0.000000 + + 2 2 0 0 -2.019466 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019466 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726913 -41.032076 61.473580 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.848090 0.000000 0.000000 -0.002578 + 2 H 0.000000 0.000000 2.506637 0.000000 0.000000 0.002578 + 3 H 0.000000 0.000000 -6.354727 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840819970094868 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5776996188 8.74D-05 8.43D-05 17.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577699618764 + One-electron energy = -3.348502130414 + Two-electron energy = 0.885475419873 + Nuclear repulsion energy = 0.885327091777 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5552 + 2 -0.0798 + 3 0.6144 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.552473D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.555203 1 H s 2 0.555203 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.975394D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.144022D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.150198 1 H s 2 -1.150199 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.315020084567 0.000000000000 0.000000000000 + 0.000000000000 56.315020084567 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 6.040997 0.000000 + + 2 2 0 0 -2.029825 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029825 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.679244 -37.143216 55.877776 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.774564 0.000000 0.000000 0.072542 + 2 H 0.000000 0.000000 2.266437 0.000000 0.000000 -0.072542 + 3 H 0.000000 0.000000 -6.041002 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5776996187642354 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5303870926 6.09D-06 4.77D-06 17.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530387092585 + One-electron energy = -3.133404395106 + Two-electron energy = 0.851197384343 + Nuclear repulsion energy = 0.751819918179 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4819 + 2 -0.0800 + 3 0.4522 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.818702D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.578956 1 H s 2 0.578956 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996725D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.521924D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991790 1 H s 2 -0.991792 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.230774100806 0.000000000000 0.000000000000 + 0.000000000000 55.230774100806 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 5.943449 0.000000 + + 2 2 0 0 -2.049421 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049421 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.568232 -35.974264 54.801949 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.924307 0.000000 0.000000 0.150117 + 2 H 0.000000 0.000000 2.019157 0.000000 0.000000 -0.150117 + 3 H 0.000000 0.000000 -5.943464 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5303870925847693 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4720056089 7.83D-06 6.22D-06 17.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.472005608920 + One-electron energy = -2.965396315520 + Two-electron energy = 0.822215967745 + Nuclear repulsion energy = 0.671174738855 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4268 + 2 -0.0801 + 3 0.3446 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.267674D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.600293 1 H s 2 0.600293 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012868D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.446173D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.903530 1 H s 2 -0.903534 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.177466151520 0.000000000000 0.000000000000 + 0.000000000000 55.177466151520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.898111 0.000000 + + 2 2 0 0 -2.059251 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059251 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.482064 -35.437570 54.749055 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.081969 0.000000 0.000000 0.168755 + 2 H 0.000000 0.000000 1.816175 0.000000 0.000000 -0.168755 + 3 H 0.000000 0.000000 -5.898143 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4720056089202711 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4141648368 9.59D-06 7.40D-06 17.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.414164836849 + One-electron energy = -2.828913005490 + Two-electron energy = 0.798900198454 + Nuclear repulsion energy = 0.615847970187 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3818 + 2 -0.0802 + 3 0.2662 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.817850D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.619269 1 H s 2 0.619269 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024383D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.661978D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.847452 1 H s 2 -0.847458 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.396229413911 0.000000000000 0.000000000000 + 0.000000000000 55.396229413911 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.862996 0.000000 + + 2 2 0 0 -2.061089 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061089 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.421485 -35.024937 54.966120 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.235923 0.000000 0.000000 0.166165 + 2 H 0.000000 0.000000 1.627139 0.000000 0.000000 -0.166165 + 3 H 0.000000 0.000000 -5.863062 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4141648368489985 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3603979397 1.16D-05 8.77D-06 17.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.360397939729 + One-electron energy = -2.716041165685 + Two-electron energy = 0.780606711428 + Nuclear repulsion energy = 0.575036514528 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3436 + 2 -0.0803 + 3 0.2067 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.436088D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.635969 1 H s 2 0.635970 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031500D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.067018D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.809090 1 H s 2 -0.809101 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.756985605079 0.000000000000 0.000000000000 + 0.000000000000 55.756985605079 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.830295 -0.000000 + + 2 2 0 0 -2.056707 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056707 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386113 -34.643239 55.324075 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.387168 0.000000 0.000000 0.153584 + 2 H 0.000000 0.000000 1.443256 0.000000 0.000000 -0.153583 + 3 H 0.000000 0.000000 -5.830424 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3603979397291612 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3123963444 1.39D-05 1.04D-05 17.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.312396344392 + One-electron energy = -2.622989627918 + Two-electron energy = 0.766728438537 + Nuclear repulsion energy = 0.543864844989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3110 + 2 -0.0803 + 3 0.1609 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.109500D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.650375 1 H s 2 0.650378 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034444D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.608888D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.781834 1 H s 2 -0.781854 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.209880926718 0.000000000000 0.000000000000 + 0.000000000000 56.209880926718 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.797076 -0.000000 + + 2 2 0 0 -2.047941 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047941 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374991 -34.258290 55.773454 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.535735 0.000000 0.000000 0.136693 + 2 H 0.000000 0.000000 1.261589 0.000000 0.000000 -0.136690 + 3 H 0.000000 0.000000 -5.797323 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3123963443922215 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2707264698 1.69D-05 1.22D-05 17.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.270726469820 + One-electron energy = -2.546964435704 + Two-electron energy = 0.756611480076 + Nuclear repulsion energy = 0.519626485809 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2831 + 2 -0.0803 + 3 0.1253 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.830650D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.662549 1 H s 2 0.662552 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033576D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.252818D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.762025 1 H s 2 -0.762064 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.726474821917 0.000000000000 0.000000000000 + 0.000000000000 56.726474821917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000049 5.761724 -0.000000 + + 2 2 0 0 -2.036569 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.036569 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385871 -33.852089 56.286037 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.681343 0.000000 0.000000 0.118630 + 2 H 0.000000 0.000000 1.080847 0.000000 0.000000 -0.118626 + 3 H 0.000000 0.000000 -5.762190 0.000000 0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2707264698199574 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2352598919 1.96D-05 1.41D-05 17.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.235259891933 + One-electron energy = -2.485548569974 + Two-electron energy = 0.749644378062 + Nuclear repulsion energy = 0.500644299979 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2594 + 2 -0.0803 + 3 0.0974 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.593568D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.672630 1 H s 2 0.672639 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029313D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999968 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.738218D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.747427 1 H s 2 -0.747495 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.287529744966 0.000000000000 0.000000000000 + 0.000000000000 57.287529744966 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000053 5.723116 -0.000000 + + 2 2 0 0 -2.024092 -0.649506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024092 -0.649506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.415168 -33.413124 56.842735 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.823728 0.000000 0.000000 0.101172 + 2 H 0.000000 0.000000 0.900251 0.000000 0.000000 -0.101164 + 3 H 0.000000 0.000000 -5.723979 0.000000 0.000000 -0.000008 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2352598919327145 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2054766675 2.27D-05 1.60D-05 17.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.205476667463 + One-electron energy = -2.436614104414 + Two-electron energy = 0.745315953796 + Nuclear repulsion energy = 0.485821483155 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2393 + 2 -0.0802 + 3 0.0753 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.392743D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680814 1 H s 2 0.680831 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022091D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999942 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.534621D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736584 1 H s 2 -0.736703 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.879687933013 0.000000000000 0.000000000000 + 0.000000000000 57.879687933013 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000050 5.680372 -0.000000 + + 2 2 0 0 -2.011647 -0.649490 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.011647 -0.649490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.458618 -32.933740 57.430296 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.962705 0.000000 0.000000 0.085284 + 2 H 0.000000 0.000000 0.719245 0.000000 0.000000 -0.085269 + 3 H 0.000000 0.000000 -5.681949 0.000000 0.000000 -0.000015 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2054766674630730 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1806839602 2.56D-05 1.79D-05 17.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.180683960243 + One-electron energy = -2.398330665557 + Two-electron energy = 0.743225093616 + Nuclear repulsion energy = 0.474421611698 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2223 + 2 -0.0801 + 3 0.0578 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.223090D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687315 1 H s 2 0.687356 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.012147D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999898 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.780086D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728503 1 H s 2 -0.728707 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.494496664478 0.000000000000 0.000000000000 + 0.000000000000 58.494496664478 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 5.632765 -0.000000 + + 2 2 0 0 -2.000010 -0.649461 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.000010 -0.649461 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.511274 -32.409596 58.040331 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.098167 0.000000 0.000000 0.071358 + 2 H 0.000000 0.000000 0.537450 0.000000 0.000000 -0.071332 + 3 H 0.000000 0.000000 -5.635617 0.000000 0.000000 -0.000027 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1806839602426604 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1601638013 2.79D-05 2.00D-05 17.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.160163801349 + One-electron energy = -2.369176873444 + Two-electron energy = 0.743068647958 + Nuclear repulsion energy = 0.465944424137 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2080 + 2 -0.0800 + 3 0.0437 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.080145D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692366 1 H s 2 0.692435 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.999613D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999821 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.372587D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722466 1 H s 2 -0.722826 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.127699929949 0.000000000000 0.000000000000 + 0.000000000000 59.127699929949 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000067 5.579626 -0.000000 + + 2 2 0 0 -1.989650 -0.649412 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.989650 -0.649412 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.569039 -31.839431 58.668618 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.230067 0.000000 0.000000 0.059416 + 2 H 0.000000 0.000000 0.354664 0.000000 0.000000 -0.059370 + 3 H 0.000000 0.000000 -5.584732 0.000000 0.000000 -0.000047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1601638013486406 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1432511453 3.06D-05 2.20D-05 17.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.143251145326 + One-electron energy = -2.347940066839 + Two-electron energy = 0.744637841613 + Nuclear repulsion energy = 0.460051079900 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1960 + 2 -0.0798 + 3 0.0324 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.960162D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696174 1 H s 2 0.696297 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.983917D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999687 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.236965D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.717937 1 H s 2 -0.718566 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.778483311178 0.000000000000 0.000000000000 + 0.000000000000 59.778483311178 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000197 5.520179 -0.000000 + + 2 2 0 0 -1.980795 -0.649330 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.980795 -0.649330 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.627683 -31.224693 59.314349 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.358425 0.000000 0.000000 0.049294 + 2 H 0.000000 0.000000 0.170811 0.000000 0.000000 -0.049214 + 3 H 0.000000 0.000000 -5.529236 0.000000 0.000000 -0.000080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1432511453257956 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1293585546 3.31D-05 2.38D-05 17.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.129358554586 + One-electron energy = -2.333689052053 + Two-electron energy = 0.747812458557 + Nuclear repulsion energy = 0.456518038910 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1860 + 2 -0.0796 + 3 0.0232 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.860093D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698926 1 H s 2 0.699142 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963880D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999455 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.318687D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714484 1 H s 2 -0.715576 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.449377049579 0.000000000000 0.000000000000 + 0.000000000000 60.449377049579 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000401 5.453299 -0.000000 + + 2 2 0 0 -1.973504 -0.649192 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973504 -0.649192 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.684474 -30.569469 59.980033 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.483365 0.000000 0.000000 0.040780 + 2 H 0.000000 0.000000 -0.014129 0.000000 0.000000 -0.040644 + 3 H 0.000000 0.000000 -5.469236 0.000000 0.000000 -0.000136 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1293585545861906 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1179957950 3.54D-05 2.53D-05 17.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.117995794986 + One-electron energy = -2.325775949179 + Two-electron energy = 0.752561143489 + Nuclear repulsion energy = 0.455219010704 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1778 + 2 -0.0794 + 3 0.0158 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.777709D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700756 1 H s 2 0.701135 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.937372D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999056 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.581081D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711740 1 H s 2 -0.713627 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.143265942482 0.000000000000 0.000000000000 + 0.000000000000 61.143265942482 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000673 5.377156 0.000000 + + 2 2 0 0 -1.967738 -0.648971 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967738 -0.648971 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.737787 -29.880898 60.668535 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.604878 0.000000 0.000000 0.033686 + 2 H 0.000000 0.000000 -0.199887 0.000000 0.000000 -0.033453 + 3 H 0.000000 0.000000 -5.404991 0.000000 0.000000 -0.000233 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1179957949860151 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1088031871 3.89D-05 2.75D-05 17.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.108803187066 + One-electron energy = -2.324208757344 + Two-electron energy = 0.759108627861 + Nuclear repulsion energy = 0.456296942417 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1712 + 2 -0.0790 + 3 0.0101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.712047D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701712 1 H s 2 0.702375 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.901039D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998358 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.007151D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709357 1 H s 2 -0.712617 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.811709350743 0.000000000000 0.000000000000 + 0.000000000000 61.811709350743 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000938 5.285921 -0.000000 + + 2 2 0 0 -1.963444 -0.648618 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963444 -0.648618 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.787085 -29.144168 61.331788 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.720678 0.000000 0.000000 0.027881 + 2 H 0.000000 0.000000 -0.386218 0.000000 0.000000 -0.027473 + 3 H 0.000000 0.000000 -5.334460 0.000000 0.000000 -0.000408 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1088031870664401 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1013530218 4.30D-05 3.09D-05 17.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101353021791 + One-electron energy = -2.328571249406 + Two-electron energy = 0.767560916944 + Nuclear repulsion energy = 0.459657310672 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0785 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.662083D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701752 1 H s 2 0.702925 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.850187D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997123 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.863465D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712540 2 H s 1 0.706915 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.492559809299 0.000000000000 0.000000000000 + 0.000000000000 62.492559809299 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000974 5.174715 -0.000000 + + 2 2 0 0 -1.960509 -0.648076 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960509 -0.648076 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.833804 -28.390629 62.007352 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.832462 0.000000 0.000000 0.023148 + 2 H 0.000000 0.000000 -0.573058 0.000000 0.000000 -0.022412 + 3 H 0.000000 0.000000 -5.259405 0.000000 0.000000 -0.000736 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1013530217905108 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 17.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 17.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0954044620 4.98D-05 3.65D-05 17.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095404462004 + One-electron energy = -2.339328845232 + Two-electron energy = 0.778391265194 + Nuclear repulsion energy = 0.465533118035 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1629 + 2 -0.0778 + 3 0.0034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.629380D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700589 1 H s 2 0.702722 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.779311D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994856 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.396120D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713591 2 H s 1 0.703830 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.161804495528 0.000000000000 0.000000000000 + 0.000000000000 63.161804495528 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000226 5.029450 -0.000000 + + 2 2 0 0 -1.958962 -0.647263 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.958962 -0.647263 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880269 -27.632443 62.671401 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.939134 0.000000 0.000000 0.019332 + 2 H 0.000000 0.000000 -0.760332 0.000000 0.000000 -0.017937 + 3 H 0.000000 0.000000 -5.178801 0.000000 0.000000 -0.001395 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0954044620037113 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0908424272 6.40D-05 4.74D-05 18.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090842427171 + One-electron energy = -2.357728286982 + Two-electron energy = 0.792524789382 + Nuclear repulsion energy = 0.474361070429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1619 + 2 -0.0768 + 3 0.0034 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.619369D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701509 2 H s 1 0.697401 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.683840D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990350 3 H s 1 -0.158349 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.358427D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716283 2 H s 1 0.698979 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.787569599687 0.000000000000 0.000000000000 + 0.000000000000 63.787569599687 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002584 4.818766 -0.000000 + + 2 2 0 0 -1.959091 -0.646083 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959091 -0.646083 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.929884 -26.901202 63.292307 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.039502 0.000000 0.000000 0.016261 + 2 H 0.000000 0.000000 -0.948648 0.000000 0.000000 -0.013411 + 3 H 0.000000 0.000000 -5.090854 0.000000 0.000000 -0.002850 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0908424271709074 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0879439854 1.01D-04 7.26D-05 18.0 + 2 -1.0879440000 8.40D-08 7.19D-08 18.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.087943999965 + One-electron energy = -2.387963053952 + Two-electron energy = 0.812679757960 + Nuclear repulsion energy = 0.487339296027 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0757 + 3 0.0081 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652070D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698401 2 H s 1 0.689088 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.568658D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.979248 3 H s 1 -0.224963 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.107202D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.722072 2 H s 1 0.688880 1 H s + 3 0.195999 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 64.259756361578 0.000000000000 0.000000000000 + 0.000000000000 64.259756361578 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.010495 4.437270 0.000000 + + 2 2 0 0 -1.962248 -0.644436 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962248 -0.644436 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983577 -26.285806 63.760828 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129473 0.000000 0.000000 0.013740 + 2 H 0.000000 0.000000 -1.140526 0.000000 0.000000 -0.006901 + 3 H 0.000000 0.000000 -4.988947 0.000000 0.000000 -0.006839 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0879439999646412 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2826583359 3.24D-05 3.19D-05 18.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282658335893 + One-electron energy = -2.539000706141 + Two-electron energy = 0.744743190011 + Nuclear repulsion energy = 0.511599180238 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2910 + 2 -0.0802 + 3 0.1351 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.910254D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.659102 2 H s 3 0.659103 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016739D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.351212D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.767405 2 H s 3 -0.767393 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.815735031533 0.000000000000 0.000000000000 + 0.000000000000 62.815735031533 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.120632 0.000000 + + 2 2 0 0 -2.040179 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040179 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380561 -38.113050 62.328018 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.120754 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.309295 0.000000 0.000000 0.124092 + 3 H 0.000000 0.000000 -4.811459 0.000000 0.000000 -0.124094 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2826583358927994 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3459393497 4.98D-05 4.45D-05 18.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.345939349673 + One-electron energy = -2.664338274045 + Two-electron energy = 0.764754289986 + Nuclear repulsion energy = 0.553644634386 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3337 + 2 -0.0802 + 3 0.1923 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.336724D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640356 2 H s 3 0.640354 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018557D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.922723D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.800307 2 H s 3 -0.800303 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.973846452385 0.000000000000 0.000000000000 + 0.000000000000 60.973846452385 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.103558 0.000000 + + 2 2 0 0 -2.054547 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054547 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380521 -37.903628 60.500431 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.103620 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.532078 0.000000 0.000000 0.148988 + 3 H 0.000000 0.000000 -4.571542 0.000000 0.000000 -0.148989 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3459393496726608 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4009163287 4.01D-05 3.33D-05 18.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400916328683 + One-electron energy = -2.781018107627 + Two-electron energy = 0.784634961717 + Nuclear repulsion energy = 0.595466817228 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3721 + 2 -0.0802 + 3 0.2506 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.721483D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623451 2 H s 3 0.623451 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015075D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.505607D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837044 2 H s 3 -0.837041 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.805497042240 0.000000000000 0.000000000000 + 0.000000000000 59.805497042240 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.095079 0.000000 + + 2 2 0 0 -2.060541 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060541 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410827 -37.799891 59.341153 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.095114 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.703026 0.000000 0.000000 0.163808 + 3 H 0.000000 0.000000 -4.392088 0.000000 0.000000 -0.163809 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4009163286825808 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4581128474 2.32D-05 2.25D-05 18.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.458112847365 + One-electron energy = -2.915292201074 + Two-electron energy = 0.808552668456 + Nuclear repulsion energy = 0.648626685253 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4154 + 2 -0.0801 + 3 0.3240 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.154048D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604983 2 H s 3 0.604983 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007547D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.239750D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.888129 2 H s 3 -0.888127 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.797013824113 0.000000000000 0.000000000000 + 0.000000000000 58.797013824113 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.087355 0.000000 + + 2 2 0 0 -2.060339 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060339 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.465477 -37.705618 58.340499 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087374 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.869738 0.000000 0.000000 0.169491 + 3 H 0.000000 0.000000 -4.217636 0.000000 0.000000 -0.169491 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4581128473651643 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5172775406 1.30D-06 1.30D-06 18.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.517277540635 + One-electron energy = -3.079900118686 + Two-electron energy = 0.838308240649 + Nuclear repulsion energy = 0.724314337402 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4680 + 2 -0.0800 + 3 0.4240 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.680131D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.584071 2 H s 3 0.584071 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.995522D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.240090D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.967350 2 H s 3 -0.967349 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.907111055325 0.000000000000 0.000000000000 + 0.000000000000 57.907111055325 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.081480 0.000000 + + 2 2 0 0 -2.052477 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052477 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.546188 -37.634036 57.457506 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.081491 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.045580 0.000000 0.000000 0.157331 + 3 H 0.000000 0.000000 -4.035911 0.000000 0.000000 -0.157331 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5172775406352119 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5707947567 5.20D-05 4.89D-05 18.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.570794756744 + One-electron energy = -3.295873639239 + Two-electron energy = 0.875443472972 + Nuclear repulsion energy = 0.849635409523 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5390 + 2 -0.0798 + 3 0.5764 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.389530D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.559981 2 H s 3 0.559981 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.977810D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.763533D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.110419 2 H s 3 -1.110419 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.468737252877 0.000000000000 0.000000000000 + 0.000000000000 57.468737252877 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.096984 0.000000 + + 2 2 0 0 -2.034462 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.034462 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.655983 -37.822786 57.022536 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096989 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.253942 0.000000 0.000000 0.096958 + 3 H 0.000000 0.000000 -3.843047 0.000000 0.000000 -0.096958 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5707947567440854 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840772511 9.07D-06 8.58D-06 18.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584077251107 + One-electron energy = -3.432231660612 + Two-electron energy = 0.891074949994 + Nuclear repulsion energy = 0.957079459511 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5916 + 2 -0.0796 + 3 0.7041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.915807D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545519 2 H s 3 0.545519 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961745D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.041429D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250315 2 H s 3 -1.250314 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.016176353758 0.000000000000 0.000000000000 + 0.000000000000 62.016176353758 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.358039 0.000000 + + 2 2 0 0 -2.019365 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019365 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727355 -41.074200 61.534668 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.358040 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509076 0.000000 0.000000 -0.003489 + 3 H 0.000000 0.000000 -3.848964 0.000000 0.000000 0.003489 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840772511071382 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840740549 4.03D-05 3.47D-05 18.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584074054852 + One-electron energy = -3.413732691259 + Two-electron energy = 0.881654139090 + Nuclear repulsion energy = 0.948004497317 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5918 + 2 -0.0796 + 3 0.7046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.917740D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545470 2 H s 3 0.545470 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957338D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.046396D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.250894 2 H s 3 -1.250894 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 67.895691819415 0.000000000000 0.000000000000 + 0.000000000000 67.895691819415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.656927 -0.000000 + + 2 2 0 0 -2.019309 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019309 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727599 -44.964209 67.368533 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.656928 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.658947 0.000000 0.000000 -0.003989 + 3 H 0.000000 0.000000 -3.997980 0.000000 0.000000 0.003989 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840740548519308 + neb: sum0a,sum0b,sum0,sum0_old= 1.9081668430502477E-002 1.8684771096350940E-002 1.8684771096350940E-002 1.9081690344388547E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 30 4.0228326298594297E-002 + + neb: Path Energy # 13 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840802416224320 + neb: 3 -1.5840819970094868 + neb: 4 -1.5776996187642354 + neb: 5 -1.5303870925847693 + neb: 6 -1.4720056089202711 + neb: 7 -1.4141648368489985 + neb: 8 -1.3603979397291612 + neb: 9 -1.3123963443922215 + neb: 10 -1.2707264698199574 + neb: 11 -1.2352598919327145 + neb: 12 -1.2054766674630730 + neb: 13 -1.1806839602426604 + neb: 14 -1.1601638013486406 + neb: 15 -1.1432511453257956 + neb: 16 -1.1293585545861906 + neb: 17 -1.1179957949860151 + neb: 18 -1.1088031870664401 + neb: 19 -1.1013530217905108 + neb: 20 -1.0954044620037113 + neb: 21 -1.0908424271709074 + neb: 22 -1.0879439999646412 + neb: 23 -1.2826583358927994 + neb: 24 -1.3459393496726608 + neb: 25 -1.4009163286825808 + neb: 26 -1.4581128473651643 + neb: 27 -1.5172775406352119 + neb: 28 -1.5707947567440854 + neb: 29 -1.5840772511071382 + neb: 30 -1.5840740548519308 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * * + neb: : + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584080 +H 0.000000 0.000000 2.115188 +H 0.000000 0.000000 1.405658 +H 0.000000 0.000000 -3.520846 + 3 +energy= -1.584082 +H 0.000000 0.000000 2.036321 +H 0.000000 0.000000 1.326455 +H 0.000000 0.000000 -3.362775 + 3 +energy= -1.577700 +H 0.000000 0.000000 1.997413 +H 0.000000 0.000000 1.199346 +H 0.000000 0.000000 -3.196759 + 3 +energy= -1.530387 +H 0.000000 0.000000 2.076653 +H 0.000000 0.000000 1.068492 +H 0.000000 0.000000 -3.145145 + 3 +energy= -1.472006 +H 0.000000 0.000000 2.160084 +H 0.000000 0.000000 0.961078 +H 0.000000 0.000000 -3.121162 + 3 +energy= -1.414165 +H 0.000000 0.000000 2.241553 +H 0.000000 0.000000 0.861045 +H 0.000000 0.000000 -3.102598 + 3 +energy= -1.360398 +H 0.000000 0.000000 2.321588 +H 0.000000 0.000000 0.763738 +H 0.000000 0.000000 -3.085326 + 3 +energy= -1.312396 +H 0.000000 0.000000 2.400206 +H 0.000000 0.000000 0.667604 +H 0.000000 0.000000 -3.067810 + 3 +energy= -1.270726 +H 0.000000 0.000000 2.477259 +H 0.000000 0.000000 0.571959 +H 0.000000 0.000000 -3.049218 + 3 +energy= -1.235260 +H 0.000000 0.000000 2.552606 +H 0.000000 0.000000 0.476392 +H 0.000000 0.000000 -3.028998 + 3 +energy= -1.205477 +H 0.000000 0.000000 2.626149 +H 0.000000 0.000000 0.380608 +H 0.000000 0.000000 -3.006757 + 3 +energy= -1.180684 +H 0.000000 0.000000 2.697833 +H 0.000000 0.000000 0.284406 +H 0.000000 0.000000 -2.982239 + 3 +energy= -1.160164 +H 0.000000 0.000000 2.767631 +H 0.000000 0.000000 0.187680 +H 0.000000 0.000000 -2.955311 + 3 +energy= -1.143251 +H 0.000000 0.000000 2.835555 +H 0.000000 0.000000 0.090389 +H 0.000000 0.000000 -2.925945 + 3 +energy= -1.129359 +H 0.000000 0.000000 2.901671 +H 0.000000 0.000000 -0.007477 +H 0.000000 0.000000 -2.894194 + 3 +energy= -1.117996 +H 0.000000 0.000000 2.965973 +H 0.000000 0.000000 -0.105776 +H 0.000000 0.000000 -2.860197 + 3 +energy= -1.108803 +H 0.000000 0.000000 3.027251 +H 0.000000 0.000000 -0.204378 +H 0.000000 0.000000 -2.822874 + 3 +energy= -1.101353 +H 0.000000 0.000000 3.086405 +H 0.000000 0.000000 -0.303249 +H 0.000000 0.000000 -2.783156 + 3 +energy= -1.095404 +H 0.000000 0.000000 3.142853 +H 0.000000 0.000000 -0.402350 +H 0.000000 0.000000 -2.740503 + 3 +energy= -1.090842 +H 0.000000 0.000000 3.195966 +H 0.000000 0.000000 -0.502003 +H 0.000000 0.000000 -2.693963 + 3 +energy= -1.087944 +H 0.000000 0.000000 3.243576 +H 0.000000 0.000000 -0.603540 +H 0.000000 0.000000 -2.640036 + 3 +energy= -1.282658 +H 0.000000 0.000000 3.238962 +H 0.000000 0.000000 -0.692849 +H 0.000000 0.000000 -2.546113 + 3 +energy= -1.345939 +H 0.000000 0.000000 3.229895 +H 0.000000 0.000000 -0.810741 +H 0.000000 0.000000 -2.419155 + 3 +energy= -1.400916 +H 0.000000 0.000000 3.225394 +H 0.000000 0.000000 -0.901202 +H 0.000000 0.000000 -2.324192 + 3 +energy= -1.458113 +H 0.000000 0.000000 3.221298 +H 0.000000 0.000000 -0.989422 +H 0.000000 0.000000 -2.231876 + 3 +energy= -1.517278 +H 0.000000 0.000000 3.218185 +H 0.000000 0.000000 -1.082474 +H 0.000000 0.000000 -2.135711 + 3 +energy= -1.570795 +H 0.000000 0.000000 3.226386 +H 0.000000 0.000000 -1.192734 +H 0.000000 0.000000 -2.033652 + 3 +energy= -1.584077 +H 0.000000 0.000000 3.364529 +H 0.000000 0.000000 -1.327746 +H 0.000000 0.000000 -2.036783 + 3 +energy= -1.584074 +H 0.000000 0.000000 3.522693 +H 0.000000 0.000000 -1.407054 +H 0.000000 0.000000 -2.115639 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 13 -1.374633 -1.143251 -1.584082 -1.087944 0.04023 0.00818 0.00083 0.00114 18.3 + + + it,converged= 13 F + neb: iteration # 14 + neb: using fixed point + neb: ||,= 5.4876450391547371E-002 0.23086346095602109 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840839448 3.70D-05 3.50D-05 18.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083944786 + One-electron energy = -3.410862382110 + Two-electron energy = 0.880955189667 + Nuclear repulsion energy = 0.945823247657 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7027 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910381D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545654 1 H s 2 0.545654 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957289D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.027488D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248690 1 H s 2 -1.248690 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.148448795637 0.000000000000 0.000000000000 + 0.000000000000 68.148448795637 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.669256 0.000000 + + 2 2 0 0 -2.019521 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019521 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726679 -45.128497 67.619328 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.005772 0.000000 0.000000 -0.002093 + 2 H 0.000000 0.000000 2.663484 0.000000 0.000000 0.002093 + 3 H 0.000000 0.000000 -6.669256 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840839447859594 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840848154 1.51D-05 1.39D-05 18.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584084815431 + One-electron energy = -3.430878706827 + Two-electron energy = 0.891039763518 + Nuclear repulsion energy = 0.955754127878 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5909 + 2 -0.0796 + 3 0.7025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.909382D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545679 1 H s 2 0.545679 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.961980D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.024929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248391 1 H s 2 -1.248391 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.876907687859 0.000000000000 0.000000000000 + 0.000000000000 61.876907687859 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.350590 0.000000 + + 2 2 0 0 -2.019549 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019549 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726552 -40.979534 61.396480 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.846660 0.000000 0.000000 -0.001837 + 2 H 0.000000 0.000000 2.503931 0.000000 0.000000 0.001837 + 3 H 0.000000 0.000000 -6.350592 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840848154313614 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5809039008 1.17D-04 1.14D-04 18.7 + 2 -1.5809038354 7.74D-07 7.16D-07 18.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.580903835359 + One-electron energy = -3.382117161891 + Two-electron energy = 0.891741013900 + Nuclear repulsion energy = 0.909472312633 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5658 + 2 -0.0797 + 3 0.6397 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.657975D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.552256 1 H s 2 0.552256 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.973762D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.397358D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.177555 1 H s 2 -1.177556 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.623432776789 0.000000000000 0.000000000000 + 0.000000000000 55.623432776789 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 6.007170 0.000000 + + 2 2 0 0 -2.026794 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026794 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.693760 -36.735674 55.191559 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.732394 0.000000 0.000000 0.053820 + 2 H 0.000000 0.000000 2.274782 0.000000 0.000000 -0.053820 + 3 H 0.000000 0.000000 -6.007176 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5809038353586105 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5342935635 8.09D-05 7.22D-05 18.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.534293563546 + One-electron energy = -3.150437896089 + Two-electron energy = 0.855322940364 + Nuclear repulsion energy = 0.760821392179 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4863 + 2 -0.0800 + 3 0.4613 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.862595D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.577376 1 H s 2 0.577376 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997101D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.612749D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999867 1 H s 2 -0.999869 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.389131486226 0.000000000000 0.000000000000 + 0.000000000000 54.389131486226 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000006 5.899234 0.000000 + + 2 2 0 0 -2.048390 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048390 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.575201 -35.450641 53.966841 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.889073 0.000000 0.000000 0.147438 + 2 H 0.000000 0.000000 2.010177 0.000000 0.000000 -0.147438 + 3 H 0.000000 0.000000 -5.899249 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5342935635458548 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4746393153 1.09D-04 9.21D-05 18.7 + 2 -1.4746392957 7.97D-07 6.71D-07 18.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.474639295731 + One-electron energy = -2.975685989192 + Two-electron energy = 0.825147531292 + Nuclear repulsion energy = 0.675899162169 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4290 + 2 -0.0801 + 3 0.3487 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.289742D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.599391 1 H s 2 0.599392 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.014195D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.486900D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.906626 1 H s 2 -0.906629 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.390834617766 0.000000000000 0.000000000000 + 0.000000000000 54.390834617766 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.855836 0.000000 + + 2 2 0 0 -2.058996 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058996 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.485358 -34.940725 53.968531 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.053025 0.000000 0.000000 0.168497 + 2 H 0.000000 0.000000 1.802849 0.000000 0.000000 -0.168496 + 3 H 0.000000 0.000000 -5.855874 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4746392957308236 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4162683390 1.36D-04 1.09D-04 18.8 + 2 -1.4162683466 6.87D-07 5.39D-07 18.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.416268346617 + One-electron energy = -2.837000177668 + Two-electron energy = 0.801387718998 + Nuclear repulsion energy = 0.619344112053 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3833 + 2 -0.0803 + 3 0.2687 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.833325D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.618600 1 H s 2 0.618601 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026146D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.687481D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.849173 1 H s 2 -0.849180 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.651955770825 0.000000000000 0.000000000000 + 0.000000000000 54.651955770825 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000018 5.822734 -0.000000 + + 2 2 0 0 -2.061144 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061144 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.423286 -34.554539 54.227625 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.209473 0.000000 0.000000 0.166488 + 2 H 0.000000 0.000000 1.613336 0.000000 0.000000 -0.166488 + 3 H 0.000000 0.000000 -5.822809 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4162683466168551 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3622327248 1.65D-04 1.28D-04 18.8 + 2 -1.3622327372 5.30D-07 3.43D-07 18.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.362232737244 + One-electron energy = -2.723113665547 + Two-electron energy = 0.782864622846 + Nuclear repulsion energy = 0.578016305457 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3449 + 2 -0.0803 + 3 0.2086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.448776D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.635409 1 H s 2 0.635410 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033509D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.085760D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.810245 1 H s 2 -0.810257 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.045928937264 0.000000000000 0.000000000000 + 0.000000000000 55.045928937264 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000027 5.791818 -0.000000 + + 2 2 0 0 -2.056951 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056951 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.386943 -34.196224 54.618539 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.361975 0.000000 0.000000 0.154134 + 2 H 0.000000 0.000000 1.429988 0.000000 0.000000 -0.154133 + 3 H 0.000000 0.000000 -5.791964 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3622327372438061 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3140389543 1.98D-04 1.49D-04 18.8 + 2 -1.3140389738 7.19D-07 7.02D-07 18.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.314038973763 + One-electron energy = -2.629420205711 + Two-electron energy = 0.768828296092 + Nuclear repulsion energy = 0.546552935856 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3121 + 2 -0.0804 + 3 0.1624 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.120557D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.649888 1 H s 2 0.649891 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036579D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999989 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.623671D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.782679 1 H s 2 -0.782703 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.529450752393 0.000000000000 0.000000000000 + 0.000000000000 55.529450752393 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.760364 -0.000000 + + 2 2 0 0 -2.048319 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048319 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374988 -33.834291 55.098307 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.511399 0.000000 0.000000 0.137344 + 2 H 0.000000 0.000000 1.249241 0.000000 0.000000 -0.137342 + 3 H 0.000000 0.000000 -5.760641 0.000000 0.000000 -0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3140389737631466 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2721934562 2.35D-04 1.72D-04 18.9 + 2 -1.2721934490 1.33D-06 1.32D-06 18.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.272193448959 + One-electron energy = -2.552880286775 + Two-electron energy = 0.758579616852 + Nuclear repulsion energy = 0.522107220964 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2840 + 2 -0.0804 + 3 0.1265 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.840456D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.662123 1 H s 2 0.662129 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035714D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999980 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.264835D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.762670 1 H s 2 -0.762710 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.077903065228 0.000000000000 0.000000000000 + 0.000000000000 56.077903065228 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000042 5.726906 -0.000000 + + 2 2 0 0 -2.037032 -0.649514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037032 -0.649514 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.385016 -33.452584 55.642500 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.657794 0.000000 0.000000 0.119313 + 2 H 0.000000 0.000000 1.069627 0.000000 0.000000 -0.119308 + 3 H 0.000000 0.000000 -5.727421 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2721934489585025 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2365515975 2.75D-04 1.96D-04 18.9 + 2 -1.2365516003 7.41D-07 5.95D-07 18.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.236551600296 + One-electron energy = -2.490991433763 + Two-electron energy = 0.751489390205 + Nuclear repulsion energy = 0.502950443262 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2602 + 2 -0.0803 + 3 0.0984 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.602254D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.672264 1 H s 2 0.672276 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031371D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999965 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.837012D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.747923 1 H s 2 -0.747995 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.674021464846 0.000000000000 0.000000000000 + 0.000000000000 56.674021464846 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000048 5.690393 -0.000000 + + 2 2 0 0 -2.024595 -0.649504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024595 -0.649504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.413642 -33.040493 56.233990 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.801046 0.000000 0.000000 0.101837 + 2 H 0.000000 0.000000 0.890292 0.000000 0.000000 -0.101828 + 3 H 0.000000 0.000000 -5.691338 0.000000 0.000000 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2365516002962456 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2065926734 3.16D-04 2.26D-04 18.9 + 2 -1.2065926895 1.63D-06 1.47D-06 18.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.206592689521 + One-electron energy = -2.441596165550 + Two-electron energy = 0.747039792964 + Nuclear repulsion energy = 0.487963683064 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2400 + 2 -0.0802 + 3 0.0762 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.400362D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680506 1 H s 2 0.680529 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023955D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999937 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.616000D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.736962 1 H s 2 -0.737089 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.305113207933 0.000000000000 0.000000000000 + 0.000000000000 57.305113207933 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.649950 -0.000000 + + 2 2 0 0 -2.012150 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.012150 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.456519 -32.590460 56.860182 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.941045 0.000000 0.000000 0.085896 + 2 H 0.000000 0.000000 0.710617 0.000000 0.000000 -0.085879 + 3 H 0.000000 0.000000 -5.651662 0.000000 0.000000 -0.000016 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2065926895213617 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1816279099 3.57D-04 2.58D-04 19.0 + 2 -1.1816279422 5.95D-07 4.43D-07 19.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.181627942187 + One-electron energy = -2.402856766248 + Two-electron energy = 0.744827348598 + Nuclear repulsion energy = 0.476401475463 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2230 + 2 -0.0801 + 3 0.0585 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.229680D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687067 1 H s 2 0.687108 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.013783D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999890 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.846947D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728783 1 H s 2 -0.729005 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.962420530149 0.000000000000 0.000000000000 + 0.000000000000 57.962420530149 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.604803 -0.000000 + + 2 2 0 0 -2.000480 -0.649457 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.000480 -0.649457 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.509066 -32.097614 57.512386 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.077710 0.000000 0.000000 0.071897 + 2 H 0.000000 0.000000 0.530159 0.000000 0.000000 -0.071869 + 3 H 0.000000 0.000000 -5.607868 0.000000 0.000000 -0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1816279421874079 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1609442372 3.97D-04 2.90D-04 19.0 + 2 -1.1609442879 7.44D-07 5.65D-07 19.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.160944287886 + One-electron energy = -2.373256963871 + Two-electron energy = 0.744551417467 + Nuclear repulsion energy = 0.467761258517 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2086 + 2 -0.0800 + 3 0.0443 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.085755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.692168 1 H s 2 0.692241 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.000846D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999809 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.427291D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722667 1 H s 2 -0.723053 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.640809740253 0.000000000000 0.000000000000 + 0.000000000000 58.640809740253 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000058 5.554200 -0.000000 + + 2 2 0 0 -1.990064 -0.649405 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.990064 -0.649405 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.566673 -31.559819 58.185508 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.210989 0.000000 0.000000 0.059875 + 2 H 0.000000 0.000000 0.348647 0.000000 0.000000 -0.059826 + 3 H 0.000000 0.000000 -5.559636 0.000000 0.000000 -0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1609442878862000 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1438816363 4.36D-04 3.20D-04 19.1 + 2 -1.1438817038 5.91D-07 4.25D-07 19.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.143881703844 + One-electron energy = -2.351592092779 + Two-electron energy = 0.746004490988 + Nuclear repulsion energy = 0.461705897948 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1965 + 2 -0.0798 + 3 0.0328 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.964869D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.696018 1 H s 2 0.696147 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.984675D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999669 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.281627D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718071 1 H s 2 -0.718739 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.338239970541 0.000000000000 0.000000000000 + 0.000000000000 59.338239970541 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000187 5.497266 -0.000000 + + 2 2 0 0 -1.981144 -0.649319 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.981144 -0.649319 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.625463 -30.977518 58.877523 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.340869 0.000000 0.000000 0.049672 + 2 H 0.000000 0.000000 0.165954 0.000000 0.000000 -0.049589 + 3 H 0.000000 0.000000 -5.506823 0.000000 0.000000 -0.000083 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1438817038438385 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1298590040 4.71D-04 3.46D-04 19.1 + 2 -1.1298590932 8.65D-07 6.59D-07 19.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.129859093190 + One-electron energy = -2.336944462704 + Two-electron energy = 0.749068955942 + Nuclear repulsion energy = 0.458016413571 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1864 + 2 -0.0796 + 3 0.0236 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.864020D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698801 1 H s 2 0.699027 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964078D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999428 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.355452D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714563 1 H s 2 -0.715712 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.055595368665 0.000000000000 0.000000000000 + 0.000000000000 60.055595368665 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000389 5.432774 -0.000000 + + 2 2 0 0 -1.973788 -0.649178 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.973788 -0.649178 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.682563 -30.353842 59.589309 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.467399 0.000000 0.000000 0.041085 + 2 H 0.000000 0.000000 -0.017946 0.000000 0.000000 -0.040943 + 3 H 0.000000 0.000000 -5.449453 0.000000 0.000000 -0.000142 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1298590931903689 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1183879658 5.04D-04 3.69D-04 19.1 + 2 -1.1183880767 1.19D-06 9.46D-07 19.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.118388076665 + One-electron energy = -2.328670094795 + Two-electron energy = 0.753713767470 + Nuclear repulsion energy = 0.456568250660 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1781 + 2 -0.0794 + 3 0.0161 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.781004D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700650 1 H s 2 0.701044 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.936942D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999016 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.611976D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711772 1 H s 2 -0.713741 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.794703477098 0.000000000000 0.000000000000 + 0.000000000000 60.794703477098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000654 5.358815 -0.000000 + + 2 2 0 0 -1.967965 -0.648951 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967965 -0.648951 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.736285 -29.695357 60.322679 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.590517 0.000000 0.000000 0.033926 + 2 H 0.000000 0.000000 -0.202784 0.000000 0.000000 -0.033684 + 3 H 0.000000 0.000000 -5.387733 0.000000 0.000000 -0.000242 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1183880766649965 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1091231817 5.53D-04 4.03D-04 19.2 + 2 -1.1091233307 1.71D-06 1.39D-06 19.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.109123330667 + One-electron energy = -2.326885365222 + Two-electron energy = 0.760206595863 + Nuclear repulsion energy = 0.457555438692 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1715 + 2 -0.0790 + 3 0.0104 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.715002D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701608 1 H s 2 0.702295 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.899905D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998298 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.035337D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709346 1 H s 2 -0.712727 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.493807015500 0.000000000000 0.000000000000 + 0.000000000000 61.493807015500 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000903 5.268824 -0.000000 + + 2 2 0 0 -1.963636 -0.648591 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963636 -0.648591 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.785986 -28.980665 61.016354 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.707351 0.000000 0.000000 0.028073 + 2 H 0.000000 0.000000 -0.388360 0.000000 0.000000 -0.027651 + 3 H 0.000000 0.000000 -5.318991 0.000000 0.000000 -0.000422 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1091233306669521 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1016186883 6.10D-04 4.41D-04 19.2 + 2 -1.1016189948 2.44D-06 2.04D-06 19.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101618994763 + One-electron energy = -2.331080638332 + Two-electron energy = 0.768620515363 + Nuclear repulsion energy = 0.460841128206 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1665 + 2 -0.0785 + 3 0.0061 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.664882D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701635 1 H s 2 0.702846 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.848304D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997030 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.138929D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712660 2 H s 1 0.706856 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.201229201923 0.000000000000 0.000000000000 + 0.000000000000 62.201229201923 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000905 5.158351 -0.000000 + + 2 2 0 0 -1.960679 -0.648040 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960679 -0.648040 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.833137 -28.246944 61.718284 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.820037 0.000000 0.000000 0.023301 + 2 H 0.000000 0.000000 -0.574527 0.000000 0.000000 -0.022541 + 3 H 0.000000 0.000000 -5.245510 0.000000 0.000000 -0.000761 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1016189947630695 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0956392529 7.05D-04 5.04D-04 19.2 + 2 -1.0956396984 3.48D-06 3.05D-06 19.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095639698428 + One-electron energy = -2.341803770342 + Two-electron energy = 0.779468401244 + Nuclear repulsion energy = 0.466695670670 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1632 + 2 -0.0778 + 3 0.0037 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.632337D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700432 1 H s 2 0.702629 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.776605D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994699 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.700090D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713743 2 H s 1 0.703703 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.884413475713 0.000000000000 0.000000000000 + 0.000000000000 62.884413475713 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000088 5.012511 -0.000000 + + 2 2 0 0 -1.959133 -0.647216 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959133 -0.647216 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.880039 -27.502712 62.396163 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927105 0.000000 0.000000 0.019456 + 2 H 0.000000 0.000000 -0.761247 0.000000 0.000000 -0.018015 + 3 H 0.000000 0.000000 -5.165858 0.000000 0.000000 -0.001441 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0956396984275691 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0910703680 8.93D-04 6.32D-04 19.3 + 2 -1.0910711938 4.78D-06 4.67D-06 19.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091071193750 + One-electron energy = -2.360384683343 + Two-electron energy = 0.793727886364 + Nuclear repulsion energy = 0.475585603229 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1623 + 2 -0.0768 + 3 0.0038 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.623062D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701378 2 H s 1 0.697134 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.680284D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.990040 3 H s 1 -0.160688 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.757568D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716511 2 H s 1 0.698712 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.508742349725 0.000000000000 0.000000000000 + 0.000000000000 63.508742349725 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002875 4.798442 0.000000 + + 2 2 0 0 -1.959304 -0.646021 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959304 -0.646021 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930114 -26.779585 63.015645 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.027277 0.000000 0.000000 0.016362 + 2 H 0.000000 0.000000 -0.949234 0.000000 0.000000 -0.013409 + 3 H 0.000000 0.000000 -5.078044 0.000000 0.000000 -0.002953 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0910711937501798 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0882311732 1.24D-03 8.85D-04 19.3 + 2 -1.0882333683 1.24D-05 9.59D-06 19.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088233368293 + One-electron energy = -2.391350724202 + Two-electron energy = 0.814303991099 + Nuclear repulsion energy = 0.488813364810 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1658 + 2 -0.0756 + 3 0.0088 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.658466D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.698150 2 H s 1 0.688428 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.564978D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.978399 3 H s 1 -0.229090 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.826835D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.722501 2 H s 1 0.688180 1 H s + 3 0.199539 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.945610938328 0.000000000000 0.000000000000 + 0.000000000000 63.945610938328 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.05 0.05 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.011166 4.403885 0.000000 + + 2 2 0 0 -1.962636 -0.644351 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962636 -0.644351 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983830 -26.167799 63.449122 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.115551 0.000000 0.000000 0.013827 + 2 H 0.000000 0.000000 -1.140853 0.000000 0.000000 -0.006674 + 3 H 0.000000 0.000000 -4.974698 0.000000 0.000000 -0.007153 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0882333682926197 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2842144641 4.54D-05 4.43D-05 19.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.284214464096 + One-electron energy = -2.542092684046 + Two-electron energy = 0.745248496388 + Nuclear repulsion energy = 0.512629723562 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2921 + 2 -0.0802 + 3 0.1364 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.920652D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658649 2 H s 3 0.658651 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016928D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.364260D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768121 2 H s 3 -0.768109 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.739913874286 0.000000000000 0.000000000000 + 0.000000000000 62.739913874286 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.118916 0.000000 + + 2 2 0 0 -2.040629 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040629 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380001 -38.092038 62.252786 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.119037 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.314689 0.000000 0.000000 0.124787 + 3 H 0.000000 0.000000 -4.804348 0.000000 0.000000 -0.124789 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2842144640961948 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3443064058 7.33D-05 5.96D-05 19.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.344306405769 + One-electron energy = -2.660027251462 + Two-electron energy = 0.763717304344 + Nuclear repulsion energy = 0.552003541349 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3326 + 2 -0.0802 + 3 0.1907 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.325565D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640848 2 H s 3 0.640847 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018025D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.906791D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799348 2 H s 3 -0.799344 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.246838420283 0.000000000000 0.000000000000 + 0.000000000000 61.246838420283 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.116511 0.000000 + + 2 2 0 0 -2.054277 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054277 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380003 -38.061920 60.771303 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.116573 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.533065 0.000000 0.000000 0.148441 + 3 H 0.000000 0.000000 -4.583508 0.000000 0.000000 -0.148442 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3443064057685368 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4008045955 7.27D-05 5.42D-05 19.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400804595483 + One-electron energy = -2.779752464625 + Two-electron energy = 0.784085508775 + Nuclear repulsion energy = 0.594862360367 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3721 + 2 -0.0801 + 3 0.2504 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.720678D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623486 2 H s 3 0.623486 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.014506D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.504317D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836959 2 H s 3 -0.836956 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.054826822766 0.000000000000 0.000000000000 + 0.000000000000 60.054826822766 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.108494 0.000000 + + 2 2 0 0 -2.060535 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060535 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410743 -37.963597 59.588546 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.108529 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.709392 0.000000 0.000000 0.163786 + 3 H 0.000000 0.000000 -4.399137 0.000000 0.000000 -0.163786 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4008045954827375 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4585938558 9.38D-06 8.68D-06 19.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.458593855795 + One-electron energy = -2.915744525441 + Two-electron energy = 0.808395012025 + Nuclear repulsion energy = 0.648755657622 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4158 + 2 -0.0801 + 3 0.3247 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.157910D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604822 2 H s 3 0.604822 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007070D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.246674D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.888638 2 H s 3 -0.888637 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.974489843447 0.000000000000 0.000000000000 + 0.000000000000 58.974489843447 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.097355 0.000000 + + 2 2 0 0 -2.060309 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060309 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.466030 -37.827456 58.516597 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.097373 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.876156 0.000000 0.000000 0.169482 + 3 H 0.000000 0.000000 -4.221217 0.000000 0.000000 -0.169482 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4585938557951739 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5183263415 2.09D-05 1.74D-05 19.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.518326341511 + One-electron energy = -3.082573387671 + Two-electron energy = 0.838581975126 + Nuclear repulsion energy = 0.725665071034 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4691 + 2 -0.0799 + 3 0.4261 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.690787D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583671 2 H s 3 0.583671 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994971D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.261498D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.969174 2 H s 3 -0.969173 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.052804005960 0.000000000000 0.000000000000 + 0.000000000000 58.052804005960 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.090125 0.000000 + + 2 2 0 0 -2.052254 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.052254 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.547883 -37.739255 57.602068 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090136 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.053241 0.000000 0.000000 0.156840 + 3 H 0.000000 0.000000 -4.036895 0.000000 0.000000 -0.156841 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5183263415109416 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5722119227 5.19D-05 4.97D-05 19.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.572211922677 + One-electron energy = -3.305011726708 + Two-electron energy = 0.877067963944 + Nuclear repulsion energy = 0.855731840087 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5419 + 2 -0.0798 + 3 0.5831 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.419004D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.559096 2 H s 3 0.559096 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.977235D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.831425D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.117402 2 H s 3 -1.117402 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.363945775531 0.000000000000 0.000000000000 + 0.000000000000 57.363945775531 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.092588 0.000000 + + 2 2 0 0 -2.033629 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.033629 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.660263 -37.769205 56.918558 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092593 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.259207 0.000000 0.000000 0.092913 + 3 H 0.000000 0.000000 -3.833386 0.000000 0.000000 -0.092913 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5722119226767626 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840838961 8.31D-06 7.80D-06 19.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083896052 + One-electron energy = -3.430582702269 + Two-electron energy = 0.890787238259 + Nuclear repulsion energy = 0.955711567958 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5910 + 2 -0.0796 + 3 0.7028 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.910436D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545652 2 H s 3 0.545652 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961817D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.027632D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.248706 2 H s 3 -1.248706 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.048590772247 0.000000000000 0.000000000000 + 0.000000000000 62.048590772247 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.359558 0.000000 + + 2 2 0 0 -2.019519 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019519 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726684 -41.093518 61.566830 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.359559 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.508648 0.000000 0.000000 -0.002107 + 3 H 0.000000 0.000000 -3.850911 0.000000 0.000000 0.002107 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840838960515742 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840809367 3.65D-05 2.79D-05 19.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080936705 + One-electron energy = -3.411458286034 + Two-electron energy = 0.880975983073 + Nuclear repulsion energy = 0.946401366255 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5913 + 2 -0.0796 + 3 0.7035 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913157D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545585 2 H s 3 0.545585 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957201D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.034617D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.249520 2 H s 3 -1.249520 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.214818525511 0.000000000000 0.000000000000 + 0.000000000000 68.214818525511 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.672628 -0.000000 + + 2 2 0 0 -2.019441 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019441 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727026 -45.173498 67.685182 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.672629 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.665785 0.000000 0.000000 -0.002806 + 3 H 0.000000 0.000000 -4.006844 0.000000 0.000000 0.002806 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840809367051667 + neb: sum0a,sum0b,sum0,sum0_old= 1.8684771096350940E-002 1.5412491980272126E-002 1.5412491980272126E-002 1.8684771096350940E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 3.2154570197439329E-002 + + neb: Path Energy # 14 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840839447859594 + neb: 3 -1.5840848154313614 + neb: 4 -1.5809038353586105 + neb: 5 -1.5342935635458548 + neb: 6 -1.4746392957308236 + neb: 7 -1.4162683466168551 + neb: 8 -1.3622327372438061 + neb: 9 -1.3140389737631466 + neb: 10 -1.2721934489585025 + neb: 11 -1.2365516002962456 + neb: 12 -1.2065926895213617 + neb: 13 -1.1816279421874079 + neb: 14 -1.1609442878862000 + neb: 15 -1.1438817038438385 + neb: 16 -1.1298590931903689 + neb: 17 -1.1183880766649965 + neb: 18 -1.1091233306669521 + neb: 19 -1.1016189947630695 + neb: 20 -1.0956396984275691 + neb: 21 -1.0910711937501798 + neb: 22 -1.0882333682926197 + neb: 23 -1.2842144640961948 + neb: 24 -1.3443064057685368 + neb: 25 -1.4008045954827375 + neb: 26 -1.4585938557951739 + neb: 27 -1.5183263415109416 + neb: 28 -1.5722119226767626 + neb: 29 -1.5840838960515742 + neb: 30 -1.5840809367051667 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * * + neb: : + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584084 +H 0.000000 0.000000 2.119762 +H 0.000000 0.000000 1.409455 +H 0.000000 0.000000 -3.529217 + 3 +energy= -1.584085 +H 0.000000 0.000000 2.035564 +H 0.000000 0.000000 1.325023 +H 0.000000 0.000000 -3.360587 + 3 +energy= -1.580904 +H 0.000000 0.000000 1.975097 +H 0.000000 0.000000 1.203762 +H 0.000000 0.000000 -3.178859 + 3 +energy= -1.534294 +H 0.000000 0.000000 2.058008 +H 0.000000 0.000000 1.063739 +H 0.000000 0.000000 -3.121747 + 3 +energy= -1.474639 +H 0.000000 0.000000 2.144768 +H 0.000000 0.000000 0.954026 +H 0.000000 0.000000 -3.098794 + 3 +energy= -1.416268 +H 0.000000 0.000000 2.227556 +H 0.000000 0.000000 0.853740 +H 0.000000 0.000000 -3.081297 + 3 +energy= -1.362233 +H 0.000000 0.000000 2.308257 +H 0.000000 0.000000 0.756717 +H 0.000000 0.000000 -3.064974 + 3 +energy= -1.314039 +H 0.000000 0.000000 2.387329 +H 0.000000 0.000000 0.661070 +H 0.000000 0.000000 -3.048398 + 3 +energy= -1.272193 +H 0.000000 0.000000 2.464798 +H 0.000000 0.000000 0.566022 +H 0.000000 0.000000 -3.030819 + 3 +energy= -1.236552 +H 0.000000 0.000000 2.540603 +H 0.000000 0.000000 0.471122 +H 0.000000 0.000000 -3.011725 + 3 +energy= -1.206593 +H 0.000000 0.000000 2.614687 +H 0.000000 0.000000 0.376042 +H 0.000000 0.000000 -2.990729 + 3 +energy= -1.181628 +H 0.000000 0.000000 2.687007 +H 0.000000 0.000000 0.280548 +H 0.000000 0.000000 -2.967555 + 3 +energy= -1.160944 +H 0.000000 0.000000 2.757535 +H 0.000000 0.000000 0.184496 +H 0.000000 0.000000 -2.942031 + 3 +energy= -1.143882 +H 0.000000 0.000000 2.826265 +H 0.000000 0.000000 0.087819 +H 0.000000 0.000000 -2.914084 + 3 +energy= -1.129859 +H 0.000000 0.000000 2.893222 +H 0.000000 0.000000 -0.009496 +H 0.000000 0.000000 -2.883725 + 3 +energy= -1.118388 +H 0.000000 0.000000 2.958373 +H 0.000000 0.000000 -0.107309 +H 0.000000 0.000000 -2.851065 + 3 +energy= -1.109123 +H 0.000000 0.000000 3.020199 +H 0.000000 0.000000 -0.205511 +H 0.000000 0.000000 -2.814688 + 3 +energy= -1.101619 +H 0.000000 0.000000 3.079830 +H 0.000000 0.000000 -0.304026 +H 0.000000 0.000000 -2.775803 + 3 +energy= -1.095640 +H 0.000000 0.000000 3.136488 +H 0.000000 0.000000 -0.402834 +H 0.000000 0.000000 -2.733653 + 3 +energy= -1.091071 +H 0.000000 0.000000 3.189497 +H 0.000000 0.000000 -0.502313 +H 0.000000 0.000000 -2.687184 + 3 +energy= -1.088233 +H 0.000000 0.000000 3.236209 +H 0.000000 0.000000 -0.603713 +H 0.000000 0.000000 -2.632496 + 3 +energy= -1.284214 +H 0.000000 0.000000 3.238054 +H 0.000000 0.000000 -0.695703 +H 0.000000 0.000000 -2.542350 + 3 +energy= -1.344306 +H 0.000000 0.000000 3.236750 +H 0.000000 0.000000 -0.811263 +H 0.000000 0.000000 -2.425487 + 3 +energy= -1.400805 +H 0.000000 0.000000 3.232493 +H 0.000000 0.000000 -0.904571 +H 0.000000 0.000000 -2.327922 + 3 +energy= -1.458594 +H 0.000000 0.000000 3.226590 +H 0.000000 0.000000 -0.992819 +H 0.000000 0.000000 -2.233771 + 3 +energy= -1.518326 +H 0.000000 0.000000 3.222760 +H 0.000000 0.000000 -1.086528 +H 0.000000 0.000000 -2.136232 + 3 +energy= -1.572212 +H 0.000000 0.000000 3.224060 +H 0.000000 0.000000 -1.195520 +H 0.000000 0.000000 -2.028540 + 3 +energy= -1.584084 +H 0.000000 0.000000 3.365333 +H 0.000000 0.000000 -1.327519 +H 0.000000 0.000000 -2.037814 + 3 +energy= -1.584081 +H 0.000000 0.000000 3.531002 +H 0.000000 0.000000 -1.410672 +H 0.000000 0.000000 -2.120330 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 14 -1.377284 -1.143882 -1.584085 -1.088233 0.03215 0.00743 0.01018 0.04217 19.6 + + + it,converged= 14 F + neb: iteration # 15 + neb: using fixed point + neb: ||,= 6.7026438737127034E-002 0.25742761016854987 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840869952 2.93D-05 2.79D-05 19.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086995242 + One-electron energy = -3.408518166727 + Two-electron energy = 0.880240666544 + Nuclear repulsion energy = 0.944190504941 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7016 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905813D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545768 1 H s 2 0.545768 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.957136D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.015768D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.247325 1 H s 2 -1.247325 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.493960036116 0.000000000000 0.000000000000 + 0.000000000000 68.493960036116 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.686233 0.000000 + + 2 2 0 0 -2.019652 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019652 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726107 -45.355238 67.962156 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.015272 0.000000 0.000000 -0.000924 + 2 H 0.000000 0.000000 2.670962 0.000000 0.000000 0.000924 + 3 H 0.000000 0.000000 -6.686233 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840869952424934 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 19.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 19.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840869947 1.99D-05 1.82D-05 19.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086994708 + One-electron energy = -3.430214211336 + Two-electron energy = 0.891063031584 + Nuclear repulsion energy = 0.955064185044 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7016 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.905820D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545768 1 H s 2 0.545768 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962132D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.015789D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.247327 1 H s 2 -1.247327 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.775255720385 0.000000000000 0.000000000000 + 0.000000000000 61.775255720385 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.345183 0.000000 + + 2 2 0 0 -2.019652 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019652 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726105 -40.910879 61.295618 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.844745 0.000000 0.000000 -0.000926 + 2 H 0.000000 0.000000 2.500439 0.000000 0.000000 0.000926 + 3 H 0.000000 0.000000 -6.345184 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840869947080258 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5832334789 3.02D-05 3.02D-05 20.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583233478882 + One-electron energy = -3.419558051338 + Two-electron energy = 0.898539184996 + Nuclear repulsion energy = 0.937785387460 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5777 + 2 -0.0797 + 3 0.6691 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.777294D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.549058 1 H s 2 0.549058 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.971832D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.690883D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.210133 1 H s 2 -1.210134 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.924168527843 0.000000000000 0.000000000000 + 0.000000000000 54.924168527843 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 5.972972 0.000000 + + 2 2 0 0 -2.023354 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.023354 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.709643 -36.325972 54.497724 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.687572 0.000000 0.000000 0.029494 + 2 H 0.000000 0.000000 2.285406 0.000000 0.000000 -0.029494 + 3 H 0.000000 0.000000 -5.972977 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5832334788816120 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5391706503 1.77D-04 1.59D-04 20.0 + 2 -1.5391706351 1.60D-06 1.44D-06 20.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.539170635086 + One-electron energy = -3.172259511655 + Two-electron energy = 0.860546292435 + Nuclear repulsion energy = 0.772542584133 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4919 + 2 -0.0800 + 3 0.4732 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.919453D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.575357 1 H s 2 0.575357 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997467D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.731514D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.010575 1 H s 2 -1.010577 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.370276985292 0.000000000000 0.000000000000 + 0.000000000000 53.370276985292 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 5.845386 0.000000 + + 2 2 0 0 -2.047016 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.047016 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.584194 -34.818258 52.955897 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.845401 0.000000 0.000000 0.143667 + 2 H 0.000000 0.000000 2.000005 0.000000 0.000000 -0.143667 + 3 H 0.000000 0.000000 -5.845406 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5391706350862209 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4779332353 1.33D-04 1.13D-04 20.0 + 2 -1.4779332114 9.94D-07 8.40D-07 20.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.477933211446 + One-electron energy = -2.988649072175 + Two-electron energy = 0.828834772256 + Nuclear repulsion energy = 0.681881088473 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4318 + 2 -0.0802 + 3 0.3539 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.317604D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.598259 1 H s 2 0.598259 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015852D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.538612D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.910583 1 H s 2 -0.910587 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.426937094974 0.000000000000 0.000000000000 + 0.000000000000 53.426937094974 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000013 5.803652 -0.000000 + + 2 2 0 0 -2.058654 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058654 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.489546 -34.332338 53.012117 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.017150 0.000000 0.000000 0.168116 + 2 H 0.000000 0.000000 1.786545 0.000000 0.000000 -0.168116 + 3 H 0.000000 0.000000 -5.803695 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4779332114464454 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4188545177 1.67D-04 1.35D-04 20.1 + 2 -1.4188544947 8.78D-07 6.86D-07 20.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.418854494746 + One-electron energy = -2.847079084380 + Two-electron energy = 0.804506591167 + Nuclear repulsion energy = 0.623717998467 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3852 + 2 -0.0803 + 3 0.2719 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.852422D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.617776 1 H s 2 0.617777 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.028397D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.719101D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.851316 1 H s 2 -0.851324 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.734277120038 0.000000000000 0.000000000000 + 0.000000000000 53.734277120038 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.772681 -0.000000 + + 2 2 0 0 -2.061199 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061199 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.425543 -33.974265 53.317071 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.176695 0.000000 0.000000 0.166865 + 2 H 0.000000 0.000000 1.596073 0.000000 0.000000 -0.166865 + 3 H 0.000000 0.000000 -5.772767 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4188544947462594 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3644779534 2.03D-04 1.58D-04 20.1 + 2 -1.3644779722 7.35D-07 4.72D-07 20.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.364477972232 + One-electron energy = -2.731917025348 + Two-electron energy = 0.785698846642 + Nuclear repulsion energy = 0.581740206475 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3464 + 2 -0.0804 + 3 0.2109 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.464329D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.634724 1 H s 2 0.634725 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036082D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.108831D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.811671 1 H s 2 -0.811686 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.166991061435 0.000000000000 0.000000000000 + 0.000000000000 54.166991061435 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.743854 -0.000000 + + 2 2 0 0 -2.057242 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057242 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.388000 -33.643138 53.746425 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.330736 0.000000 0.000000 0.154797 + 2 H 0.000000 0.000000 1.413284 0.000000 0.000000 -0.154796 + 3 H 0.000000 0.000000 -5.744021 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3644779722318847 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3160450254 2.43D-04 1.83D-04 20.1 + 2 -1.3160450547 7.52D-07 7.22D-07 20.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.316045054720 + One-electron energy = -2.637423768106 + Two-electron energy = 0.771466352921 + Nuclear repulsion energy = 0.549912360465 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3134 + 2 -0.0804 + 3 0.1642 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.134069D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.649293 1 H s 2 0.649296 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039309D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999987 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.641810D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.783720 1 H s 2 -0.783747 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.687767702500 0.000000000000 0.000000000000 + 0.000000000000 54.687767702500 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.714563 0.000000 + + 2 2 0 0 -2.048772 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048772 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375019 -33.309104 54.263158 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.481236 0.000000 0.000000 0.138133 + 2 H 0.000000 0.000000 1.233641 0.000000 0.000000 -0.138130 + 3 H 0.000000 0.000000 -5.714877 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3160450547203428 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2739832580 2.88D-04 2.11D-04 20.2 + 2 -1.2739832573 3.60D-06 3.60D-06 20.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.273983257348 + One-electron energy = -2.560245058360 + Two-electron energy = 0.761053543919 + Nuclear repulsion energy = 0.525208257093 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2852 + 2 -0.0804 + 3 0.1280 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.852422D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.661605 1 H s 2 0.661610 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038485D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.279553D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.763458 1 H s 2 -0.763507 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.275395926589 0.000000000000 0.000000000000 + 0.000000000000 55.275395926589 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000064 5.683449 -0.000000 + + 2 2 0 0 -2.037590 -0.649512 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.037590 -0.649512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.384183 -32.957385 54.846224 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.628625 0.000000 0.000000 0.120142 + 2 H 0.000000 0.000000 1.055404 0.000000 0.000000 -0.120137 + 3 H 0.000000 0.000000 -5.684029 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2739832573480323 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2381279099 3.36D-04 2.40D-04 20.2 + 2 -1.2381279253 4.92D-06 4.89D-06 20.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.238127925333 + One-electron energy = -2.497774743308 + Two-electron energy = 0.753811140889 + Nuclear repulsion energy = 0.505835677086 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2613 + 2 -0.0803 + 3 0.0996 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.612853D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671820 1 H s 2 0.671830 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034037D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999960 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.957966D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.748527 1 H s 2 -0.748612 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.914396207250 0.000000000000 0.000000000000 + 0.000000000000 55.914396207250 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.649518 -0.000000 + + 2 2 0 0 -2.025204 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025204 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.412000 -32.578086 55.480263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.772956 0.000000 0.000000 0.102646 + 2 H 0.000000 0.000000 0.877615 0.000000 0.000000 -0.102636 + 3 H 0.000000 0.000000 -5.650571 0.000000 0.000000 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2381279253333584 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2079568665 3.85D-04 2.74D-04 20.3 + 2 -1.2079569030 9.49D-06 9.44D-06 20.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.207956902951 + One-electron energy = -2.447817752228 + Two-electron energy = 0.749212479578 + Nuclear repulsion energy = 0.490648369699 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2410 + 2 -0.0803 + 3 0.0772 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.409673D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680135 1 H s 2 0.680153 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026413D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999931 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.715766D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737422 1 H s 2 -0.737569 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.592721407894 0.000000000000 0.000000000000 + 0.000000000000 56.592721407894 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000086 5.611895 -0.000000 + + 2 2 0 0 -2.012761 -0.649483 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.012761 -0.649483 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.454349 -32.163695 56.153322 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.914202 0.000000 0.000000 0.086642 + 2 H 0.000000 0.000000 0.699578 0.000000 0.000000 -0.086625 + 3 H 0.000000 0.000000 -5.613780 0.000000 0.000000 -0.000017 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2079569029511905 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1827852550 4.34D-04 3.14D-04 20.3 + 2 -1.1827853169 7.29D-07 5.46D-07 20.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.182785316935 + One-electron energy = -2.408526706795 + Two-electron energy = 0.746852617284 + Nuclear repulsion energy = 0.478888772576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2238 + 2 -0.0802 + 3 0.0593 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.237758D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686761 1 H s 2 0.686805 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.015821D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999880 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.929151D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729128 1 H s 2 -0.729373 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.301379538418 0.000000000000 0.000000000000 + 0.000000000000 57.301379538418 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.569753 -0.000000 + + 2 2 0 0 -2.001053 -0.649450 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001053 -0.649450 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.506298 -31.708805 56.856478 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.052318 0.000000 0.000000 0.072557 + 2 H 0.000000 0.000000 0.520774 0.000000 0.000000 -0.072527 + 3 H 0.000000 0.000000 -5.573092 0.000000 0.000000 -0.000030 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1827853169352331 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1619050596 4.82D-04 3.51D-04 20.3 + 2 -1.1619051507 9.14D-07 6.99D-07 20.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.161905150742 + One-electron energy = -2.378385962471 + Two-electron energy = 0.746430242513 + Nuclear repulsion energy = 0.470050569215 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2093 + 2 -0.0800 + 3 0.0449 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.092662D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691922 1 H s 2 0.692000 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.002391D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999793 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.494836D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.722914 1 H s 2 -0.723335 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.034344825964 0.000000000000 0.000000000000 + 0.000000000000 58.034344825964 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000044 5.522251 -0.000000 + + 2 2 0 0 -1.990574 -0.649396 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.990574 -0.649396 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.563798 -31.210334 57.583752 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.187254 0.000000 0.000000 0.060439 + 2 H 0.000000 0.000000 0.340852 0.000000 0.000000 -0.060387 + 3 H 0.000000 0.000000 -5.528107 0.000000 0.000000 -0.000052 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1619051507423022 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1446618527 5.28D-04 3.87D-04 20.4 + 2 -1.1446619761 1.09D-06 8.56D-07 20.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.144661976084 + One-electron energy = -2.356200677293 + Two-electron energy = 0.747740716251 + Nuclear repulsion energy = 0.463797984958 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1971 + 2 -0.0799 + 3 0.0334 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.970694D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695823 1 H s 2 0.695961 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.985609D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999645 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.337083D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718237 1 H s 2 -0.718955 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.788240539126 0.000000000000 0.000000000000 + 0.000000000000 58.788240539126 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000171 5.468398 -0.000000 + + 2 2 0 0 -1.981575 -0.649305 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.981575 -0.649305 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.622749 -30.667601 58.331794 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.318964 0.000000 0.000000 0.050140 + 2 H 0.000000 0.000000 0.159625 0.000000 0.000000 -0.050053 + 3 H 0.000000 0.000000 -5.478589 0.000000 0.000000 -0.000087 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1446619760844663 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1304816709 5.70D-04 4.19D-04 20.4 + 2 -1.1304818250 1.09D-06 8.51D-07 20.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.130481825001 + One-electron energy = -2.341067720235 + Two-electron energy = 0.750669021062 + Nuclear repulsion energy = 0.459916874171 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1869 + 2 -0.0796 + 3 0.0240 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.868908D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698644 1 H s 2 0.698883 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964290D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999394 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.401385D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714661 1 H s 2 -0.715883 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.562116458714 0.000000000000 0.000000000000 + 0.000000000000 59.562116458714 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000369 5.406850 -0.000000 + + 2 2 0 0 -1.974141 -0.649158 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974141 -0.649158 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.680213 -30.082632 59.099662 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.447413 0.000000 0.000000 0.041464 + 2 H 0.000000 0.000000 -0.022948 0.000000 0.000000 -0.041316 + 3 H 0.000000 0.000000 -5.424465 0.000000 0.000000 -0.000148 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1304818250014526 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1188811725 6.09D-04 4.46D-04 20.5 + 2 -1.1188813625 1.49D-06 1.21D-06 20.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.118881362451 + One-electron energy = -2.332356852567 + Two-electron energy = 0.755186927616 + Nuclear repulsion energy = 0.458288562499 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1785 + 2 -0.0794 + 3 0.0165 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.785149D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700516 1 H s 2 0.700928 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.936350D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998967 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.650999D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711812 1 H s 2 -0.713886 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.355470950496 0.000000000000 0.000000000000 + 0.000000000000 60.355470950496 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000625 5.335561 -0.000000 + + 2 2 0 0 -1.968250 -0.648924 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968250 -0.648924 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.734420 -29.460863 59.886856 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.572426 0.000000 0.000000 0.034227 + 2 H 0.000000 0.000000 -0.206586 0.000000 0.000000 -0.033976 + 3 H 0.000000 0.000000 -5.365841 0.000000 0.000000 -0.000252 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1188813624512977 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1095294093 6.70D-04 4.88D-04 20.5 + 2 -1.1095296616 2.12D-06 1.77D-06 20.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.109529661631 + One-electron energy = -2.330313417866 + Two-electron energy = 0.761615315379 + Nuclear repulsion energy = 0.459168440856 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1719 + 2 -0.0790 + 3 0.0107 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.718752D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701477 1 H s 2 0.702192 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.898406D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998223 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.071271D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.709333 1 H s 2 -0.712869 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.090998267803 0.000000000000 0.000000000000 + 0.000000000000 61.090998267803 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000850 5.247067 -0.000000 + + 2 2 0 0 -1.963878 -0.648555 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963878 -0.648555 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.784612 -28.772985 60.616673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.690460 0.000000 0.000000 0.028317 + 2 H 0.000000 0.000000 -0.391184 0.000000 0.000000 -0.027879 + 3 H 0.000000 0.000000 -5.299275 0.000000 0.000000 -0.000438 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1095296616306096 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1019589899 7.40D-04 5.34D-04 20.5 + 2 -1.1019594424 3.01D-06 2.59D-06 20.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.101959442353 + One-electron energy = -2.334307826414 + Two-electron energy = 0.769983599784 + Nuclear repulsion energy = 0.462364784277 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1668 + 2 -0.0785 + 3 0.0065 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.668455D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701487 1 H s 2 0.702744 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.845822D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996914 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.492600D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712816 2 H s 1 0.706783 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.830276231748 0.000000000000 0.000000000000 + 0.000000000000 61.830276231748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000807 5.137484 -0.000000 + + 2 2 0 0 -1.960894 -0.647993 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960894 -0.647993 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.832300 -28.063657 61.350211 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.804199 0.000000 0.000000 0.023497 + 2 H 0.000000 0.000000 -0.576468 0.000000 0.000000 -0.022707 + 3 H 0.000000 0.000000 -5.227731 0.000000 0.000000 -0.000790 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1019594423528476 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0959433013 8.57D-04 6.12D-04 20.6 + 2 -1.0959439635 4.29D-06 3.88D-06 20.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.095943963536 + One-electron energy = -2.345002235538 + Two-electron energy = 0.780858486731 + Nuclear repulsion energy = 0.468199785270 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1636 + 2 -0.0777 + 3 0.0041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.636136D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700233 1 H s 2 0.702511 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.773043D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994505 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.092921D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713941 2 H s 1 0.703543 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.529040853451 0.000000000000 0.000000000000 + 0.000000000000 62.529040853451 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000103 4.990868 -0.000000 + + 2 2 0 0 -1.959350 -0.647155 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959350 -0.647155 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879750 -27.336315 62.043550 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.911667 0.000000 0.000000 0.019617 + 2 H 0.000000 0.000000 -0.762453 0.000000 0.000000 -0.018120 + 3 H 0.000000 0.000000 -5.149214 0.000000 0.000000 -0.001497 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0959439635361270 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0913697449 1.09D-03 7.69D-04 20.6 + 2 -1.0913709783 6.08D-06 6.05D-06 20.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091370978309 + One-electron energy = -2.363828924558 + Two-electron energy = 0.795281792230 + Nuclear repulsion energy = 0.477176154019 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1628 + 2 -0.0768 + 3 0.0043 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.627825D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701209 2 H s 1 0.696795 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.675600D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989653 3 H s 1 -0.163595 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.275482D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.716806 2 H s 1 0.698375 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.149376425494 0.000000000000 0.000000000000 + 0.000000000000 63.149376425494 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003266 4.772489 0.000000 + + 2 2 0 0 -1.959573 -0.645938 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959573 -0.645938 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930406 -26.622841 62.659069 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.011471 0.000000 0.000000 0.016495 + 2 H 0.000000 0.000000 -0.949964 0.000000 0.000000 -0.013414 + 3 H 0.000000 0.000000 -5.061507 0.000000 0.000000 -0.003081 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0913709783088097 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0886157170 1.61D-03 1.15D-03 20.6 + 2 -1.0886195330 2.24D-05 1.78D-05 20.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.088619533024 + One-electron energy = -2.395755797675 + Two-electron energy = 0.816417353219 + Nuclear repulsion energy = 0.490718911431 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1667 + 2 -0.0756 + 3 0.0098 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.667010D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697816 2 H s 1 0.687533 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.560595D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.977243 3 H s 1 -0.234554 1 H s + + Vector 3 Occ=0.000000D+00 E= 9.786916D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723067 2 H s 1 0.687234 1 H s + 3 0.204209 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.538935452170 0.000000000000 0.000000000000 + 0.000000000000 63.538935452170 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.012050 4.359740 0.000000 + + 2 2 0 0 -1.963158 -0.644243 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963158 -0.644243 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983949 -26.017734 63.045604 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.097388 0.000000 0.000000 0.013942 + 2 H 0.000000 0.000000 -1.141025 0.000000 0.000000 -0.006360 + 3 H 0.000000 0.000000 -4.956362 0.000000 0.000000 -0.007582 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0886195330242743 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2859871526 3.98D-05 3.94D-05 20.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.285987152626 + One-electron energy = -2.546155300520 + Two-electron energy = 0.746092567057 + Nuclear repulsion energy = 0.514075580837 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2932 + 2 -0.0802 + 3 0.1379 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.932499D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.658133 2 H s 3 0.658135 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017440D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.379181D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.768941 2 H s 3 -0.768930 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.528836225897 0.000000000000 0.000000000000 + 0.000000000000 62.528836225897 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.110187 0.000000 + + 2 2 0 0 -2.041136 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041136 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379402 -37.985290 62.043347 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.110308 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317405 0.000000 0.000000 0.125575 + 3 H 0.000000 0.000000 -4.792903 0.000000 0.000000 -0.125577 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2859871526260767 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3424959985 7.60D-05 5.99D-05 20.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.342495998493 + One-electron energy = -2.655866380966 + Two-electron energy = 0.762873836800 + Nuclear repulsion energy = 0.550496545672 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3313 + 2 -0.0802 + 3 0.1889 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.313207D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641394 2 H s 3 0.641393 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017790D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.889211D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798292 2 H s 3 -0.798288 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.403974357819 0.000000000000 0.000000000000 + 0.000000000000 61.403974357819 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.122969 0.000000 + + 2 2 0 0 -2.053972 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053972 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379457 -38.140960 60.927219 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.123031 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.530183 0.000000 0.000000 0.147828 + 3 H 0.000000 0.000000 -4.592848 0.000000 0.000000 -0.147829 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3424959984932472 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4005386326 1.10D-04 7.78D-05 20.7 + 2 -1.4005386377 5.16D-07 3.30D-07 20.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400538637740 + One-electron energy = -2.777983392070 + Two-electron energy = 0.783395756741 + Nuclear repulsion energy = 0.594048997589 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3719 + 2 -0.0801 + 3 0.2501 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.718761D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623570 2 H s 3 0.623569 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013855D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.501250D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836757 2 H s 3 -0.836754 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.348560868847 0.000000000000 0.000000000000 + 0.000000000000 60.348560868847 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.124143 0.000000 + + 2 2 0 0 -2.060520 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060520 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410539 -38.154993 59.880000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.124174 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.716403 0.000000 0.000000 0.163733 + 3 H 0.000000 0.000000 -4.407772 0.000000 0.000000 -0.163734 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4005386377398301 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4593126273 4.11D-05 3.13D-05 20.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.459312627270 + One-electron energy = -2.916318836840 + Two-electron energy = 0.808107981893 + Nuclear repulsion energy = 0.648898227677 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4164 + 2 -0.0801 + 3 0.3257 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.163690D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604582 2 H s 3 0.604582 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006306D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.257049D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.889402 2 H s 3 -0.889400 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.267468975977 0.000000000000 0.000000000000 + 0.000000000000 59.267468975977 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.113768 0.000000 + + 2 2 0 0 -2.060262 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060262 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.466859 -38.027883 58.807302 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.113787 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.886484 0.000000 0.000000 0.169466 + 3 H 0.000000 0.000000 -4.227303 0.000000 0.000000 -0.169467 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4593126272696262 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5197235712 4.71D-05 3.87D-05 20.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.519723571178 + One-electron energy = -3.086154828869 + Two-electron energy = 0.838946105962 + Nuclear repulsion energy = 0.727485151729 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4705 + 2 -0.0799 + 3 0.4290 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.705090D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.583136 2 H s 3 0.583136 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.994233D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.290301D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.971636 2 H s 3 -0.971635 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.250907361744 0.000000000000 0.000000000000 + 0.000000000000 58.250907361744 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.101840 0.000000 + + 2 2 0 0 -2.051950 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051950 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.550160 -37.882078 57.798633 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.101850 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.063562 0.000000 0.000000 0.156166 + 3 H 0.000000 0.000000 -4.038288 0.000000 0.000000 -0.156166 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5197235711775066 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5738260426 4.54D-05 4.46D-05 20.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.573826042644 + One-electron energy = -3.315663940356 + Two-electron energy = 0.878838819230 + Nuclear repulsion energy = 0.862999078482 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5455 + 2 -0.0798 + 3 0.5914 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.454597D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.558040 2 H s 3 0.558040 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.976424D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.913952D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.125958 2 H s 3 -1.125957 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.328055887079 0.000000000000 0.000000000000 + 0.000000000000 57.328055887079 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.092169 0.000000 + + 2 2 0 0 -2.032620 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032620 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.665390 -37.764099 56.882947 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092174 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.267926 0.000000 0.000000 0.087817 + 3 H 0.000000 0.000000 -3.824248 0.000000 0.000000 -0.087817 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5738260426442554 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840857109 6.29D-06 5.92D-06 20.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085710929 + One-electron energy = -3.429751248948 + Two-electron energy = 0.890597023442 + Nuclear repulsion energy = 0.955068514576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5908 + 2 -0.0796 + 3 0.7022 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.908181D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545709 2 H s 3 0.545709 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961814D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.021845D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.248032 2 H s 3 -1.248032 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.102273185360 0.000000000000 0.000000000000 + 0.000000000000 62.102273185360 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.362279 0.000000 + + 2 2 0 0 -2.019584 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019584 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726401 -41.128135 61.620096 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.362281 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.509510 0.000000 0.000000 -0.001530 + 3 H 0.000000 0.000000 -3.852771 0.000000 0.000000 0.001530 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840857109288899 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 20.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 20.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840859902 3.39D-05 2.68D-05 20.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085990195 + One-electron energy = -3.408847518509 + Two-electron energy = 0.880212102052 + Nuclear repulsion energy = 0.944549426261 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5908 + 2 -0.0796 + 3 0.7021 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907749D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545720 2 H s 3 0.545720 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.957056D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.020735D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247903 2 H s 3 -1.247903 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.569650145423 0.000000000000 0.000000000000 + 0.000000000000 68.569650145423 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.690033 -0.000000 + + 2 2 0 0 -2.019596 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019596 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726349 -45.406074 68.037259 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.690034 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.673291 0.000000 0.000000 -0.001419 + 3 H 0.000000 0.000000 -4.016743 0.000000 0.000000 0.001419 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840859901953761 + neb: sum0a,sum0b,sum0,sum0_old= 1.5412491980272126E-002 1.3041128846052092E-002 1.3041128846052092E-002 1.5412491980272126E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 45 2.8955958135521799E-002 + + neb: Path Energy # 15 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840869952424934 + neb: 3 -1.5840869947080258 + neb: 4 -1.5832334788816120 + neb: 5 -1.5391706350862209 + neb: 6 -1.4779332114464454 + neb: 7 -1.4188544947462594 + neb: 8 -1.3644779722318847 + neb: 9 -1.3160450547203428 + neb: 10 -1.2739832573480323 + neb: 11 -1.2381279253333584 + neb: 12 -1.2079569029511905 + neb: 13 -1.1827853169352331 + neb: 14 -1.1619051507423022 + neb: 15 -1.1446619760844663 + neb: 16 -1.1304818250014526 + neb: 17 -1.1188813624512977 + neb: 18 -1.1095296616306096 + neb: 19 -1.1019594423528476 + neb: 20 -1.0959439635361270 + neb: 21 -1.0913709783088097 + neb: 22 -1.0886195330242743 + neb: 23 -1.2859871526260767 + neb: 24 -1.3424959984932472 + neb: 25 -1.4005386377398301 + neb: 26 -1.4593126272696262 + neb: 27 -1.5197235711775066 + neb: 28 -1.5738260426442554 + neb: 29 -1.5840857109288899 + neb: 30 -1.5840859901953761 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.124789 +H 0.000000 0.000000 1.413411 +H 0.000000 0.000000 -3.538201 + 3 +energy= -1.584087 +H 0.000000 0.000000 2.034551 +H 0.000000 0.000000 1.323175 +H 0.000000 0.000000 -3.357725 + 3 +energy= -1.583233 +H 0.000000 0.000000 1.951378 +H 0.000000 0.000000 1.209384 +H 0.000000 0.000000 -3.160762 + 3 +energy= -1.539171 +H 0.000000 0.000000 2.034898 +H 0.000000 0.000000 1.058356 +H 0.000000 0.000000 -3.093254 + 3 +energy= -1.477933 +H 0.000000 0.000000 2.125784 +H 0.000000 0.000000 0.945398 +H 0.000000 0.000000 -3.071182 + 3 +energy= -1.418854 +H 0.000000 0.000000 2.210211 +H 0.000000 0.000000 0.844605 +H 0.000000 0.000000 -3.054816 + 3 +energy= -1.364478 +H 0.000000 0.000000 2.291726 +H 0.000000 0.000000 0.747878 +H 0.000000 0.000000 -3.039604 + 3 +energy= -1.316045 +H 0.000000 0.000000 2.371367 +H 0.000000 0.000000 0.652814 +H 0.000000 0.000000 -3.024181 + 3 +energy= -1.273983 +H 0.000000 0.000000 2.449362 +H 0.000000 0.000000 0.558495 +H 0.000000 0.000000 -3.007857 + 3 +energy= -1.238128 +H 0.000000 0.000000 2.525738 +H 0.000000 0.000000 0.464414 +H 0.000000 0.000000 -2.990152 + 3 +energy= -1.207957 +H 0.000000 0.000000 2.600483 +H 0.000000 0.000000 0.370201 +H 0.000000 0.000000 -2.970683 + 3 +energy= -1.182785 +H 0.000000 0.000000 2.673571 +H 0.000000 0.000000 0.275581 +H 0.000000 0.000000 -2.949152 + 3 +energy= -1.161905 +H 0.000000 0.000000 2.744976 +H 0.000000 0.000000 0.180371 +H 0.000000 0.000000 -2.925347 + 3 +energy= -1.144662 +H 0.000000 0.000000 2.814673 +H 0.000000 0.000000 0.084470 +H 0.000000 0.000000 -2.899143 + 3 +energy= -1.130482 +H 0.000000 0.000000 2.882646 +H 0.000000 0.000000 -0.012144 +H 0.000000 0.000000 -2.870502 + 3 +energy= -1.118881 +H 0.000000 0.000000 2.948800 +H 0.000000 0.000000 -0.109320 +H 0.000000 0.000000 -2.839479 + 3 +energy= -1.109530 +H 0.000000 0.000000 3.011260 +H 0.000000 0.000000 -0.207006 +H 0.000000 0.000000 -2.804255 + 3 +energy= -1.101959 +H 0.000000 0.000000 3.071449 +H 0.000000 0.000000 -0.305054 +H 0.000000 0.000000 -2.766395 + 3 +energy= -1.095944 +H 0.000000 0.000000 3.128318 +H 0.000000 0.000000 -0.403472 +H 0.000000 0.000000 -2.724846 + 3 +energy= -1.091371 +H 0.000000 0.000000 3.181132 +H 0.000000 0.000000 -0.502699 +H 0.000000 0.000000 -2.678433 + 3 +energy= -1.088620 +H 0.000000 0.000000 3.226597 +H 0.000000 0.000000 -0.603804 +H 0.000000 0.000000 -2.622793 + 3 +energy= -1.285987 +H 0.000000 0.000000 3.233435 +H 0.000000 0.000000 -0.697141 +H 0.000000 0.000000 -2.536294 + 3 +energy= -1.342496 +H 0.000000 0.000000 3.240167 +H 0.000000 0.000000 -0.809738 +H 0.000000 0.000000 -2.430429 + 3 +energy= -1.400539 +H 0.000000 0.000000 3.240772 +H 0.000000 0.000000 -0.908281 +H 0.000000 0.000000 -2.332491 + 3 +energy= -1.459313 +H 0.000000 0.000000 3.235275 +H 0.000000 0.000000 -0.998284 +H 0.000000 0.000000 -2.236992 + 3 +energy= -1.519724 +H 0.000000 0.000000 3.228959 +H 0.000000 0.000000 -1.091990 +H 0.000000 0.000000 -2.136969 + 3 +energy= -1.573826 +H 0.000000 0.000000 3.223838 +H 0.000000 0.000000 -1.200134 +H 0.000000 0.000000 -2.023704 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.366773 +H 0.000000 0.000000 -1.327975 +H 0.000000 0.000000 -2.038798 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.540212 +H 0.000000 0.000000 -1.414644 +H 0.000000 0.000000 -2.125568 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 15 -1.380313 -1.144662 -1.584087 -1.088620 0.02896 0.00684 0.01244 0.04482 21.0 + + + it,converged= 15 F + neb: iteration # 16 + neb: using fixed point + neb: ||,= 7.2876129006175877E-002 0.25564809327036520 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877352 2.20D-05 2.12D-05 21.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735215 + One-electron energy = -3.406562631029 + Two-electron energy = 0.879602803579 + Nuclear repulsion energy = 0.942872092235 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902422D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545853 1 H s 2 0.545853 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956975D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007075D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246314 1 H s 2 -1.246314 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.824686103947 0.000000000000 0.000000000000 + 0.000000000000 68.824686103947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.702472 0.000000 + + 2 2 0 0 -2.019750 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019750 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725681 -45.572662 68.290314 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024143 0.000000 0.000000 -0.000061 + 2 H 0.000000 0.000000 2.678330 0.000000 0.000000 0.000061 + 3 H 0.000000 0.000000 -6.702473 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877352148710 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877341 2.55D-05 2.32D-05 21.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734060 + One-electron energy = -3.429473723461 + Two-electron energy = 0.891090407502 + Nuclear repulsion energy = 0.954295581899 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901835D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545867 1 H s 2 0.545867 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962304D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005575D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246139 1 H s 2 -1.246140 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.661023804830 0.000000000000 0.000000000000 + 0.000000000000 61.661023804830 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.339100 -0.000000 + + 2 2 0 0 -2.019766 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019766 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725605 -40.833732 61.182273 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842587 0.000000 0.000000 0.000088 + 2 H 0.000000 0.000000 2.496514 0.000000 0.000000 -0.000088 + 3 H 0.000000 0.000000 -6.339102 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877340595516 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877502 5.61D-05 5.60D-05 21.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087750235 + One-electron energy = -3.458211281672 + Two-electron energy = 0.905310922015 + Nuclear repulsion energy = 0.968812609422 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0797 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902950D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545839 1 H s 2 0.545839 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969676D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.008445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246472 1 H s 2 -1.246472 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.306239304716 0.000000000000 0.000000000000 + 0.000000000000 54.306239304716 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.943018 0.000000 + + 2 2 0 0 -2.019735 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019735 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725738 -35.969047 53.884592 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.644301 0.000000 0.000000 -0.000195 + 2 H 0.000000 0.000000 2.298723 0.000000 0.000000 0.000195 + 3 H 0.000000 0.000000 -5.943024 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840877502350057 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5445469343 1.10D-04 1.00D-04 21.4 + 2 -1.5445469054 1.01D-06 9.18D-07 21.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.544546905412 + One-electron energy = -3.197220396240 + Two-electron energy = 0.866448784390 + Nuclear repulsion energy = 0.786224706438 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4985 + 2 -0.0800 + 3 0.4870 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.985220D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.573064 1 H s 2 0.573064 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997728D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.870468D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.023311 1 H s 2 -1.023314 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.271828119844 0.000000000000 0.000000000000 + 0.000000000000 52.271828119844 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.786901 0.000000 + + 2 2 0 0 -2.045377 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045377 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.594543 -34.137962 51.865977 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.797137 0.000000 0.000000 0.138865 + 2 H 0.000000 0.000000 1.989786 0.000000 0.000000 -0.138865 + 3 H 0.000000 0.000000 -5.786923 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5445469054122536 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4816212775 1.56D-04 1.33D-04 21.4 + 2 -1.4816212471 1.20D-06 1.02D-06 21.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.481621247072 + One-electron energy = -3.003260270461 + Two-electron energy = 0.832975445655 + Nuclear repulsion energy = 0.688663577735 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4349 + 2 -0.0802 + 3 0.3598 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.349164D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596982 1 H s 2 0.596982 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017685D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.597579D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.915132 1 H s 2 -0.915137 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.379798253534 0.000000000000 0.000000000000 + 0.000000000000 52.379798253534 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.746489 -0.000000 + + 2 2 0 0 -2.058242 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058242 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494328 -33.672166 51.973109 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.977588 0.000000 0.000000 0.167610 + 2 H 0.000000 0.000000 1.768952 0.000000 0.000000 -0.167610 + 3 H 0.000000 0.000000 -5.746539 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4816212470717540 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4216876682 1.97D-04 1.60D-04 21.4 + 2 -1.4216876400 1.07D-06 8.38D-07 21.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.421687640003 + One-electron energy = -2.858253264396 + Two-electron energy = 0.807980020841 + Nuclear repulsion energy = 0.628585603552 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3873 + 2 -0.0803 + 3 0.2754 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.873436D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616871 1 H s 2 0.616872 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.030947D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.754085D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.853698 1 H s 2 -0.853708 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.735033285648 0.000000000000 0.000000000000 + 0.000000000000 52.735033285648 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000026 5.717672 -0.000000 + + 2 2 0 0 -2.061244 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061244 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428066 -33.342339 52.325586 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.140718 0.000000 0.000000 0.167252 + 2 H 0.000000 0.000000 1.577055 0.000000 0.000000 -0.167252 + 3 H 0.000000 0.000000 -5.717773 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4216876400027072 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3669142853 2.39D-04 1.87D-04 21.5 + 2 -1.3669143114 8.87D-07 5.51D-07 21.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.366914311371 + One-electron energy = -2.741628034830 + Two-electron energy = 0.788849543505 + Nuclear repulsion energy = 0.585864179954 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3481 + 2 -0.0804 + 3 0.2134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.481239D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633978 1 H s 2 0.633979 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039005D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.134041D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813234 1 H s 2 -0.813252 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.209253445771 0.000000000000 0.000000000000 + 0.000000000000 53.209253445771 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.691089 -0.000000 + + 2 2 0 0 -2.057546 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057546 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389190 -33.040041 52.796124 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.296516 0.000000 0.000000 0.155503 + 2 H 0.000000 0.000000 1.394766 0.000000 0.000000 -0.155502 + 3 H 0.000000 0.000000 -5.691283 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3669143113706932 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3182151168 2.86D-04 2.16D-04 21.5 + 2 -1.3182151573 1.07D-06 1.04D-06 21.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318215157267 + One-electron energy = -2.646243074608 + Two-electron energy = 0.774398963620 + Nuclear repulsion energy = 0.553628953721 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3149 + 2 -0.0804 + 3 0.1662 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.148700D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648648 1 H s 2 0.648651 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042409D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.661538D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.784854 1 H s 2 -0.784886 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.770390391866 0.000000000000 0.000000000000 + 0.000000000000 53.770390391866 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000053 5.664160 0.000000 + + 2 2 0 0 -2.049254 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049254 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375103 -32.736065 53.352904 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.448228 0.000000 0.000000 0.138978 + 2 H 0.000000 0.000000 1.216294 0.000000 0.000000 -0.138975 + 3 H 0.000000 0.000000 -5.664521 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3182151572674869 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2759180000 3.37D-04 2.47D-04 21.6 + 2 -1.2759180047 6.00D-07 5.72D-07 21.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.275918004709 + One-electron energy = -2.568363118451 + Two-electron energy = 0.763805729982 + Nuclear repulsion energy = 0.528639383760 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2865 + 2 -0.0804 + 3 0.1296 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.865360D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.661042 1 H s 2 0.661050 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041584D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.295534D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764318 1 H s 2 -0.764372 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.400369513583 0.000000000000 0.000000000000 + 0.000000000000 54.400369513583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000063 5.635605 -0.000000 + + 2 2 0 0 -2.038186 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038186 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383183 -32.416659 53.977992 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.596722 0.000000 0.000000 0.121032 + 2 H 0.000000 0.000000 1.039543 0.000000 0.000000 -0.121027 + 3 H 0.000000 0.000000 -5.636265 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2759180047093586 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2398329612 3.91D-04 2.80D-04 21.6 + 2 -1.2398329885 1.10D-06 9.06D-07 21.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.239832988513 + One-electron energy = -2.505260743177 + Two-electron energy = 0.756397085090 + Nuclear repulsion energy = 0.509030669575 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2624 + 2 -0.0804 + 3 0.1009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.624316D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671335 1 H s 2 0.671350 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036994D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.008931D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749188 1 H s 2 -0.749282 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.085396365058 0.000000000000 0.000000000000 + 0.000000000000 55.085396365058 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000070 5.604475 0.000000 + + 2 2 0 0 -2.025857 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025857 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410073 -32.072530 54.657700 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.742233 0.000000 0.000000 0.103517 + 2 H 0.000000 0.000000 0.863427 0.000000 0.000000 -0.103506 + 3 H 0.000000 0.000000 -5.605660 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2398329885131962 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2094350761 4.47D-04 3.18D-04 21.6 + 2 -1.2094351326 5.88D-06 5.79D-06 21.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209435132642 + One-electron energy = -2.454698085295 + Two-electron energy = 0.751637229342 + Nuclear repulsion energy = 0.493625723311 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2420 + 2 -0.0803 + 3 0.0782 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.419760D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679723 1 H s 2 0.679753 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029041D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999923 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.824258D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737929 1 H s 2 -0.738087 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.814109411031 0.000000000000 0.000000000000 + 0.000000000000 55.814109411031 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000050 5.569893 0.000000 + + 2 2 0 0 -2.013419 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013419 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451537 -31.696226 55.380755 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.884821 0.000000 0.000000 0.087448 + 2 H 0.000000 0.000000 0.687169 0.000000 0.000000 -0.087430 + 3 H 0.000000 0.000000 -5.571990 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2094351326417696 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1840428209 5.03D-04 3.63D-04 21.7 + 2 -1.1840429123 8.52D-07 6.41D-07 21.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184042912347 + One-electron energy = -2.414812076320 + Two-electron energy = 0.749116172389 + Nuclear repulsion energy = 0.481652991584 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2247 + 2 -0.0802 + 3 0.0602 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.246536D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686425 1 H s 2 0.686473 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018103D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999868 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.018795D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729504 1 H s 2 -0.729777 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.577387241026 0.000000000000 0.000000000000 + 0.000000000000 56.577387241026 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000041 5.530983 0.000000 + + 2 2 0 0 -2.001675 -0.649443 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001675 -0.649443 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503340 -31.281866 56.138107 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.024485 0.000000 0.000000 0.073272 + 2 H 0.000000 0.000000 0.510167 0.000000 0.000000 -0.073241 + 3 H 0.000000 0.000000 -5.534653 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1840429123473162 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1629529388 5.57D-04 4.05D-04 21.7 + 2 -1.1629530703 1.07D-06 8.25D-07 21.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.162953070329 + One-electron energy = -2.384089378075 + Two-electron energy = 0.748535025897 + Nuclear repulsion energy = 0.472601281849 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2100 + 2 -0.0800 + 3 0.0457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.100199D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691652 1 H s 2 0.691736 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004108D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999775 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.568796D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723184 1 H s 2 -0.723646 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.368413782657 0.000000000000 0.000000000000 + 0.000000000000 57.368413782657 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000026 5.486813 -0.000000 + + 2 2 0 0 -1.991129 -0.649384 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991129 -0.649384 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560707 -30.825467 56.922991 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.161182 0.000000 0.000000 0.061052 + 2 H 0.000000 0.000000 0.331993 0.000000 0.000000 -0.060998 + 3 H 0.000000 0.000000 -5.493175 0.000000 0.000000 -0.000055 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1629530703294610 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1455166091 6.08D-04 4.45D-04 21.9 + 2 -1.1455167848 1.28D-06 1.01D-06 21.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145516784777 + One-electron energy = -2.361342937499 + Two-electron energy = 0.749690521044 + Nuclear repulsion energy = 0.466135631677 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1977 + 2 -0.0799 + 3 0.0340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.977086D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695607 1 H s 2 0.695755 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986623D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999618 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.398135D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718418 1 H s 2 -0.719197 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.182532490277 0.000000000000 0.000000000000 + 0.000000000000 58.182532490277 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000151 5.436280 -0.000000 + + 2 2 0 0 -1.982049 -0.649289 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982049 -0.649289 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619816 -30.325242 57.730789 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.294836 0.000000 0.000000 0.050652 + 2 H 0.000000 0.000000 0.152390 0.000000 0.000000 -0.050560 + 3 H 0.000000 0.000000 -5.447226 0.000000 0.000000 -0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1455167847770980 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 21.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 21.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1311678196 6.56D-04 4.81D-04 21.9 + 2 -1.1311680386 1.30D-06 1.03D-06 21.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131168038550 + One-electron energy = -2.345686080628 + Two-electron energy = 0.752470701689 + Nuclear repulsion energy = 0.462047340389 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1874 + 2 -0.0796 + 3 0.0245 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.874311D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698468 1 H s 2 0.698722 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964481D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999354 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.452324D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714766 1 H s 2 -0.716076 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.016754182921 0.000000000000 0.000000000000 + 0.000000000000 59.016754182921 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000343 5.377903 -0.000000 + + 2 2 0 0 -1.974532 -0.649135 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974532 -0.649135 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677661 -29.782006 58.558534 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.425322 0.000000 0.000000 0.041881 + 2 H 0.000000 0.000000 -0.028695 0.000000 0.000000 -0.041726 + 3 H 0.000000 0.000000 -5.396628 0.000000 0.000000 -0.000155 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1311680385502618 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1194300161 7.00D-04 5.12D-04 22.0 + 2 -1.1194302855 1.76D-06 1.45D-06 22.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119430285484 + One-electron energy = -2.336509441812 + Two-electron energy = 0.756852445329 + Nuclear repulsion energy = 0.460226710999 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1790 + 2 -0.0794 + 3 0.0169 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.789781D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700364 1 H s 2 0.700798 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935628D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998908 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.694772D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711853 1 H s 2 -0.714053 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.867344756770 0.000000000000 0.000000000000 + 0.000000000000 59.867344756770 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000587 5.309457 -0.000000 + + 2 2 0 0 -1.968570 -0.648893 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968570 -0.648893 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732378 -29.199648 59.402520 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.552305 0.000000 0.000000 0.034562 + 2 H 0.000000 0.000000 -0.210964 0.000000 0.000000 -0.034298 + 3 H 0.000000 0.000000 -5.341341 0.000000 0.000000 -0.000263 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1194302854840119 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1099853616 7.71D-04 5.61D-04 22.0 + 2 -1.1099858253 2.48D-06 2.11D-06 22.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.109985825334 + One-electron energy = -2.334195248922 + Two-electron energy = 0.763214837971 + Nuclear repulsion energy = 0.460994585617 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1723 + 2 -0.0790 + 3 0.0111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.722988D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701325 1 H s 2 0.702075 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896658D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998134 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.112017D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713033 2 H s 1 0.709314 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.640954434354 0.000000000000 0.000000000000 + 0.000000000000 60.640954434354 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000784 5.222501 -0.000000 + + 2 2 0 0 -1.964153 -0.648513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964153 -0.648513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.783101 -28.540537 60.170123 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.671564 0.000000 0.000000 0.028591 + 2 H 0.000000 0.000000 -0.394453 0.000000 0.000000 -0.028133 + 3 H 0.000000 0.000000 -5.277111 0.000000 0.000000 -0.000458 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1099858253343107 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023442282 8.52D-04 6.15D-04 22.1 + 2 -1.1023448319 3.52D-06 3.09D-06 22.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102344831872 + One-electron energy = -2.337978454432 + Two-electron energy = 0.771536935792 + Nuclear repulsion energy = 0.464096686768 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672531D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701315 1 H s 2 0.702626 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.842948D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996777 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.897598D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.712998 2 H s 1 0.706694 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.413804307284 0.000000000000 0.000000000000 + 0.000000000000 61.413804307284 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000686 5.113792 -0.000000 + + 2 2 0 0 -1.961141 -0.647938 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961141 -0.647938 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831381 -27.857710 60.936972 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.786386 0.000000 0.000000 0.023718 + 2 H 0.000000 0.000000 -0.578719 0.000000 0.000000 -0.022894 + 3 H 0.000000 0.000000 -5.207667 0.000000 0.000000 -0.000824 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023448318716671 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0962911784 9.90D-04 7.05D-04 22.1 + 2 -1.0962920676 5.00D-06 4.64D-06 22.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096292067556 + One-electron energy = -2.348660405207 + Two-electron energy = 0.782450305393 + Nuclear repulsion energy = 0.469918032258 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0045 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640518D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699999 1 H s 2 0.702372 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.768951D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994274 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.547716D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714173 2 H s 1 0.703353 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.127651008584 0.000000000000 0.000000000000 + 0.000000000000 62.127651008584 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000334 4.966107 0.000000 + + 2 2 0 0 -1.959601 -0.647083 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959601 -0.647083 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879439 -27.148512 61.645277 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.894186 0.000000 0.000000 0.019800 + 2 H 0.000000 0.000000 -0.763845 0.000000 0.000000 -0.018236 + 3 H 0.000000 0.000000 -5.130340 0.000000 0.000000 -0.001564 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0962920675561554 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917169260 1.26D-03 8.90D-04 22.1 + 2 -1.0917185898 7.34D-06 7.33D-06 22.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091718589832 + One-electron energy = -2.367784775054 + Two-electron energy = 0.797067401342 + Nuclear repulsion energy = 0.478998783880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1633 + 2 -0.0767 + 3 0.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.633383D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701011 2 H s 1 0.696394 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.670305D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989192 3 H s 1 -0.166976 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.881448D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717153 2 H s 1 0.697975 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.741252081947 0.000000000000 0.000000000000 + 0.000000000000 62.741252081947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003737 4.742550 0.000000 + + 2 2 0 0 -1.959888 -0.645843 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959888 -0.645843 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930721 -26.445648 62.254114 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.993445 0.000000 0.000000 0.016649 + 2 H 0.000000 0.000000 -0.950747 0.000000 0.000000 -0.013414 + 3 H 0.000000 0.000000 -5.042698 0.000000 0.000000 -0.003235 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917185898320914 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0890709608 1.84D-03 1.32D-03 22.2 + 2 -1.0890761558 3.23D-05 2.64D-05 22.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089076155800 + One-electron energy = -2.400819163402 + Two-electron energy = 0.818849885338 + Nuclear repulsion energy = 0.492893122265 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1677 + 2 -0.0756 + 3 0.0109 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.677147D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697421 2 H s 1 0.686450 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.556144D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975837 3 H s 1 -0.240978 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.092476D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723731 2 H s 1 0.686093 1 H s + 3 0.209677 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.074931933354 0.000000000000 0.000000000000 + 0.000000000000 63.074931933354 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013090 4.307909 0.000000 + + 2 2 0 0 -1.963782 -0.644123 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963782 -0.644123 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983798 -25.850102 62.585203 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.076488 0.000000 0.000000 0.014077 + 2 H 0.000000 0.000000 -1.140925 0.000000 0.000000 -0.005972 + 3 H 0.000000 0.000000 -4.935563 0.000000 0.000000 -0.008106 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0890761557999336 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2879812000 3.30D-05 2.31D-05 22.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.287981200036 + One-electron energy = -2.551034317567 + Two-electron energy = 0.747195412458 + Nuclear repulsion energy = 0.515857705072 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2946 + 2 -0.0802 + 3 0.1396 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.945828D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657552 2 H s 3 0.657553 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018183D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.396036D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.769871 2 H s 3 -0.769860 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.222272840785 0.000000000000 0.000000000000 + 0.000000000000 62.222272840785 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.096571 0.000000 + + 2 2 0 0 -2.041699 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041699 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378778 -37.819081 61.739164 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.096693 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.318509 0.000000 0.000000 0.126455 + 3 H 0.000000 0.000000 -4.778184 0.000000 0.000000 -0.126457 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2879812000362487 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3409987558 5.63D-05 4.53D-05 22.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.340998755789 + One-electron energy = -2.652989436178 + Two-electron energy = 0.762455708722 + Nuclear repulsion energy = 0.549534971666 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3303 + 2 -0.0802 + 3 0.1875 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.302998D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641845 2 H s 3 0.641844 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017916D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.874737D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797426 2 H s 3 -0.797421 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.399955808488 0.000000000000 0.000000000000 + 0.000000000000 61.399955808488 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.121057 0.000000 + + 2 2 0 0 -2.053714 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053714 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379028 -38.117553 60.923232 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.121119 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.524154 0.000000 0.000000 0.147315 + 3 H 0.000000 0.000000 -4.596965 0.000000 0.000000 -0.147317 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3409987557894718 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4001090082 1.89D-05 1.47D-05 22.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400109008170 + One-electron energy = -2.776369373349 + Two-electron energy = 0.782899794953 + Nuclear repulsion energy = 0.593360570227 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715667D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623704 2 H s 3 0.623704 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013520D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496303D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836431 2 H s 3 -0.836429 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.520069253758 0.000000000000 0.000000000000 + 0.000000000000 60.520069253758 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.133015 0.000000 + + 2 2 0 0 -2.060496 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060496 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410214 -38.263732 60.050177 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.133046 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.719526 0.000000 0.000000 0.163647 + 3 H 0.000000 0.000000 -4.413520 0.000000 0.000000 -0.163648 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4001090081701546 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4600714272 7.92D-05 5.76D-05 22.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460071427215 + One-electron energy = -2.916943487843 + Two-electron energy = 0.807812898378 + Nuclear repulsion energy = 0.649059162249 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4170 + 2 -0.0801 + 3 0.3268 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.169804D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604328 2 H s 3 0.604328 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005512D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.268039D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890212 2 H s 3 -0.890211 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.576036237582 0.000000000000 0.000000000000 + 0.000000000000 59.576036237582 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.131008 0.000000 + + 2 2 0 0 -2.060211 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060211 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467738 -38.238979 59.113473 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131026 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897342 0.000000 0.000000 0.169447 + 3 H 0.000000 0.000000 -4.233684 0.000000 0.000000 -0.169448 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4600714272151085 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5214284406 8.20D-05 6.73D-05 22.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521428440610 + One-electron energy = -3.090419710288 + Two-electron energy = 0.839321231257 + Nuclear repulsion energy = 0.729670038421 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4723 + 2 -0.0799 + 3 0.4326 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.722711D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582480 2 H s 3 0.582480 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993267D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.325896D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.974692 2 H s 3 -0.974691 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.533614585214 0.000000000000 0.000000000000 + 0.000000000000 58.533614585214 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.118319 0.000000 + + 2 2 0 0 -2.051572 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051572 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.552964 -38.083458 58.079145 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.118329 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.077275 0.000000 0.000000 0.155309 + 3 H 0.000000 0.000000 -4.041054 0.000000 0.000000 -0.155309 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5214284406097933 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5754908915 3.53D-05 3.53D-05 22.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575490891479 + One-electron energy = -3.327229350560 + Two-electron energy = 0.880675196149 + Nuclear repulsion energy = 0.871063262932 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5494 + 2 -0.0798 + 3 0.6006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.494109D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556882 2 H s 3 0.556882 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975459D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.006268D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.135616 2 H s 3 -1.135615 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.346137189688 0.000000000000 0.000000000000 + 0.000000000000 57.346137189688 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.094810 0.000000 + + 2 2 0 0 -2.031494 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031494 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671026 -37.796283 56.900888 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.094815 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279054 0.000000 0.000000 0.081879 + 3 H 0.000000 0.000000 -3.815761 0.000000 0.000000 -0.081879 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5754908914792436 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840864264 2.85D-06 2.76D-06 22.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086426446 + One-electron energy = -3.429121104846 + Two-electron energy = 0.890399296764 + Nuclear repulsion energy = 0.954635381636 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907010D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545738 2 H s 3 0.545738 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961764D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.018841D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247683 2 H s 3 -1.247683 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.187449697622 0.000000000000 0.000000000000 + 0.000000000000 62.187449697622 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.366669 0.000000 + + 2 2 0 0 -2.019618 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019618 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726255 -41.184014 61.704611 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.366670 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.511445 0.000000 0.000000 -0.001230 + 3 H 0.000000 0.000000 -3.855225 0.000000 0.000000 0.001230 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840864264459780 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876765 3.30D-05 3.00D-05 22.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087676524 + One-electron energy = -3.406505712411 + Two-electron energy = 0.879494102941 + Nuclear repulsion energy = 0.942923932946 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903228D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545833 2 H s 3 0.545833 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956900D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009141D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246554 2 H s 3 -1.246554 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.922034425895 0.000000000000 0.000000000000 + 0.000000000000 68.922034425895 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.707298 -0.000000 + + 2 2 0 0 -2.019726 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019726 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725782 -45.637378 68.386907 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.707299 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.680922 0.000000 0.000000 -0.000266 + 3 H 0.000000 0.000000 -4.026377 0.000000 0.000000 0.000266 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876765241527 + neb: sum0a,sum0b,sum0,sum0_old= 1.3041128846052092E-002 1.1743009653620783E-002 1.1743009653620783E-002 1.3041128846052092E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 54 2.6244823757000560E-002 + + neb: Path Energy # 16 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877352148710 + neb: 3 -1.5840877340595516 + neb: 4 -1.5840877502350057 + neb: 5 -1.5445469054122536 + neb: 6 -1.4816212470717540 + neb: 7 -1.4216876400027072 + neb: 8 -1.3669143113706932 + neb: 9 -1.3182151572674869 + neb: 10 -1.2759180047093586 + neb: 11 -1.2398329885131962 + neb: 12 -1.2094351326417696 + neb: 13 -1.1840429123473162 + neb: 14 -1.1629530703294610 + neb: 15 -1.1455167847770980 + neb: 16 -1.1311680385502618 + neb: 17 -1.1194302854840119 + neb: 18 -1.1099858253343107 + neb: 19 -1.1023448318716671 + neb: 20 -1.0962920675561554 + neb: 21 -1.0917185898320914 + neb: 22 -1.0890761557999336 + neb: 23 -1.2879812000362487 + neb: 24 -1.3409987557894718 + neb: 25 -1.4001090081701546 + neb: 26 -1.4600714272151085 + neb: 27 -1.5214284406097933 + neb: 28 -1.5754908914792436 + neb: 29 -1.5840864264459780 + neb: 30 -1.5840876765241527 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129484 +H 0.000000 0.000000 1.417311 +H 0.000000 0.000000 -3.546794 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033409 +H 0.000000 0.000000 1.321098 +H 0.000000 0.000000 -3.354507 + 3 +energy= -1.584088 +H 0.000000 0.000000 1.928480 +H 0.000000 0.000000 1.216431 +H 0.000000 0.000000 -3.144912 + 3 +energy= -1.544547 +H 0.000000 0.000000 2.009358 +H 0.000000 0.000000 1.052949 +H 0.000000 0.000000 -3.062307 + 3 +energy= -1.481621 +H 0.000000 0.000000 2.104848 +H 0.000000 0.000000 0.936088 +H 0.000000 0.000000 -3.040936 + 3 +energy= -1.421688 +H 0.000000 0.000000 2.191173 +H 0.000000 0.000000 0.834541 +H 0.000000 0.000000 -3.025714 + 3 +energy= -1.366914 +H 0.000000 0.000000 2.273618 +H 0.000000 0.000000 0.738078 +H 0.000000 0.000000 -3.011696 + 3 +energy= -1.318215 +H 0.000000 0.000000 2.353900 +H 0.000000 0.000000 0.643635 +H 0.000000 0.000000 -2.997534 + 3 +energy= -1.275918 +H 0.000000 0.000000 2.432480 +H 0.000000 0.000000 0.550102 +H 0.000000 0.000000 -2.982582 + 3 +energy= -1.239833 +H 0.000000 0.000000 2.509481 +H 0.000000 0.000000 0.456906 +H 0.000000 0.000000 -2.966386 + 3 +energy= -1.209435 +H 0.000000 0.000000 2.584935 +H 0.000000 0.000000 0.363634 +H 0.000000 0.000000 -2.948569 + 3 +energy= -1.184043 +H 0.000000 0.000000 2.658842 +H 0.000000 0.000000 0.269969 +H 0.000000 0.000000 -2.928811 + 3 +energy= -1.162953 +H 0.000000 0.000000 2.731179 +H 0.000000 0.000000 0.175683 +H 0.000000 0.000000 -2.906862 + 3 +energy= -1.145517 +H 0.000000 0.000000 2.801906 +H 0.000000 0.000000 0.080641 +H 0.000000 0.000000 -2.882547 + 3 +energy= -1.131168 +H 0.000000 0.000000 2.870956 +H 0.000000 0.000000 -0.015185 +H 0.000000 0.000000 -2.855771 + 3 +energy= -1.119430 +H 0.000000 0.000000 2.938152 +H 0.000000 0.000000 -0.111637 +H 0.000000 0.000000 -2.826515 + 3 +energy= -1.109986 +H 0.000000 0.000000 3.001261 +H 0.000000 0.000000 -0.208735 +H 0.000000 0.000000 -2.792526 + 3 +energy= -1.102345 +H 0.000000 0.000000 3.062022 +H 0.000000 0.000000 -0.306245 +H 0.000000 0.000000 -2.755777 + 3 +energy= -1.096292 +H 0.000000 0.000000 3.119067 +H 0.000000 0.000000 -0.404209 +H 0.000000 0.000000 -2.714858 + 3 +energy= -1.091719 +H 0.000000 0.000000 3.171593 +H 0.000000 0.000000 -0.503114 +H 0.000000 0.000000 -2.668480 + 3 +energy= -1.089076 +H 0.000000 0.000000 3.215538 +H 0.000000 0.000000 -0.603751 +H 0.000000 0.000000 -2.611787 + 3 +energy= -1.287981 +H 0.000000 0.000000 3.226229 +H 0.000000 0.000000 -0.697725 +H 0.000000 0.000000 -2.528505 + 3 +energy= -1.340999 +H 0.000000 0.000000 3.239155 +H 0.000000 0.000000 -0.806547 +H 0.000000 0.000000 -2.432608 + 3 +energy= -1.400109 +H 0.000000 0.000000 3.245467 +H 0.000000 0.000000 -0.909934 +H 0.000000 0.000000 -2.335533 + 3 +energy= -1.460071 +H 0.000000 0.000000 3.244398 +H 0.000000 0.000000 -1.004030 +H 0.000000 0.000000 -2.240368 + 3 +energy= -1.521428 +H 0.000000 0.000000 3.237679 +H 0.000000 0.000000 -1.099246 +H 0.000000 0.000000 -2.138433 + 3 +energy= -1.575491 +H 0.000000 0.000000 3.225236 +H 0.000000 0.000000 -1.206023 +H 0.000000 0.000000 -2.019213 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.369096 +H 0.000000 0.000000 -1.328999 +H 0.000000 0.000000 -2.040096 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.549348 +H 0.000000 0.000000 -1.418682 +H 0.000000 0.000000 -2.130666 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 16 -1.383436 -1.145517 -1.584088 -1.089076 0.02624 0.00649 0.01353 0.04826 22.5 + + + it,converged= 16 F + neb: iteration # 17 + neb: using fixed point + neb: ||,= 7.2591625373532878E-002 0.23264754939320789 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840874812 1.58D-05 1.55D-05 22.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087481207 + One-electron energy = -3.405023116024 + Two-electron energy = 0.879071541668 + Nuclear repulsion energy = 0.941864093148 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5900 + 2 -0.0796 + 3 0.7001 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.900044D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545912 1 H s 2 0.545912 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956826D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.000985D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245606 1 H s 2 -1.245606 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.115138955327 0.000000000000 0.000000000000 + 0.000000000000 69.115138955327 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.716719 0.000000 + + 2 2 0 0 -2.019818 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019818 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725383 -45.763848 68.578512 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.031794 0.000000 0.000000 0.000542 + 2 H 0.000000 0.000000 2.684926 0.000000 0.000000 -0.000542 + 3 H 0.000000 0.000000 -6.716720 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840874812074215 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876033 3.10D-05 2.81D-05 22.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087603303 + One-electron energy = -3.429549022051 + Two-electron energy = 0.891248995343 + Nuclear repulsion energy = 0.954212423404 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7002 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.900619D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545898 1 H s 2 0.545898 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962429D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.002461D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245778 1 H s 2 -1.245778 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.540489874058 0.000000000000 0.000000000000 + 0.000000000000 61.540489874058 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.332770 -0.000000 + + 2 2 0 0 -2.019801 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019801 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725453 -40.753516 61.062674 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.839692 0.000000 0.000000 0.000396 + 2 H 0.000000 0.000000 2.493080 0.000000 0.000000 -0.000396 + 3 H 0.000000 0.000000 -6.332771 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840876033033606 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5833223155 7.29D-05 7.23D-05 22.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583322315550 + One-electron energy = -3.492600684178 + Two-electron energy = 0.911089791629 + Nuclear repulsion energy = 0.998188576999 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.6017 + 2 -0.0797 + 3 0.7305 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-6.017212D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.543041 1 H s 2 0.543041 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967615D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.305052D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.281482 1 H s 2 -1.281483 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.862336467336 0.000000000000 0.000000000000 + 0.000000000000 53.862336467336 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.921978 0.000000 + + 2 2 0 0 -2.016457 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.016457 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.739803 -35.719398 53.444136 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.608799 0.000000 0.000000 -0.031272 + 2 H 0.000000 0.000000 2.313185 0.000000 0.000000 0.031272 + 3 H 0.000000 0.000000 -5.921983 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5833223155495568 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5499814191 1.17D-04 1.07D-04 22.8 + 2 -1.5499813809 1.06D-06 9.74D-07 22.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.549981380860 + One-electron energy = -3.223624913820 + Two-electron energy = 0.872604670545 + Nuclear repulsion energy = 0.801038862415 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5056 + 2 -0.0800 + 3 0.5021 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.055680D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.570658 1 H s 2 0.570658 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997825D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.021235D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.037384 1 H s 2 -1.037387 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.183662923355 0.000000000000 0.000000000000 + 0.000000000000 51.183662923355 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.728522 0.000000 + + 2 2 0 0 -2.043568 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043568 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.605547 -33.465736 50.786260 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.747981 0.000000 0.000000 0.133163 + 2 H 0.000000 0.000000 1.980567 0.000000 0.000000 -0.133163 + 3 H 0.000000 0.000000 -5.728547 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5499813808597467 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4854183542 1.68D-04 1.43D-04 22.9 + 2 -1.4854183134 1.32D-06 1.13D-06 22.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.485418313448 + One-electron energy = -3.018406251445 + Two-electron energy = 0.837247470723 + Nuclear repulsion energy = 0.695740467274 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4382 + 2 -0.0802 + 3 0.3660 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.382084D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.595658 1 H s 2 0.595658 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019538D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.659527D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.919954 1 H s 2 -0.919960 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.337814339481 0.000000000000 0.000000000000 + 0.000000000000 51.337814339481 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.689114 -0.000000 + + 2 2 0 0 -2.057784 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057784 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.499354 -33.016137 50.939215 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.937558 0.000000 0.000000 0.166998 + 2 H 0.000000 0.000000 1.751616 0.000000 0.000000 -0.166998 + 3 H 0.000000 0.000000 -5.689174 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4854183134482772 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4245435063 2.13D-04 1.73D-04 22.9 + 2 -1.4245434682 1.20D-06 9.39D-07 22.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.424543468225 + One-electron energy = -2.869631735730 + Two-electron energy = 0.811528176625 + Nuclear repulsion energy = 0.633560090880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3895 + 2 -0.0803 + 3 0.2790 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.894720D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615956 1 H s 2 0.615957 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.033592D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.789723D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856137 1 H s 2 -0.856149 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.740113444502 0.000000000000 0.000000000000 + 0.000000000000 51.740113444502 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.662377 -0.000000 + + 2 2 0 0 -2.061273 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061273 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.430663 -32.713246 51.338391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.104552 0.000000 0.000000 0.167614 + 2 H 0.000000 0.000000 1.557944 0.000000 0.000000 -0.167614 + 3 H 0.000000 0.000000 -5.662496 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4245434682247664 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 22.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 22.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3693422697 2.59D-04 2.02D-04 22.9 + 2 -1.3693422387 1.01D-06 6.45D-07 23.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.369342238672 + One-electron energy = -2.751451992920 + Two-electron energy = 0.792058448722 + Nuclear repulsion energy = 0.590051305526 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3498 + 2 -0.0804 + 3 0.2159 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.498128D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633234 1 H s 2 0.633235 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042047D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.159349D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.814809 1 H s 2 -0.814830 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.255494093504 0.000000000000 0.000000000000 + 0.000000000000 52.255494093504 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.638024 -0.000000 + + 2 2 0 0 -2.057837 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057837 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390423 -32.439170 51.849770 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.262210 0.000000 0.000000 0.156193 + 2 H 0.000000 0.000000 1.376039 0.000000 0.000000 -0.156192 + 3 H 0.000000 0.000000 -5.638249 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3693422386715510 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3203701153 3.08D-04 2.33D-04 23.0 + 2 -1.3203701620 1.11D-06 1.06D-06 23.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.320370162020 + One-electron energy = -2.655151987042 + Two-electron energy = 0.777384770752 + Nuclear repulsion energy = 0.557397054270 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3163 + 2 -0.0805 + 3 0.1681 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.163242D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648006 1 H s 2 0.648009 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045632D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999983 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.681242D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.785990 1 H s 2 -0.786028 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.856625737996 0.000000000000 0.000000000000 + 0.000000000000 52.856625737996 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000063 5.613458 0.000000 + + 2 2 0 0 -2.049723 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049723 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375231 -32.164816 52.446234 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.415175 0.000000 0.000000 0.139808 + 2 H 0.000000 0.000000 1.198699 0.000000 0.000000 -0.139805 + 3 H 0.000000 0.000000 -5.613874 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3203701620199300 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2778381712 3.61D-04 2.66D-04 23.0 + 2 -1.2778381712 3.87D-06 3.86D-06 23.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.277838171186 + One-electron energy = -2.576565114702 + Two-electron energy = 0.766608821264 + Nuclear repulsion energy = 0.532118122251 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2878 + 2 -0.0804 + 3 0.1311 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.878206D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660485 1 H s 2 0.660491 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.044835D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999971 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.311470D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765175 1 H s 2 -0.765240 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.528348552166 0.000000000000 0.000000000000 + 0.000000000000 53.528348552166 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000087 5.587454 0.000000 + + 2 2 0 0 -2.038771 -0.649508 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038771 -0.649508 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382377 -31.877187 53.112741 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.564790 0.000000 0.000000 0.121910 + 2 H 0.000000 0.000000 1.023416 0.000000 0.000000 -0.121904 + 3 H 0.000000 0.000000 -5.588206 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2778381711861806 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2415264340 4.18D-04 3.00D-04 23.1 + 2 -1.2415264598 6.97D-06 6.94D-06 23.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.241526459782 + One-electron energy = -2.512831860258 + Two-electron energy = 0.759033106722 + Nuclear repulsion energy = 0.512272293754 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2636 + 2 -0.0804 + 3 0.1022 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.635701D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670856 1 H s 2 0.670868 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.040118D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999949 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.022030D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749844 1 H s 2 -0.749955 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.258435183356 0.000000000000 0.000000000000 + 0.000000000000 54.258435183356 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000109 5.559099 0.000000 + + 2 2 0 0 -2.026501 -0.649495 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026501 -0.649495 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408449 -31.567496 53.837159 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.711477 0.000000 0.000000 0.104378 + 2 H 0.000000 0.000000 0.848957 0.000000 0.000000 -0.104367 + 3 H 0.000000 0.000000 -5.560433 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2415264597821936 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2109056740 4.76D-04 3.37D-04 23.1 + 2 -1.2109057327 6.44D-07 4.74D-07 23.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.210905732715 + One-electron energy = -2.461667992835 + Two-electron energy = 0.754111899645 + Nuclear repulsion energy = 0.496650360475 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2430 + 2 -0.0803 + 3 0.0793 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.429795D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679318 1 H s 2 0.679347 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031862D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999914 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.932609D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738429 1 H s 2 -0.738611 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.036228862637 0.000000000000 0.000000000000 + 0.000000000000 55.036228862637 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000087 5.527514 0.000000 + + 2 2 0 0 -2.014071 -0.649472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014071 -0.649472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.449190 -31.228374 54.608914 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.855387 0.000000 0.000000 0.088248 + 2 H 0.000000 0.000000 0.674463 0.000000 0.000000 -0.088228 + 3 H 0.000000 0.000000 -5.529850 0.000000 0.000000 -0.000019 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2109057327151032 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1852970032 5.33D-04 3.83D-04 23.1 + 2 -1.1852971011 9.10D-07 6.86D-07 23.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.185297101130 + One-electron energy = -2.421194723989 + Two-electron energy = 0.751431479312 + Nuclear repulsion energy = 0.484466143547 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2255 + 2 -0.0802 + 3 0.0611 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.255292D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686089 1 H s 2 0.686141 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020445D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999854 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.108548D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729879 1 H s 2 -0.730184 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.852576923773 0.000000000000 0.000000000000 + 0.000000000000 55.852576923773 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000061 5.491781 0.000000 + + 2 2 0 0 -2.002294 -0.649434 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002294 -0.649434 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.500443 -30.853552 55.418924 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.996563 0.000000 0.000000 0.073984 + 2 H 0.000000 0.000000 0.499257 0.000000 0.000000 -0.073950 + 3 H 0.000000 0.000000 -5.495819 0.000000 0.000000 -0.000034 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1852971011295823 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1640013757 5.89D-04 4.27D-04 23.2 + 2 -1.1640015185 1.15D-06 8.86D-07 23.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164001518480 + One-electron energy = -2.389896789562 + Two-electron energy = 0.750692362262 + Nuclear repulsion energy = 0.475202908821 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2108 + 2 -0.0801 + 3 0.0464 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.107745D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691379 1 H s 2 0.691470 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.005855D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999754 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.643120D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723453 1 H s 2 -0.723961 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.700044924205 0.000000000000 0.000000000000 + 0.000000000000 56.700044924205 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 5.450886 -0.000000 + + 2 2 0 0 -1.991685 -0.649371 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991685 -0.649371 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557663 -30.438275 56.259812 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.134974 0.000000 0.000000 0.061665 + 2 H 0.000000 0.000000 0.322831 0.000000 0.000000 -0.061608 + 3 H 0.000000 0.000000 -5.457805 0.000000 0.000000 -0.000058 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1640015184795351 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1463753973 6.41D-04 4.68D-04 23.2 + 2 -1.1463755894 1.38D-06 1.09D-06 23.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.146375589388 + One-electron energy = -2.366595316352 + Two-electron energy = 0.751693557256 + Nuclear repulsion energy = 0.468526169708 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1984 + 2 -0.0799 + 3 0.0346 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.983518D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695387 1 H s 2 0.695545 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987632D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999588 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.459805D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718597 1 H s 2 -0.719443 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.572804065355 0.000000000000 0.000000000000 + 0.000000000000 57.572804065355 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000125 5.403617 -0.000000 + + 2 2 0 0 -1.982526 -0.649270 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982526 -0.649270 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.616912 -29.979737 57.125795 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.270519 0.000000 0.000000 0.051166 + 2 H 0.000000 0.000000 0.144869 0.000000 0.000000 -0.051068 + 3 H 0.000000 0.000000 -5.415389 0.000000 0.000000 -0.000097 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1463755893877388 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1318612701 6.91D-04 5.05D-04 23.3 + 2 -1.1318615103 1.38D-06 1.10D-06 23.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131861510257 + One-electron energy = -2.350421194154 + Two-electron energy = 0.754326588838 + Nuclear repulsion energy = 0.464233095060 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1880 + 2 -0.0796 + 3 0.0250 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.879787D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698287 1 H s 2 0.698556 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964630D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999310 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.504160D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714870 1 H s 2 -0.716276 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.465726840479 0.000000000000 0.000000000000 + 0.000000000000 58.465726840479 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000311 5.348351 -0.000000 + + 2 2 0 0 -1.974929 -0.649110 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974929 -0.649110 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.675120 -29.477515 58.011785 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.402976 0.000000 0.000000 0.042302 + 2 H 0.000000 0.000000 -0.034695 0.000000 0.000000 -0.042138 + 3 H 0.000000 0.000000 -5.368280 0.000000 0.000000 -0.000163 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1318615102568663 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1199897680 7.37D-04 5.38D-04 23.3 + 2 -1.1199901709 1.87D-06 1.55D-06 23.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119990170927 + One-electron energy = -2.340789769579 + Two-electron energy = 0.758574902036 + Nuclear repulsion energy = 0.462224696617 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1795 + 2 -0.0793 + 3 0.0174 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.794528D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700205 1 H s 2 0.700662 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934836D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998845 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.739800D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711892 1 H s 2 -0.714227 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.371404326431 0.000000000000 0.000000000000 + 0.000000000000 59.371404326431 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000541 5.282660 -0.000000 + + 2 2 0 0 -1.968899 -0.648860 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968899 -0.648860 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.730331 -28.933744 58.910430 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.531830 0.000000 0.000000 0.034903 + 2 H 0.000000 0.000000 -0.215551 0.000000 0.000000 -0.034626 + 3 H 0.000000 0.000000 -5.316279 0.000000 0.000000 -0.000276 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1199901709270303 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1104541055 8.13D-04 5.90D-04 23.3 + 2 -1.1104546220 2.65D-06 2.27D-06 23.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110454622048 + One-electron energy = -2.338216794441 + Two-electron energy = 0.764876308761 + Nuclear repulsion energy = 0.462885863632 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1727 + 2 -0.0789 + 3 0.0115 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.727369D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701165 1 H s 2 0.701951 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.894776D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998038 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.154347D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713207 2 H s 1 0.709289 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.181340737413 0.000000000000 0.000000000000 + 0.000000000000 60.181340737413 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000707 5.197136 -0.000000 + + 2 2 0 0 -1.964438 -0.648469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964438 -0.648469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.781584 -28.302808 59.714078 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.652232 0.000000 0.000000 0.028872 + 2 H 0.000000 0.000000 -0.397897 0.000000 0.000000 -0.028392 + 3 H 0.000000 0.000000 -5.254335 0.000000 0.000000 -0.000480 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1104546220484570 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1027436454 8.99D-04 6.47D-04 23.4 + 2 -1.1027443196 3.73D-06 3.31D-06 23.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102744319628 + One-electron energy = -2.341797792205 + Two-electron energy = 0.773156090603 + Nuclear repulsion energy = 0.465897381974 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1677 + 2 -0.0784 + 3 0.0073 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.676790D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701131 1 H s 2 0.702501 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.839910D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996629 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.322577D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713192 2 H s 1 0.706596 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.986414197036 0.000000000000 0.000000000000 + 0.000000000000 60.986414197036 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000549 5.089188 -0.000000 + + 2 2 0 0 -1.961400 -0.647880 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961400 -0.647880 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.830459 -27.646267 60.512901 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.768065 0.000000 0.000000 0.023947 + 2 H 0.000000 0.000000 -0.581095 0.000000 0.000000 -0.023085 + 3 H 0.000000 0.000000 -5.186970 0.000000 0.000000 -0.000862 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1027443196283302 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0966557912 1.05D-03 7.44D-04 23.4 + 2 -1.0966567911 5.24D-06 4.94D-06 23.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096656791059 + One-electron energy = -2.352487541890 + Two-electron energy = 0.784117549929 + Nuclear repulsion energy = 0.471713200903 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1645 + 2 -0.0776 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.645148D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699747 1 H s 2 0.702224 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.764662D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994024 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.030202D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714423 2 H s 1 0.703145 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.713284432722 0.000000000000 0.000000000000 + 0.000000000000 61.713284432722 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000593 4.940192 0.000000 + + 2 2 0 0 -1.959868 -0.647007 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959868 -0.647007 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879131 -26.954871 61.234127 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.876085 0.000000 0.000000 0.019992 + 2 H 0.000000 0.000000 -0.765306 0.000000 0.000000 -0.018354 + 3 H 0.000000 0.000000 -5.110779 0.000000 0.000000 -0.001638 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0966567910586993 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0920858320 1.33D-03 9.42D-04 23.4 + 2 -1.0920877124 7.83D-06 7.75D-06 23.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092087712373 + One-electron energy = -2.371939063846 + Two-electron energy = 0.798943515586 + Nuclear repulsion energy = 0.480907835887 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1639 + 2 -0.0766 + 3 0.0055 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.639324D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700799 2 H s 1 0.695959 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.664860D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988688 3 H s 1 -0.170576 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.531002D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717526 2 H s 1 0.697540 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.317803559184 0.000000000000 0.000000000000 + 0.000000000000 62.317803559184 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004257 4.710945 0.000000 + + 2 2 0 0 -1.960228 -0.645743 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960228 -0.645743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931024 -26.262789 61.833953 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.974656 0.000000 0.000000 0.016812 + 2 H 0.000000 0.000000 -0.951501 0.000000 0.000000 -0.013407 + 3 H 0.000000 0.000000 -5.023155 0.000000 0.000000 -0.003405 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0920877123729456 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0895643215 1.93D-03 1.39D-03 23.5 + 2 -1.0895703272 3.98D-05 3.31D-05 23.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089570327214 + One-electron energy = -2.406157626882 + Two-electron energy = 0.821422776272 + Nuclear repulsion energy = 0.495164523396 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1688 + 2 -0.0755 + 3 0.0122 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.688226D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696989 2 H s 1 0.685237 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.552102D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.974251 3 H s 1 -0.247957 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.216650D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724449 2 H s 1 0.684818 1 H s + 3 0.215587 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.591485114507 0.000000000000 0.000000000000 + 0.000000000000 62.591485114507 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.014202 4.251753 0.000000 + + 2 2 0 0 -1.964472 -0.644000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964472 -0.644000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983282 -25.679572 62.105510 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.054537 0.000000 0.000000 0.014222 + 2 H 0.000000 0.000000 -1.140553 0.000000 0.000000 -0.005523 + 3 H 0.000000 0.000000 -4.913984 0.000000 0.000000 -0.008699 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0895703272137314 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2900926510 5.35D-05 5.33D-05 23.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290092650981 + One-electron energy = -2.556393015553 + Two-electron energy = 0.748458457434 + Nuclear repulsion energy = 0.517841907138 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2960 + 2 -0.0802 + 3 0.1414 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.959947D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656936 2 H s 3 0.656937 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019072D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.413967D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770864 2 H s 3 -0.770852 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.857175371770 0.000000000000 0.000000000000 + 0.000000000000 61.857175371770 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.079880 0.000000 + + 2 2 0 0 -2.042287 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042287 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378173 -37.615852 61.376901 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.080002 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.318482 0.000000 0.000000 0.127381 + 3 H 0.000000 0.000000 -4.761521 0.000000 0.000000 -0.127382 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2900926509808699 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3400904878 2.30D-05 2.13D-05 23.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.340090487793 + One-electron energy = -2.651801608296 + Two-electron energy = 0.762478697830 + Nuclear repulsion energy = 0.549232422673 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3297 + 2 -0.0802 + 3 0.1866 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.296809D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642118 2 H s 3 0.642117 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018315D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.865986D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796902 2 H s 3 -0.796898 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.264686911050 0.000000000000 0.000000000000 + 0.000000000000 61.264686911050 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.112708 0.000000 + + 2 2 0 0 -2.053556 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053556 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378778 -38.015418 60.789013 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.112771 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.516894 0.000000 0.000000 0.147003 + 3 H 0.000000 0.000000 -4.595877 0.000000 0.000000 -0.147004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3400904877932969 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3998029789 2.05D-05 1.62D-05 23.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.399802978902 + One-electron energy = -2.775585175353 + Two-electron energy = 0.782728118437 + Nuclear repulsion energy = 0.593054078014 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3713 + 2 -0.0801 + 3 0.2493 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.713465D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623800 2 H s 3 0.623800 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013489D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.492783D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836200 2 H s 3 -0.836198 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.552481185665 0.000000000000 0.000000000000 + 0.000000000000 60.552481185665 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.134489 0.000000 + + 2 2 0 0 -2.060479 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060479 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409984 -38.281812 60.082337 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.134520 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.719328 0.000000 0.000000 0.163586 + 3 H 0.000000 0.000000 -4.415192 0.000000 0.000000 -0.163586 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.3998029789018742 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4607276917 1.04D-04 7.71D-05 23.6 + 2 -1.4607276958 7.22D-07 5.36D-07 23.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460727695797 + One-electron energy = -2.917794619392 + Two-electron energy = 0.807711294745 + Nuclear repulsion energy = 0.649355628851 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4175 + 2 -0.0800 + 3 0.3278 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.175101D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604108 2 H s 3 0.604108 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.004983D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.277575D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890917 2 H s 3 -0.890915 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.767773337889 0.000000000000 0.000000000000 + 0.000000000000 59.767773337889 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.141836 0.000000 + + 2 2 0 0 -2.060167 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060167 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.468503 -38.371843 59.303722 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.141852 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.904692 0.000000 0.000000 0.169429 + 3 H 0.000000 0.000000 -4.237160 0.000000 0.000000 -0.169429 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4607276957967761 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5232131457 1.17D-04 9.55D-05 23.6 + 2 -1.5232131502 1.10D-06 9.10D-07 23.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.523213150186 + One-electron energy = -3.094991183721 + Two-electron energy = 0.839746432680 + Nuclear repulsion energy = 0.732031600855 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4741 + 2 -0.0799 + 3 0.4364 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.741366D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581788 2 H s 3 0.581788 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992275D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.363709D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.977955 2 H s 3 -0.977955 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.820879631267 0.000000000000 0.000000000000 + 0.000000000000 58.820879631267 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.135057 0.000000 + + 2 2 0 0 -2.051165 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051165 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.555936 -38.288530 58.364180 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.135065 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.091406 0.000000 0.000000 0.154370 + 3 H 0.000000 0.000000 -4.043659 0.000000 0.000000 -0.154370 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5232131501860888 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5770447908 3.88D-05 3.87D-05 23.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577044790769 + One-electron energy = -3.339709992990 + Two-electron energy = 0.882898945643 + Nuclear repulsion energy = 0.879766256578 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5534 + 2 -0.0797 + 3 0.6101 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.534311D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555722 2 H s 3 0.555722 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974723D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.100974D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.145620 2 H s 3 -1.145619 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.176896648364 0.000000000000 0.000000000000 + 0.000000000000 57.176896648364 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.087270 0.000000 + + 2 2 0 0 -2.030346 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030346 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.676701 -37.704421 56.732961 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087274 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.285151 0.000000 0.000000 0.075522 + 3 H 0.000000 0.000000 -3.802123 0.000000 0.000000 -0.075522 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5770447907687710 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840867784 1.80D-06 1.36D-06 23.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086778409 + One-electron energy = -3.428542673089 + Two-electron energy = 0.890180098168 + Nuclear repulsion energy = 0.954275796512 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906314D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545755 2 H s 3 0.545755 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961686D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017055D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247475 2 H s 3 -1.247475 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.297169534564 0.000000000000 0.000000000000 + 0.000000000000 62.297169534564 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.372345 0.000000 + + 2 2 0 0 -2.019638 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019638 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726167 -41.256316 61.813479 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.372346 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.514129 0.000000 0.000000 -0.001052 + 3 H 0.000000 0.000000 -3.858217 0.000000 0.000000 0.001052 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840867784091770 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 23.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 23.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840874252 3.37D-05 3.29D-05 23.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087425246 + One-electron energy = -3.404573760652 + Two-electron energy = 0.878869248163 + Nuclear repulsion energy = 0.941617087243 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5900 + 2 -0.0796 + 3 0.7000 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.899824D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545918 2 H s 3 0.545918 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956746D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.000422D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.245541 2 H s 3 -1.245541 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.246566618432 0.000000000000 0.000000000000 + 0.000000000000 69.246566618432 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.723182 -0.000000 + + 2 2 0 0 -2.019824 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019824 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725355 -45.850698 68.708919 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.723182 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.688109 0.000000 0.000000 0.000598 + 3 H 0.000000 0.000000 -4.035073 0.000000 0.000000 -0.000598 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840874252458610 + neb: sum0a,sum0b,sum0,sum0_old= 1.1743009653620783E-002 1.2040612589927857E-002 1.2040612589927857E-002 1.1743009653620783E-002 1 F 5.0000000000000010E-002 + neb: ||,= 7.2591625373532878E-002 0.23264754939320789 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.23264754939320789 1.2040612589927857E-002 1.1743009653620783E-002 + neb: ||,= 3.4956505833172139E-003 1.1743009653620783E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877366 2.20D-05 2.12D-05 24.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736632 + One-electron energy = -3.406537932277 + Two-electron energy = 0.879596445636 + Nuclear repulsion energy = 0.942853750008 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902362D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545854 1 H s 2 0.545854 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956974D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006922D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246296 1 H s 2 -1.246296 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.827227581808 0.000000000000 0.000000000000 + 0.000000000000 68.827227581808 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.702596 0.000000 + + 2 2 0 0 -2.019751 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019751 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725674 -45.574320 68.292836 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024218 0.000000 0.000000 -0.000046 + 2 H 0.000000 0.000000 2.678378 0.000000 0.000000 0.000046 + 3 H 0.000000 0.000000 -6.702596 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877366324979 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877348 2.56D-05 2.33D-05 24.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734824 + One-electron energy = -3.429490553351 + Two-electron energy = 0.891096785669 + Nuclear repulsion energy = 0.954306032858 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901855D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545867 1 H s 2 0.545867 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962306D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005627D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246146 1 H s 2 -1.246146 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.657877399754 0.000000000000 0.000000000000 + 0.000000000000 61.657877399754 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.338937 -0.000000 + + 2 2 0 0 -2.019766 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019766 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725608 -40.831658 61.179151 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842501 0.000000 0.000000 0.000083 + 2 H 0.000000 0.000000 2.496437 0.000000 0.000000 -0.000083 + 3 H 0.000000 0.000000 -6.338938 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877348244027 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840875041 5.56D-05 5.55D-05 24.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087504098 + One-electron energy = -3.458613972172 + Two-electron energy = 0.905366665602 + Nuclear repulsion energy = 0.969159802472 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5904 + 2 -0.0797 + 3 0.7012 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.904408D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545803 1 H s 2 0.545803 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969639D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.012181D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246906 1 H s 2 -1.246907 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.309407240244 0.000000000000 0.000000000000 + 0.000000000000 54.309407240244 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.943243 0.000000 + + 2 2 0 0 -2.019693 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019693 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725920 -35.971722 53.887736 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.644091 0.000000 0.000000 -0.000566 + 2 H 0.000000 0.000000 2.299158 0.000000 0.000000 0.000566 + 3 H 0.000000 0.000000 -5.943249 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840875040981690 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5446911187 1.14D-04 1.05D-04 24.1 + 2 -1.5446910899 9.60D-07 8.91D-07 24.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.544691089902 + One-electron energy = -3.197882933586 + Two-electron energy = 0.866598671313 + Nuclear repulsion energy = 0.786593172371 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4987 + 2 -0.0800 + 3 0.4874 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.987035D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.573001 1 H s 2 0.573001 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997722D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.874325D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.023668 1 H s 2 -1.023670 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.247316944572 0.000000000000 0.000000000000 + 0.000000000000 52.247316944572 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.785608 0.000000 + + 2 2 0 0 -2.045331 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045331 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.594828 -34.123000 51.841656 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.795972 0.000000 0.000000 0.138725 + 2 H 0.000000 0.000000 1.989659 0.000000 0.000000 -0.138725 + 3 H 0.000000 0.000000 -5.785630 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5446910899018458 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4817160580 1.64D-04 1.41D-04 24.2 + 2 -1.4817160282 1.24D-06 1.06D-06 24.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.481716028233 + One-electron energy = -3.003625416708 + Two-electron energy = 0.833076191179 + Nuclear repulsion energy = 0.688833197296 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4350 + 2 -0.0802 + 3 0.3599 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.349981D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596949 1 H s 2 0.596949 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017724D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.599110D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.915251 1 H s 2 -0.915256 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.355742688989 0.000000000000 0.000000000000 + 0.000000000000 52.355742688989 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.745176 -0.000000 + + 2 2 0 0 -2.058231 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058231 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494449 -33.657086 51.949240 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.976649 0.000000 0.000000 0.167596 + 2 H 0.000000 0.000000 1.768578 0.000000 0.000000 -0.167596 + 3 H 0.000000 0.000000 -5.745227 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4817160282325244 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4217526146 2.08D-04 1.70D-04 24.2 + 2 -1.4217525880 1.20D-06 8.87D-07 24.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.421752587961 + One-electron energy = -2.858512602884 + Two-electron energy = 0.808061118955 + Nuclear repulsion energy = 0.628698895967 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3874 + 2 -0.0803 + 3 0.2755 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.873919D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616850 1 H s 2 0.616851 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031005D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.754891D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.853753 1 H s 2 -0.853763 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.711902616232 0.000000000000 0.000000000000 + 0.000000000000 52.711902616232 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.716392 -0.000000 + + 2 2 0 0 -2.061245 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061245 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428116 -33.327702 52.302635 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.139884 0.000000 0.000000 0.167261 + 2 H 0.000000 0.000000 1.576609 0.000000 0.000000 -0.167260 + 3 H 0.000000 0.000000 -5.716493 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4217525879610449 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3669670002 2.53D-04 1.98D-04 24.3 + 2 -1.3669670293 1.41D-06 1.20D-06 24.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.366967029258 + One-electron energy = -2.741847540579 + Two-electron energy = 0.788922361922 + Nuclear repulsion energy = 0.585958149400 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3482 + 2 -0.0804 + 3 0.2135 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.481606D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633961 1 H s 2 0.633964 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039069D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.134589D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813268 1 H s 2 -0.813286 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.187048945813 0.000000000000 0.000000000000 + 0.000000000000 53.187048945813 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000034 5.689855 -0.000000 + + 2 2 0 0 -2.057552 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057552 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389195 -33.026009 52.774092 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.295730 0.000000 0.000000 0.155518 + 2 H 0.000000 0.000000 1.394320 0.000000 0.000000 -0.155517 + 3 H 0.000000 0.000000 -5.690050 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3669670292576874 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3182609924 3.01D-04 2.28D-04 24.3 + 2 -1.3182610371 2.48D-06 2.47D-06 24.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318261037054 + One-electron energy = -2.646441158766 + Two-electron energy = 0.774466787487 + Nuclear repulsion energy = 0.553713334225 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3149 + 2 -0.0804 + 3 0.1662 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.149009D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648633 1 H s 2 0.648638 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042470D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.661957D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.784879 1 H s 2 -0.784909 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.749128035529 0.000000000000 0.000000000000 + 0.000000000000 53.749128035529 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.662980 0.000000 + + 2 2 0 0 -2.049264 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049264 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375057 -32.722711 53.331807 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.447473 0.000000 0.000000 0.138995 + 2 H 0.000000 0.000000 1.215869 0.000000 0.000000 -0.138993 + 3 H 0.000000 0.000000 -5.663343 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3182610370544436 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2759585118 3.53D-04 2.59D-04 24.3 + 2 -1.2759585220 6.86D-06 6.86D-06 24.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.275958521958 + One-electron energy = -2.568545692285 + Two-electron energy = 0.763869735383 + Nuclear repulsion energy = 0.528717434944 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2866 + 2 -0.0804 + 3 0.1296 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.865631D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.661029 1 H s 2 0.661040 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041633D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.295870D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764337 1 H s 2 -0.764389 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.380083659984 0.000000000000 0.000000000000 + 0.000000000000 54.380083659984 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.634483 -0.000000 + + 2 2 0 0 -2.038199 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038199 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383066 -32.404033 53.957863 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.595995 0.000000 0.000000 0.121051 + 2 H 0.000000 0.000000 1.039150 0.000000 0.000000 -0.121045 + 3 H 0.000000 0.000000 -5.635145 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2759585219584104 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2398686046 4.08D-04 2.92D-04 24.4 + 2 -1.2398686391 3.54D-07 2.63D-07 24.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.239868639092 + One-electron energy = -2.505429734269 + Two-electron energy = 0.756457335134 + Nuclear repulsion energy = 0.509103760043 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2625 + 2 -0.0804 + 3 0.1009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.624556D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671325 1 H s 2 0.671339 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037070D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.009206D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749201 1 H s 2 -0.749296 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.066134044151 0.000000000000 0.000000000000 + 0.000000000000 55.066134044151 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000074 5.603414 0.000000 + + 2 2 0 0 -2.025871 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025871 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410051 -32.060678 54.638587 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.741532 0.000000 0.000000 0.103535 + 2 H 0.000000 0.000000 0.863071 0.000000 0.000000 -0.103525 + 3 H 0.000000 0.000000 -5.604603 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2398686390920481 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2094661349 4.64D-04 3.30D-04 24.4 + 2 -1.2094662004 9.44D-06 9.38D-06 24.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209466200428 + One-electron energy = -2.454855151954 + Two-electron energy = 0.751694491595 + Nuclear repulsion energy = 0.493694459932 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2420 + 2 -0.0803 + 3 0.0783 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.419972D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679714 1 H s 2 0.679746 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029091D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999922 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.826549D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737940 1 H s 2 -0.738097 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.795930400478 0.000000000000 0.000000000000 + 0.000000000000 55.795930400478 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000039 5.568897 0.000000 + + 2 2 0 0 -2.013433 -0.649478 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013433 -0.649478 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451417 -31.685193 55.362717 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.884149 0.000000 0.000000 0.087465 + 2 H 0.000000 0.000000 0.686852 0.000000 0.000000 -0.087447 + 3 H 0.000000 0.000000 -5.571000 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2094662004278989 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1840695403 5.21D-04 3.76D-04 24.5 + 2 -1.1840696429 8.78D-07 6.38D-07 24.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184069642897 + One-electron energy = -2.414957354074 + Two-electron energy = 0.749170117908 + Nuclear repulsion energy = 0.481717593270 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2247 + 2 -0.0802 + 3 0.0602 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.246723D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686418 1 H s 2 0.686466 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018162D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999867 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.020712D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729512 1 H s 2 -0.729786 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.560359363419 0.000000000000 0.000000000000 + 0.000000000000 56.560359363419 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000043 5.530056 0.000000 + + 2 2 0 0 -2.001689 -0.649442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001689 -0.649442 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503279 -31.271699 56.121211 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.023844 0.000000 0.000000 0.073288 + 2 H 0.000000 0.000000 0.509890 0.000000 0.000000 -0.073256 + 3 H 0.000000 0.000000 -5.533734 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1840696428966837 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1629755730 5.75D-04 4.19D-04 24.5 + 2 -1.1629757177 1.10D-06 8.08D-07 24.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.162975717715 + One-electron energy = -2.384223376026 + Two-electron energy = 0.748585888336 + Nuclear repulsion energy = 0.472661769976 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2100 + 2 -0.0800 + 3 0.0457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.100361D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691646 1 H s 2 0.691731 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004158D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999774 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.570410D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723189 1 H s 2 -0.723653 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.352603832551 0.000000000000 0.000000000000 + 0.000000000000 57.352603832551 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000024 5.485957 -0.000000 + + 2 2 0 0 -1.991141 -0.649384 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991141 -0.649384 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560642 -30.816203 56.907304 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.160575 0.000000 0.000000 0.061066 + 2 H 0.000000 0.000000 0.331756 0.000000 0.000000 -0.061011 + 3 H 0.000000 0.000000 -5.492331 0.000000 0.000000 -0.000055 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1629757177146871 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1455354741 6.26D-04 4.59D-04 24.5 + 2 -1.1455356649 1.32D-06 9.88D-07 24.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145535664914 + One-electron energy = -2.361465971530 + Two-electron energy = 0.749738333826 + Nuclear repulsion energy = 0.466191972790 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1977 + 2 -0.0799 + 3 0.0340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.977227D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695603 1 H s 2 0.695750 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986661D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999617 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.399504D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718421 1 H s 2 -0.719202 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.167991871446 0.000000000000 0.000000000000 + 0.000000000000 58.167991871446 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000148 5.435494 -0.000000 + + 2 2 0 0 -1.982060 -0.649288 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982060 -0.649288 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619753 -30.316903 57.716361 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.294268 0.000000 0.000000 0.050664 + 2 H 0.000000 0.000000 0.152192 0.000000 0.000000 -0.050571 + 3 H 0.000000 0.000000 -5.446460 0.000000 0.000000 -0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1455356649139188 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1311833978 6.74D-04 4.95D-04 24.6 + 2 -1.1311836339 1.83D-06 1.33D-06 24.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131183633920 + One-electron energy = -2.345798837452 + Two-electron energy = 0.752515577065 + Nuclear repulsion energy = 0.462099626468 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1874 + 2 -0.0796 + 3 0.0245 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.874433D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698464 1 H s 2 0.698718 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964509D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999353 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.453511D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714768 1 H s 2 -0.716081 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.003481920180 0.000000000000 0.000000000000 + 0.000000000000 59.003481920180 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000338 5.377185 -0.000000 + + 2 2 0 0 -1.974541 -0.649134 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974541 -0.649134 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677605 -29.774584 58.545364 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.424793 0.000000 0.000000 0.041890 + 2 H 0.000000 0.000000 -0.028855 0.000000 0.000000 -0.041735 + 3 H 0.000000 0.000000 -5.395938 0.000000 0.000000 -0.000156 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1311836339200567 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1194430503 7.19D-04 5.28D-04 24.6 + 2 -1.1194433398 2.16D-06 1.66D-06 24.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119443339844 + One-electron energy = -2.336613623214 + Two-electron energy = 0.756894803221 + Nuclear repulsion energy = 0.460275480149 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1790 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.789891D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700360 1 H s 2 0.700795 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935649D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998907 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.695851D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711854 1 H s 2 -0.714057 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.855196857057 0.000000000000 0.000000000000 + 0.000000000000 59.855196857057 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000579 5.308795 -0.000000 + + 2 2 0 0 -1.968578 -0.648892 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968578 -0.648892 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732332 -29.193071 59.390466 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.551810 0.000000 0.000000 0.034570 + 2 H 0.000000 0.000000 -0.211087 0.000000 0.000000 -0.034306 + 3 H 0.000000 0.000000 -5.340723 0.000000 0.000000 -0.000264 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1194433398436077 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1099965861 7.92D-04 5.79D-04 24.7 + 2 -1.1099970769 2.93D-06 2.35D-06 24.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.109997076931 + One-electron energy = -2.334294995139 + Two-electron energy = 0.763256327704 + Nuclear repulsion energy = 0.461041590504 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1723 + 2 -0.0790 + 3 0.0111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723090D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701322 1 H s 2 0.702072 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896687D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998132 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.113078D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713038 2 H s 1 0.709312 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.629513382152 0.000000000000 0.000000000000 + 0.000000000000 60.629513382152 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000770 5.221866 -0.000000 + + 2 2 0 0 -1.964159 -0.648513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964159 -0.648513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.783068 -28.534569 60.158771 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.671087 0.000000 0.000000 0.028598 + 2 H 0.000000 0.000000 -0.394547 0.000000 0.000000 -0.028139 + 3 H 0.000000 0.000000 -5.276540 0.000000 0.000000 -0.000459 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1099970769313061 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023540412 8.76D-04 6.35D-04 24.7 + 2 -1.1023546808 4.21D-06 3.52D-06 24.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102354680783 + One-electron energy = -2.338074603304 + Two-electron energy = 0.771577819835 + Nuclear repulsion energy = 0.464142102686 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672631D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701311 1 H s 2 0.702624 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.843012D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996773 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.908816D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713003 2 H s 1 0.706691 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.403010730739 0.000000000000 0.000000000000 + 0.000000000000 61.403010730739 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000661 5.113169 -0.000000 + + 2 2 0 0 -1.961147 -0.647938 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961147 -0.647938 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831365 -27.852337 60.926263 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.785926 0.000000 0.000000 0.023724 + 2 H 0.000000 0.000000 -0.578784 0.000000 0.000000 -0.022899 + 3 H 0.000000 0.000000 -5.207142 0.000000 0.000000 -0.000825 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023546807826632 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963003767 1.02D-03 7.31D-04 24.8 + 2 -1.0963013223 6.35D-06 5.65D-06 24.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096301322308 + One-electron energy = -2.348758220595 + Two-electron energy = 0.782492850684 + Nuclear repulsion energy = 0.469964047602 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640624D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699994 1 H s 2 0.702369 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.769102D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994267 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.561175D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714180 2 H s 1 0.703346 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.116994411165 0.000000000000 0.000000000000 + 0.000000000000 62.116994411165 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000381 4.965443 0.000000 + + 2 2 0 0 -1.959608 -0.647082 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959608 -0.647082 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879444 -27.143514 61.634703 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.893722 0.000000 0.000000 0.019805 + 2 H 0.000000 0.000000 -0.763885 0.000000 0.000000 -0.018239 + 3 H 0.000000 0.000000 -5.129837 0.000000 0.000000 -0.001566 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963013223082365 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917264468 1.29D-03 9.09D-04 24.8 + 2 -1.0917282132 9.51D-06 9.44D-06 24.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091728213244 + One-electron energy = -2.367891522510 + Two-electron energy = 0.797115181968 + Nuclear repulsion energy = 0.479048127299 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1634 + 2 -0.0767 + 3 0.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.633518D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701007 2 H s 1 0.696385 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.670558D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989179 3 H s 1 -0.167067 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.899808D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717163 2 H s 1 0.697963 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.730180478883 0.000000000000 0.000000000000 + 0.000000000000 62.730180478883 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003812 4.741743 0.000000 + + 2 2 0 0 -1.959897 -0.645842 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959897 -0.645842 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930751 -26.440869 62.243128 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.992954 0.000000 0.000000 0.016653 + 2 H 0.000000 0.000000 -0.950763 0.000000 0.000000 -0.013414 + 3 H 0.000000 0.000000 -5.042191 0.000000 0.000000 -0.003239 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917282132437369 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0890837321 1.83D-03 1.33D-03 24.8 + 2 -1.0890891555 3.74D-05 2.68D-05 24.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089089155477 + One-electron energy = -2.400952126775 + Two-electron energy = 0.818912103631 + Nuclear repulsion energy = 0.492950867667 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1677 + 2 -0.0756 + 3 0.0110 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.677414D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697410 2 H s 1 0.686424 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.555822D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975804 3 H s 1 -0.241127 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.095292D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723748 2 H s 1 0.686067 1 H s + 3 0.209801 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.062113323139 0.000000000000 0.000000000000 + 0.000000000000 63.062113323139 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.95 0.95 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013085 4.306634 0.000000 + + 2 2 0 0 -1.963797 -0.644119 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963797 -0.644119 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983786 -25.845483 62.572484 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.075899 0.000000 0.000000 0.014082 + 2 H 0.000000 0.000000 -1.140892 0.000000 0.000000 -0.005964 + 3 H 0.000000 0.000000 -4.935007 0.000000 0.000000 -0.008118 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0890891554765674 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2880314158 3.32D-05 2.47D-05 24.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288031415760 + One-electron energy = -2.551188789876 + Two-electron energy = 0.747238892386 + Nuclear repulsion energy = 0.515918481730 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2946 + 2 -0.0802 + 3 0.1396 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.946164D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657537 2 H s 3 0.657539 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018219D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.396461D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.769895 2 H s 3 -0.769884 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.207269039415 0.000000000000 0.000000000000 + 0.000000000000 62.207269039415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.095832 0.000000 + + 2 2 0 0 -2.041714 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041714 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378763 -37.810072 61.724277 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.095954 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.318338 0.000000 0.000000 0.126478 + 3 H 0.000000 0.000000 -4.777616 0.000000 0.000000 -0.126479 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2880314157598152 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3410172393 5.37D-05 4.35D-05 24.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341017239325 + One-electron energy = -2.653097749230 + Two-electron energy = 0.762497061367 + Nuclear repulsion energy = 0.549583448537 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3303 + 2 -0.0802 + 3 0.1875 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.303124D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641839 2 H s 3 0.641838 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017957D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.874915D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797436 2 H s 3 -0.797432 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.382499855809 0.000000000000 0.000000000000 + 0.000000000000 61.382499855809 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.120135 0.000000 + + 2 2 0 0 -2.053717 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053717 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379033 -38.106263 60.905911 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.120197 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.523756 0.000000 0.000000 0.147322 + 3 H 0.000000 0.000000 -4.596441 0.000000 0.000000 -0.147323 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3410172393252848 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 24.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 24.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000992106 1.76D-05 1.37D-05 24.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400099210615 + One-electron energy = -2.776386699317 + Two-electron energy = 0.782915396048 + Nuclear repulsion energy = 0.593372092653 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715597D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623708 2 H s 3 0.623707 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013543D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496190D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836424 2 H s 3 -0.836422 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.510642866583 0.000000000000 0.000000000000 + 0.000000000000 60.510642866583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.132498 0.000000 + + 2 2 0 0 -2.060496 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060496 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410207 -38.257389 60.040823 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.132529 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.719238 0.000000 0.000000 0.163645 + 3 H 0.000000 0.000000 -4.413291 0.000000 0.000000 -0.163646 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000992106150463 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4600848709 2.43D-05 1.98D-05 25.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460084870875 + One-electron energy = -2.916970170021 + Two-electron energy = 0.807815395081 + Nuclear repulsion energy = 0.649069904065 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4170 + 2 -0.0801 + 3 0.3268 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.169912D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604323 2 H s 3 0.604323 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005501D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.268234D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890227 2 H s 3 -0.890225 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.577614354868 0.000000000000 0.000000000000 + 0.000000000000 59.577614354868 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.131106 0.000000 + + 2 2 0 0 -2.060210 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060210 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467755 -38.240151 59.115039 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131122 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897430 0.000000 0.000000 0.169447 + 3 H 0.000000 0.000000 -4.233692 0.000000 0.000000 -0.169447 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4600848708750851 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5214800680 3.33D-05 2.78D-05 25.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521480067988 + One-electron energy = -3.090548409452 + Two-electron energy = 0.839332042955 + Nuclear repulsion energy = 0.729736298508 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4723 + 2 -0.0799 + 3 0.4327 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.723248D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582460 2 H s 3 0.582460 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993232D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.326982D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.974786 2 H s 3 -0.974785 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.542538675657 0.000000000000 0.000000000000 + 0.000000000000 58.542538675657 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.118839 0.000000 + + 2 2 0 0 -2.051560 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051560 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553052 -38.089800 58.088000 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.118847 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.077700 0.000000 0.000000 0.155283 + 3 H 0.000000 0.000000 -4.041147 0.000000 0.000000 -0.155283 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5214800679877869 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5755271684 3.56D-05 3.56D-05 25.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575527168395 + One-electron energy = -3.327520668615 + Two-electron energy = 0.880731084894 + Nuclear repulsion energy = 0.871262415325 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5495 + 2 -0.0798 + 3 0.6008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.495007D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556856 2 H s 3 0.556856 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975446D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.008376D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.135837 2 H s 3 -1.135837 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.339306137114 0.000000000000 0.000000000000 + 0.000000000000 57.339306137114 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.094477 0.000000 + + 2 2 0 0 -2.031469 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031469 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671154 -37.792218 56.894110 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.094481 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279109 0.000000 0.000000 0.081741 + 3 H 0.000000 0.000000 -3.815373 0.000000 0.000000 -0.081741 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5755271683951562 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840863662 2.64D-06 2.57D-06 25.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086366192 + One-electron energy = -3.429136530379 + Two-electron energy = 0.890396103401 + Nuclear repulsion energy = 0.954654060786 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907119D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545735 2 H s 3 0.545735 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961758D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.019122D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247715 2 H s 3 -1.247715 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.192035490600 0.000000000000 0.000000000000 + 0.000000000000 62.192035490600 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.366911 0.000000 + + 2 2 0 0 -2.019615 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019615 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726268 -41.187091 61.709161 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.366912 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.511590 0.000000 0.000000 -0.001258 + 3 H 0.000000 0.000000 -3.855322 0.000000 0.000000 0.001258 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840863661921527 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876837 3.30D-05 3.01D-05 25.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087683669 + One-electron energy = -3.406474841173 + Two-electron energy = 0.879484924793 + Nuclear repulsion energy = 0.942902232710 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903165D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545834 2 H s 3 0.545834 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956898D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008981D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246536 2 H s 3 -1.246536 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.926417380441 0.000000000000 0.000000000000 + 0.000000000000 68.926417380441 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.707513 -0.000000 + + 2 2 0 0 -2.019728 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019728 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725775 -45.640252 68.391256 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.707513 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681015 0.000000 0.000000 -0.000250 + 3 H 0.000000 0.000000 -4.026498 0.000000 0.000000 0.000250 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876836692526 + neb: sum0a,sum0b,sum0,sum0_old= 1.1743009653620783E-002 1.1689553440469333E-002 1.1689553440469333E-002 1.1743009653620783E-002 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 54 2.6199395338341525E-002 + + neb: Path Energy # 17 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877366324979 + neb: 3 -1.5840877348244027 + neb: 4 -1.5840875040981690 + neb: 5 -1.5446910899018458 + neb: 6 -1.4817160282325244 + neb: 7 -1.4217525879610449 + neb: 8 -1.3669670292576874 + neb: 9 -1.3182610370544436 + neb: 10 -1.2759585219584104 + neb: 11 -1.2398686390920481 + neb: 12 -1.2094662004278989 + neb: 13 -1.1840696428966837 + neb: 14 -1.1629757177146871 + neb: 15 -1.1455356649139188 + neb: 16 -1.1311836339200567 + neb: 17 -1.1194433398436077 + neb: 18 -1.1099970769313061 + neb: 19 -1.1023546807826632 + neb: 20 -1.0963013223082365 + neb: 21 -1.0917282132437369 + neb: 22 -1.0890891554765674 + neb: 23 -1.2880314157598152 + neb: 24 -1.3410172393252848 + neb: 25 -1.4000992106150463 + neb: 26 -1.4600848708750851 + neb: 27 -1.5214800679877869 + neb: 28 -1.5755271683951562 + neb: 29 -1.5840863661921527 + neb: 30 -1.5840876836692526 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129524 +H 0.000000 0.000000 1.417336 +H 0.000000 0.000000 -3.546860 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033363 +H 0.000000 0.000000 1.321057 +H 0.000000 0.000000 -3.354420 + 3 +energy= -1.584088 +H 0.000000 0.000000 1.928369 +H 0.000000 0.000000 1.216662 +H 0.000000 0.000000 -3.145031 + 3 +energy= -1.544691 +H 0.000000 0.000000 2.008741 +H 0.000000 0.000000 1.052882 +H 0.000000 0.000000 -3.061622 + 3 +energy= -1.481716 +H 0.000000 0.000000 2.104351 +H 0.000000 0.000000 0.935891 +H 0.000000 0.000000 -3.040242 + 3 +energy= -1.421753 +H 0.000000 0.000000 2.190732 +H 0.000000 0.000000 0.834305 +H 0.000000 0.000000 -3.025037 + 3 +energy= -1.366967 +H 0.000000 0.000000 2.273202 +H 0.000000 0.000000 0.737842 +H 0.000000 0.000000 -3.011043 + 3 +energy= -1.318261 +H 0.000000 0.000000 2.353501 +H 0.000000 0.000000 0.643410 +H 0.000000 0.000000 -2.996911 + 3 +energy= -1.275959 +H 0.000000 0.000000 2.432095 +H 0.000000 0.000000 0.549894 +H 0.000000 0.000000 -2.981989 + 3 +energy= -1.239869 +H 0.000000 0.000000 2.509110 +H 0.000000 0.000000 0.456717 +H 0.000000 0.000000 -2.965827 + 3 +energy= -1.209466 +H 0.000000 0.000000 2.584579 +H 0.000000 0.000000 0.363466 +H 0.000000 0.000000 -2.948045 + 3 +energy= -1.184070 +H 0.000000 0.000000 2.658503 +H 0.000000 0.000000 0.269822 +H 0.000000 0.000000 -2.928325 + 3 +energy= -1.162976 +H 0.000000 0.000000 2.730858 +H 0.000000 0.000000 0.175558 +H 0.000000 0.000000 -2.906415 + 3 +energy= -1.145536 +H 0.000000 0.000000 2.801605 +H 0.000000 0.000000 0.080537 +H 0.000000 0.000000 -2.882141 + 3 +energy= -1.131184 +H 0.000000 0.000000 2.870676 +H 0.000000 0.000000 -0.015269 +H 0.000000 0.000000 -2.855407 + 3 +energy= -1.119443 +H 0.000000 0.000000 2.937890 +H 0.000000 0.000000 -0.111702 +H 0.000000 0.000000 -2.826188 + 3 +energy= -1.109997 +H 0.000000 0.000000 3.001009 +H 0.000000 0.000000 -0.208785 +H 0.000000 0.000000 -2.792224 + 3 +energy= -1.102355 +H 0.000000 0.000000 3.061779 +H 0.000000 0.000000 -0.306279 +H 0.000000 0.000000 -2.755500 + 3 +energy= -1.096301 +H 0.000000 0.000000 3.118822 +H 0.000000 0.000000 -0.404230 +H 0.000000 0.000000 -2.714592 + 3 +energy= -1.091728 +H 0.000000 0.000000 3.171333 +H 0.000000 0.000000 -0.503122 +H 0.000000 0.000000 -2.668211 + 3 +energy= -1.089089 +H 0.000000 0.000000 3.215226 +H 0.000000 0.000000 -0.603734 +H 0.000000 0.000000 -2.611492 + 3 +energy= -1.288031 +H 0.000000 0.000000 3.225838 +H 0.000000 0.000000 -0.697634 +H 0.000000 0.000000 -2.528204 + 3 +energy= -1.341017 +H 0.000000 0.000000 3.238667 +H 0.000000 0.000000 -0.806336 +H 0.000000 0.000000 -2.432331 + 3 +energy= -1.400099 +H 0.000000 0.000000 3.245193 +H 0.000000 0.000000 -0.909781 +H 0.000000 0.000000 -2.335412 + 3 +energy= -1.460085 +H 0.000000 0.000000 3.244449 +H 0.000000 0.000000 -1.004076 +H 0.000000 0.000000 -2.240372 + 3 +energy= -1.521480 +H 0.000000 0.000000 3.237953 +H 0.000000 0.000000 -1.099471 +H 0.000000 0.000000 -2.138482 + 3 +energy= -1.575527 +H 0.000000 0.000000 3.225059 +H 0.000000 0.000000 -1.206052 +H 0.000000 0.000000 -2.019008 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.369223 +H 0.000000 0.000000 -1.329076 +H 0.000000 0.000000 -2.040148 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.549462 +H 0.000000 0.000000 -1.418731 +H 0.000000 0.000000 -2.130730 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 17 -1.383501 -1.145536 -1.584088 -1.089089 0.02620 0.00647 0.00032 0.00012 25.1 + ok + + it,converged= 17 F + neb: iteration # 18 + neb: using fixed point + neb: ||,= 3.4876851045680338E-003 1.1689553440469333E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877382 2.18D-05 2.11D-05 25.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738195 + One-electron energy = -3.406491177954 + Two-electron energy = 0.879584217624 + Nuclear repulsion energy = 0.942819222135 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902250D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545857 1 H s 2 0.545857 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956973D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006636D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246263 1 H s 2 -1.246263 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.832225982394 0.000000000000 0.000000000000 + 0.000000000000 68.832225982394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.702839 0.000000 + + 2 2 0 0 -2.019754 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019754 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725660 -45.577582 68.297796 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024364 0.000000 0.000000 -0.000017 + 2 H 0.000000 0.000000 2.678475 0.000000 0.000000 0.000018 + 3 H 0.000000 0.000000 -6.702840 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877381953016 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877362 2.59D-05 2.35D-05 25.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736179 + One-electron energy = -3.429523442196 + Two-electron energy = 0.891109267299 + Nuclear repulsion energy = 0.954326438718 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901895D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545866 1 H s 2 0.545866 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962310D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005728D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246157 1 H s 2 -1.246157 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.651715097485 0.000000000000 0.000000000000 + 0.000000000000 61.651715097485 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.338617 -0.000000 + + 2 2 0 0 -2.019765 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019765 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725613 -40.827598 61.173036 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842332 0.000000 0.000000 0.000073 + 2 H 0.000000 0.000000 2.496286 0.000000 0.000000 -0.000073 + 3 H 0.000000 0.000000 -6.338618 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877361792720 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840863398 5.45D-05 5.44D-05 25.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086339784 + One-electron energy = -3.459394097529 + Two-electron energy = 0.905473779590 + Nuclear repulsion energy = 0.969833978155 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0797 + 3 0.7019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907241D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545732 1 H s 2 0.545732 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969567D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.019447D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.247751 1 H s 2 -1.247752 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.316107720141 0.000000000000 0.000000000000 + 0.000000000000 54.316107720141 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.943711 0.000000 + + 2 2 0 0 -2.019611 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019611 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726276 -35.977279 53.894384 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.643697 0.000000 0.000000 -0.001289 + 2 H 0.000000 0.000000 2.300020 0.000000 0.000000 0.001289 + 3 H 0.000000 0.000000 -5.943717 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840863397835774 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5449795059 4.79D-06 4.72D-06 25.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.544979505863 + One-electron energy = -3.199210212505 + Two-electron energy = 0.866898651455 + Nuclear repulsion energy = 0.787332055187 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4991 + 2 -0.0800 + 3 0.4882 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.990672D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.572876 1 H s 2 0.572876 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997715D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.882061D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.024384 1 H s 2 -1.024386 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.198393542044 0.000000000000 0.000000000000 + 0.000000000000 52.198393542044 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.783027 0.000000 + + 2 2 0 0 -2.045239 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045239 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.595398 -34.093142 51.793112 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.793641 0.000000 0.000000 0.138445 + 2 H 0.000000 0.000000 1.989408 0.000000 0.000000 -0.138445 + 3 H 0.000000 0.000000 -5.783049 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5449795058628595 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4819057615 7.36D-06 6.85D-06 25.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.481905761455 + One-electron energy = -3.004356057578 + Two-electron energy = 0.833277614641 + Nuclear repulsion energy = 0.689172681483 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4352 + 2 -0.0802 + 3 0.3602 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.351615D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596883 1 H s 2 0.596883 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017807D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.602176D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.915488 1 H s 2 -0.915494 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.307724965799 0.000000000000 0.000000000000 + 0.000000000000 52.307724965799 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.742556 -0.000000 + + 2 2 0 0 -2.058209 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058209 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494699 -33.626989 51.901595 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.974773 0.000000 0.000000 0.167568 + 2 H 0.000000 0.000000 1.767834 0.000000 0.000000 -0.167568 + 3 H 0.000000 0.000000 -5.742607 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4819057614547237 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4218823776 9.61D-06 8.38D-06 25.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.421882377643 + One-electron energy = -2.859030676010 + Two-electron energy = 0.808223038693 + Nuclear repulsion energy = 0.628925259674 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3875 + 2 -0.0803 + 3 0.2757 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.874884D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616809 1 H s 2 0.616810 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031129D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.756503D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.853863 1 H s 2 -0.853873 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.665740691421 0.000000000000 0.000000000000 + 0.000000000000 52.665740691421 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.713836 -0.000000 + + 2 2 0 0 -2.061246 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061246 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428234 -33.298492 52.256831 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.138219 0.000000 0.000000 0.167278 + 2 H 0.000000 0.000000 1.575719 0.000000 0.000000 -0.167277 + 3 H 0.000000 0.000000 -5.713938 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4218823776427192 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3670721795 1.18D-05 9.61D-06 25.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.367072179472 + One-electron energy = -2.742285579014 + Two-electron energy = 0.789067640187 + Nuclear repulsion energy = 0.586145759356 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3482 + 2 -0.0804 + 3 0.2136 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.482336D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633929 1 H s 2 0.633932 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039206D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.135681D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813336 1 H s 2 -0.813354 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.142739681307 0.000000000000 0.000000000000 + 0.000000000000 53.142739681307 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000035 5.687394 -0.000000 + + 2 2 0 0 -2.057565 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057565 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389249 -32.998007 52.730126 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.294162 0.000000 0.000000 0.155549 + 2 H 0.000000 0.000000 1.393427 0.000000 0.000000 -0.155547 + 3 H 0.000000 0.000000 -5.687589 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3670721794716272 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3183525015 1.43D-05 1.08D-05 25.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318352501514 + One-electron energy = -2.646836202209 + Two-electron energy = 0.774601922100 + Nuclear repulsion energy = 0.553881778595 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3150 + 2 -0.0804 + 3 0.1663 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.149626D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648606 1 H s 2 0.648611 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042614D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.662791D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.784927 1 H s 2 -0.784958 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.706698248429 0.000000000000 0.000000000000 + 0.000000000000 53.706698248429 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.660626 0.000000 + + 2 2 0 0 -2.049284 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049284 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375062 -32.696063 53.289706 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.445968 0.000000 0.000000 0.139031 + 2 H 0.000000 0.000000 1.215022 0.000000 0.000000 -0.139028 + 3 H 0.000000 0.000000 -5.660989 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3183525015137822 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2760393470 1.78D-05 1.18D-05 25.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276039346952 + One-electron energy = -2.568909503580 + Two-electron energy = 0.763996899875 + Nuclear repulsion energy = 0.528873256752 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2866 + 2 -0.0804 + 3 0.1297 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.866172D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.661005 1 H s 2 0.661017 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041781D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.296539D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764373 1 H s 2 -0.764425 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.339599521882 0.000000000000 0.000000000000 + 0.000000000000 54.339599521882 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.632246 -0.000000 + + 2 2 0 0 -2.038223 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038223 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383030 -32.378836 53.917694 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.594543 0.000000 0.000000 0.121088 + 2 H 0.000000 0.000000 1.038366 0.000000 0.000000 -0.121082 + 3 H 0.000000 0.000000 -5.632909 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2760393469522668 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2399397721 1.94D-05 1.38D-05 25.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.239939772125 + One-electron energy = -2.505767026793 + Two-electron energy = 0.756577556678 + Nuclear repulsion energy = 0.509249697990 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2625 + 2 -0.0804 + 3 0.1010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.625033D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671305 1 H s 2 0.671319 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037211D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.009755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749229 1 H s 2 -0.749324 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.027688681528 0.000000000000 0.000000000000 + 0.000000000000 55.027688681528 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000074 5.601302 0.000000 + + 2 2 0 0 -2.025898 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025898 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409978 -32.037023 54.600440 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.740134 0.000000 0.000000 0.103571 + 2 H 0.000000 0.000000 0.862358 0.000000 0.000000 -0.103561 + 3 H 0.000000 0.000000 -5.602492 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2399397721248513 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2095282100 2.40D-05 1.64D-05 25.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209528209970 + One-electron energy = -2.455168149522 + Two-electron energy = 0.751808213570 + Nuclear repulsion energy = 0.493831725982 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2420 + 2 -0.0803 + 3 0.0783 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.420394D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679697 1 H s 2 0.679729 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029217D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999922 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.831105D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737962 1 H s 2 -0.738119 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.759642968882 0.000000000000 0.000000000000 + 0.000000000000 55.759642968882 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000039 5.566917 0.000000 + + 2 2 0 0 -2.013460 -0.649477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013460 -0.649477 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451314 -31.663175 55.326711 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.882806 0.000000 0.000000 0.087499 + 2 H 0.000000 0.000000 0.686217 0.000000 0.000000 -0.087481 + 3 H 0.000000 0.000000 -5.569023 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2095282099699973 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1841230187 2.53D-05 1.89D-05 25.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184123018684 + One-electron energy = -2.415247142320 + Two-electron energy = 0.749277499869 + Nuclear repulsion energy = 0.481846623766 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2247 + 2 -0.0802 + 3 0.0602 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.247094D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686404 1 H s 2 0.686452 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018268D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999867 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.024517D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729528 1 H s 2 -0.729803 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.526365286122 0.000000000000 0.000000000000 + 0.000000000000 56.526365286122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.528217 0.000000 + + 2 2 0 0 -2.001715 -0.649442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001715 -0.649442 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503156 -31.251406 56.087481 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.022564 0.000000 0.000000 0.073318 + 2 H 0.000000 0.000000 0.509336 0.000000 0.000000 -0.073286 + 3 H 0.000000 0.000000 -5.531900 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1841230186844753 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1630209663 2.83D-05 2.14D-05 25.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163020966341 + One-electron energy = -2.384490526933 + Two-electron energy = 0.748686953604 + Nuclear repulsion energy = 0.472782606988 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2101 + 2 -0.0800 + 3 0.0457 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.100684D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691635 1 H s 2 0.691720 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004236D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999774 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.573598D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723202 1 H s 2 -0.723666 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.321036484741 0.000000000000 0.000000000000 + 0.000000000000 57.321036484741 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000023 5.484265 -0.000000 + + 2 2 0 0 -1.991165 -0.649383 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991165 -0.649383 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560512 -30.797710 56.875982 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.159364 0.000000 0.000000 0.061092 + 2 H 0.000000 0.000000 0.331282 0.000000 0.000000 -0.061038 + 3 H 0.000000 0.000000 -5.490646 0.000000 0.000000 -0.000054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1630209663405671 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1455734179 3.12D-05 2.38D-05 25.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145573417925 + One-electron energy = -2.361711046510 + Two-electron energy = 0.749833077646 + Nuclear repulsion energy = 0.466304550940 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1978 + 2 -0.0799 + 3 0.0340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.977505D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695594 1 H s 2 0.695741 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986706D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999617 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.402187D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718430 1 H s 2 -0.719213 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.138953393074 0.000000000000 0.000000000000 + 0.000000000000 58.138953393074 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000146 5.433954 -0.000000 + + 2 2 0 0 -1.982080 -0.649287 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982080 -0.649287 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619626 -30.300252 57.687548 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.293132 0.000000 0.000000 0.050686 + 2 H 0.000000 0.000000 0.151797 0.000000 0.000000 -0.050594 + 3 H 0.000000 0.000000 -5.444929 0.000000 0.000000 -0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1455734179245265 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1312148620 3.41D-05 2.61D-05 25.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131214862027 + One-electron energy = -2.346023124866 + Two-electron energy = 0.752604126714 + Nuclear repulsion energy = 0.462204136124 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1875 + 2 -0.0796 + 3 0.0246 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.874672D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698457 1 H s 2 0.698711 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964515D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999353 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.455801D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714774 1 H s 2 -0.716090 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.976968378467 0.000000000000 0.000000000000 + 0.000000000000 58.976968378467 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000336 5.375794 -0.000000 + + 2 2 0 0 -1.974558 -0.649133 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974558 -0.649133 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677490 -29.759756 58.519057 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.423736 0.000000 0.000000 0.041909 + 2 H 0.000000 0.000000 -0.029175 0.000000 0.000000 -0.041754 + 3 H 0.000000 0.000000 -5.394561 0.000000 0.000000 -0.000155 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1312148620273317 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1194695187 3.70D-05 2.84D-05 25.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119469518663 + One-electron energy = -2.336820380539 + Two-electron energy = 0.756977866300 + Nuclear repulsion energy = 0.460372995576 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1790 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790101D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700355 1 H s 2 0.700789 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935610D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998907 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.697882D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711858 1 H s 2 -0.714064 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.830920598968 0.000000000000 0.000000000000 + 0.000000000000 59.830920598968 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000575 5.307540 -0.000000 + + 2 2 0 0 -1.968592 -0.648891 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968592 -0.648891 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732235 -29.179913 59.366379 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.550820 0.000000 0.000000 0.034586 + 2 H 0.000000 0.000000 -0.211333 0.000000 0.000000 -0.034323 + 3 H 0.000000 0.000000 -5.339486 0.000000 0.000000 -0.000263 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1194695186634895 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100195718 4.15D-05 3.21D-05 25.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110019571841 + One-electron energy = -2.334492191826 + Two-electron energy = 0.763337012472 + Nuclear repulsion energy = 0.461135607514 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1723 + 2 -0.0790 + 3 0.0111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723283D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701317 1 H s 2 0.702067 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896581D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998132 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.114985D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713045 2 H s 1 0.709314 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.606642363635 0.000000000000 0.000000000000 + 0.000000000000 60.606642363635 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000765 5.220698 -0.000000 + + 2 2 0 0 -1.964171 -0.648510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964171 -0.648510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782992 -28.522601 60.136078 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.670134 0.000000 0.000000 0.028611 + 2 H 0.000000 0.000000 -0.394735 0.000000 0.000000 -0.028154 + 3 H 0.000000 0.000000 -5.275400 0.000000 0.000000 -0.000458 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100195718405335 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 25.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 25.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023743825 4.68D-05 3.65D-05 26.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102374382502 + One-electron energy = -2.338263528365 + Two-electron energy = 0.771656178479 + Nuclear repulsion energy = 0.464232967384 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672812D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701307 1 H s 2 0.702619 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.842840D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996773 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.927613D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713011 2 H s 1 0.706691 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.381426978078 0.000000000000 0.000000000000 + 0.000000000000 61.381426978078 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000653 5.112080 -0.000000 + + 2 2 0 0 -1.961156 -0.647935 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961156 -0.647935 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831315 -27.841504 60.904847 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.785007 0.000000 0.000000 0.023736 + 2 H 0.000000 0.000000 -0.578914 0.000000 0.000000 -0.022911 + 3 H 0.000000 0.000000 -5.206093 0.000000 0.000000 -0.000824 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023743825022114 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963198483 5.60D-05 4.40D-05 26.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096319848282 + One-electron energy = -2.348948479592 + Two-electron energy = 0.782572490566 + Nuclear repulsion energy = 0.470056140744 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640811D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699990 1 H s 2 0.702365 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.768840D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994267 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.581605D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714190 2 H s 1 0.703344 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.095675894540 0.000000000000 0.000000000000 + 0.000000000000 62.095675894540 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000395 4.964378 0.000000 + + 2 2 0 0 -1.959615 -0.647078 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959615 -0.647078 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879423 -27.133321 61.613550 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.892793 0.000000 0.000000 0.019815 + 2 H 0.000000 0.000000 -0.763964 0.000000 0.000000 -0.018250 + 3 H 0.000000 0.000000 -5.128830 0.000000 0.000000 -0.001565 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963198482820471 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917474884 7.38D-05 5.71D-05 26.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091747488401 + One-electron energy = -2.368094947589 + Two-electron energy = 0.797200572765 + Nuclear repulsion energy = 0.479146886422 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1634 + 2 -0.0767 + 3 0.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.633731D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.701002 2 H s 1 0.696380 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.670169D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989177 3 H s 1 -0.167109 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.924720D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717176 2 H s 1 0.697958 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.708024561110 0.000000000000 0.000000000000 + 0.000000000000 62.708024561110 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003834 4.740643 0.000000 + + 2 2 0 0 -1.959904 -0.645837 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959904 -0.645837 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930769 -26.430833 62.221144 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.991969 0.000000 0.000000 0.016662 + 2 H 0.000000 0.000000 -0.950794 0.000000 0.000000 -0.013424 + 3 H 0.000000 0.000000 -5.041175 0.000000 0.000000 -0.003238 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917474884013272 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0891151913 1.30D-04 9.30D-05 26.1 + 2 -1.0891152180 1.73D-07 1.32D-07 26.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089115217957 + One-electron energy = -2.401233750603 + Two-electron energy = 0.819052124159 + Nuclear repulsion energy = 0.493066408487 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1678 + 2 -0.0756 + 3 0.0110 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.678066D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697385 2 H s 1 0.686346 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.555690D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975701 3 H s 1 -0.241576 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.102391D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723787 2 H s 1 0.685987 1 H s + 3 0.210167 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.036456213084 0.000000000000 0.000000000000 + 0.000000000000 63.036456213084 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013125 4.303286 0.000000 + + 2 2 0 0 -1.963841 -0.644113 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963841 -0.644113 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983651 -25.837139 62.547026 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.074720 0.000000 0.000000 0.014089 + 2 H 0.000000 0.000000 -1.140826 0.000000 0.000000 -0.005932 + 3 H 0.000000 0.000000 -4.933894 0.000000 0.000000 -0.008157 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0891152179570951 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2881312130 3.41D-05 2.81D-05 26.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288131213017 + One-electron energy = -2.551495793255 + Two-electron energy = 0.747325307122 + Nuclear repulsion energy = 0.516039273116 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2947 + 2 -0.0802 + 3 0.1397 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.946831D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657508 2 H s 3 0.657510 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018292D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.397307D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.769942 2 H s 3 -0.769930 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.177466567138 0.000000000000 0.000000000000 + 0.000000000000 62.177466567138 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 -6.094364 0.000000 + + 2 2 0 0 -2.041742 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041742 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378733 -37.792177 61.694705 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.094486 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317999 0.000000 0.000000 0.126521 + 3 H 0.000000 0.000000 -4.776487 0.000000 0.000000 -0.126523 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2881312130172193 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3410537532 4.85D-05 4.00D-05 26.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341053753231 + One-electron energy = -2.653312582848 + Two-electron energy = 0.762579181224 + Nuclear repulsion energy = 0.549679648393 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3303 + 2 -0.0802 + 3 0.1875 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.303373D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641828 2 H s 3 0.641827 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018038D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.875268D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797457 2 H s 3 -0.797453 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.347832603503 0.000000000000 0.000000000000 + 0.000000000000 61.347832603503 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.118302 0.000000 + + 2 2 0 0 -2.053724 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053724 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379044 -38.083838 60.871513 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.118365 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.522964 0.000000 0.000000 0.147334 + 3 H 0.000000 0.000000 -4.595401 0.000000 0.000000 -0.147335 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3410537532311655 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000811815 1.49D-05 1.16D-05 26.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400081181537 + One-electron energy = -2.776427478716 + Two-electron energy = 0.782948527516 + Nuclear repulsion energy = 0.593397769662 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3715 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715467D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623713 2 H s 3 0.623713 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013591D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.495983D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836410 2 H s 3 -0.836408 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.491111571471 0.000000000000 0.000000000000 + 0.000000000000 60.491111571471 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.131428 0.000000 + + 2 2 0 0 -2.060495 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060495 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410193 -38.244272 60.021444 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131459 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.718648 0.000000 0.000000 0.163642 + 3 H 0.000000 0.000000 -4.412811 0.000000 0.000000 -0.163642 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000811815370695 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4601116070 2.39D-05 1.95D-05 26.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460111607046 + One-electron energy = -2.917027573198 + Two-electron energy = 0.807822579617 + Nuclear repulsion energy = 0.649093386536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4170 + 2 -0.0801 + 3 0.3269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.170128D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604314 2 H s 3 0.604314 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005491D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.268622D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890255 2 H s 3 -0.890254 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.579701538840 0.000000000000 0.000000000000 + 0.000000000000 59.579701538840 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.131238 0.000000 + + 2 2 0 0 -2.060209 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060209 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467786 -38.241777 59.117110 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131254 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897575 0.000000 0.000000 0.169446 + 3 H 0.000000 0.000000 -4.233679 0.000000 0.000000 -0.169447 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4601116070459936 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5215822523 3.12D-05 2.62D-05 26.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521582252306 + One-electron energy = -3.090805221782 + Two-electron energy = 0.839354479633 + Nuclear repulsion energy = 0.729868489843 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4724 + 2 -0.0799 + 3 0.4329 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.724311D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582420 2 H s 3 0.582420 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993174D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.329132D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.974971 2 H s 3 -0.974970 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.559753171525 0.000000000000 0.000000000000 + 0.000000000000 58.559753171525 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.119840 0.000000 + + 2 2 0 0 -2.051537 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051537 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553221 -38.102049 58.105081 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.119848 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.078530 0.000000 0.000000 0.155230 + 3 H 0.000000 0.000000 -4.041318 0.000000 0.000000 -0.155230 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5215822523059146 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5755992901 3.61D-05 3.61D-05 26.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575599290099 + One-electron energy = -3.328099259137 + Two-electron energy = 0.880841391256 + Nuclear repulsion energy = 0.871658577782 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5497 + 2 -0.0798 + 3 0.6013 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.496798D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556804 2 H s 3 0.556804 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975420D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.012579D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.136279 2 H s 3 -1.136279 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.326247446801 0.000000000000 0.000000000000 + 0.000000000000 57.326247446801 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.093842 0.000000 + + 2 2 0 0 -2.031418 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031418 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671408 -37.784485 56.881152 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093847 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279233 0.000000 0.000000 0.081464 + 3 H 0.000000 0.000000 -3.814614 0.000000 0.000000 -0.081464 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5755992900986859 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840862537 2.25D-06 2.21D-06 26.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086253736 + One-electron energy = -3.429161584612 + Two-electron energy = 0.890388900875 + Nuclear repulsion energy = 0.954686430001 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907317D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545730 2 H s 3 0.545730 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961747D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.019629D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247774 2 H s 3 -1.247774 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.201159624880 0.000000000000 0.000000000000 + 0.000000000000 62.201159624880 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.367391 0.000000 + + 2 2 0 0 -2.019609 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019609 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726293 -41.193205 61.718215 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.367392 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.511874 0.000000 0.000000 -0.001309 + 3 H 0.000000 0.000000 -3.855518 0.000000 0.000000 0.001309 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840862537360483 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876960 3.30D-05 3.01D-05 26.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087695962 + One-electron energy = -3.406415223678 + Two-electron energy = 0.879466934564 + Nuclear repulsion energy = 0.942860593152 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903047D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545837 2 H s 3 0.545837 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956894D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008679D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246501 2 H s 3 -1.246501 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.935141503763 0.000000000000 0.000000000000 + 0.000000000000 68.935141503763 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.707939 -0.000000 + + 2 2 0 0 -2.019732 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019732 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725760 -45.645976 68.399912 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.707940 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681202 0.000000 0.000000 -0.000220 + 3 H 0.000000 0.000000 -4.026738 0.000000 0.000000 0.000220 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876959624843 + neb: sum0a,sum0b,sum0,sum0_old= 1.1689553440469333E-002 1.1588749967266660E-002 1.1588749967266660E-002 1.1689553440469333E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 54 2.6108342507186390E-002 + + neb: Path Energy # 18 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877381953016 + neb: 3 -1.5840877361792720 + neb: 4 -1.5840863397835774 + neb: 5 -1.5449795058628595 + neb: 6 -1.4819057614547237 + neb: 7 -1.4218823776427192 + neb: 8 -1.3670721794716272 + neb: 9 -1.3183525015137822 + neb: 10 -1.2760393469522668 + neb: 11 -1.2399397721248513 + neb: 12 -1.2095282099699973 + neb: 13 -1.1841230186844753 + neb: 14 -1.1630209663405671 + neb: 15 -1.1455734179245265 + neb: 16 -1.1312148620273317 + neb: 17 -1.1194695186634895 + neb: 18 -1.1100195718405335 + neb: 19 -1.1023743825022114 + neb: 20 -1.0963198482820471 + neb: 21 -1.0917474884013272 + neb: 22 -1.0891152179570951 + neb: 23 -1.2881312130172193 + neb: 24 -1.3410537532311655 + neb: 25 -1.4000811815370695 + neb: 26 -1.4601116070459936 + neb: 27 -1.5215822523059146 + neb: 28 -1.5755992900986859 + neb: 29 -1.5840862537360483 + neb: 30 -1.5840876959624843 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * * + neb: : + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129601 +H 0.000000 0.000000 1.417388 +H 0.000000 0.000000 -3.546989 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033274 +H 0.000000 0.000000 1.320977 +H 0.000000 0.000000 -3.354251 + 3 +energy= -1.584086 +H 0.000000 0.000000 1.928161 +H 0.000000 0.000000 1.217118 +H 0.000000 0.000000 -3.145278 + 3 +energy= -1.544980 +H 0.000000 0.000000 2.007507 +H 0.000000 0.000000 1.052749 +H 0.000000 0.000000 -3.060257 + 3 +energy= -1.481906 +H 0.000000 0.000000 2.103358 +H 0.000000 0.000000 0.935497 +H 0.000000 0.000000 -3.038856 + 3 +energy= -1.421882 +H 0.000000 0.000000 2.189850 +H 0.000000 0.000000 0.833834 +H 0.000000 0.000000 -3.023685 + 3 +energy= -1.367072 +H 0.000000 0.000000 2.272372 +H 0.000000 0.000000 0.737369 +H 0.000000 0.000000 -3.009741 + 3 +energy= -1.318353 +H 0.000000 0.000000 2.352704 +H 0.000000 0.000000 0.642962 +H 0.000000 0.000000 -2.995665 + 3 +energy= -1.276039 +H 0.000000 0.000000 2.431327 +H 0.000000 0.000000 0.549479 +H 0.000000 0.000000 -2.980806 + 3 +energy= -1.239940 +H 0.000000 0.000000 2.508370 +H 0.000000 0.000000 0.456340 +H 0.000000 0.000000 -2.964710 + 3 +energy= -1.209528 +H 0.000000 0.000000 2.583869 +H 0.000000 0.000000 0.363130 +H 0.000000 0.000000 -2.946999 + 3 +energy= -1.184123 +H 0.000000 0.000000 2.657825 +H 0.000000 0.000000 0.269529 +H 0.000000 0.000000 -2.927354 + 3 +energy= -1.163021 +H 0.000000 0.000000 2.730217 +H 0.000000 0.000000 0.175307 +H 0.000000 0.000000 -2.905524 + 3 +energy= -1.145573 +H 0.000000 0.000000 2.801004 +H 0.000000 0.000000 0.080327 +H 0.000000 0.000000 -2.881331 + 3 +energy= -1.131215 +H 0.000000 0.000000 2.870116 +H 0.000000 0.000000 -0.015439 +H 0.000000 0.000000 -2.854678 + 3 +energy= -1.119470 +H 0.000000 0.000000 2.937366 +H 0.000000 0.000000 -0.111833 +H 0.000000 0.000000 -2.825533 + 3 +energy= -1.110020 +H 0.000000 0.000000 3.000505 +H 0.000000 0.000000 -0.208884 +H 0.000000 0.000000 -2.791620 + 3 +energy= -1.102374 +H 0.000000 0.000000 3.061293 +H 0.000000 0.000000 -0.306348 +H 0.000000 0.000000 -2.754944 + 3 +energy= -1.096320 +H 0.000000 0.000000 3.118331 +H 0.000000 0.000000 -0.404272 +H 0.000000 0.000000 -2.714059 + 3 +energy= -1.091747 +H 0.000000 0.000000 3.170812 +H 0.000000 0.000000 -0.503138 +H 0.000000 0.000000 -2.667674 + 3 +energy= -1.089115 +H 0.000000 0.000000 3.214602 +H 0.000000 0.000000 -0.603699 +H 0.000000 0.000000 -2.610903 + 3 +energy= -1.288131 +H 0.000000 0.000000 3.225062 +H 0.000000 0.000000 -0.697455 +H 0.000000 0.000000 -2.527607 + 3 +energy= -1.341054 +H 0.000000 0.000000 3.237698 +H 0.000000 0.000000 -0.805917 +H 0.000000 0.000000 -2.431781 + 3 +energy= -1.400081 +H 0.000000 0.000000 3.244627 +H 0.000000 0.000000 -0.909469 +H 0.000000 0.000000 -2.335158 + 3 +energy= -1.460112 +H 0.000000 0.000000 3.244519 +H 0.000000 0.000000 -1.004153 +H 0.000000 0.000000 -2.240366 + 3 +energy= -1.521582 +H 0.000000 0.000000 3.238483 +H 0.000000 0.000000 -1.099910 +H 0.000000 0.000000 -2.138573 + 3 +energy= -1.575599 +H 0.000000 0.000000 3.224724 +H 0.000000 0.000000 -1.206118 +H 0.000000 0.000000 -2.018606 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.369478 +H 0.000000 0.000000 -1.329226 +H 0.000000 0.000000 -2.040251 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.549687 +H 0.000000 0.000000 -1.418830 +H 0.000000 0.000000 -2.130857 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 18 -1.383629 -1.145573 -1.584088 -1.089115 0.02611 0.00644 0.00065 0.00024 26.5 + + + it,converged= 18 F + neb: iteration # 19 + neb: using fixed point + neb: ||,= 0.14392837061692001 0.47853881941102960 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876646 1.81D-05 1.76D-05 26.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087664633 + One-electron energy = -3.405630524133 + Two-electron energy = 0.879275708934 + Nuclear repulsion energy = 0.942267150566 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901037D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545887 1 H s 2 0.545887 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956880D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.003527D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245902 1 H s 2 -1.245902 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.005633973345 0.000000000000 0.000000000000 + 0.000000000000 69.005633973345 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.711354 0.000000 + + 2 2 0 0 -2.019789 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019789 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725507 -45.691806 68.469857 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.028891 0.000000 0.000000 0.000291 + 2 H 0.000000 0.000000 2.682464 0.000000 0.000000 -0.000291 + 3 H 0.000000 0.000000 -6.711355 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840876646327557 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877014 3.48D-05 3.16D-05 26.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087701360 + One-electron energy = -3.430551852152 + Two-electron energy = 0.891510569774 + Nuclear repulsion energy = 0.954953581019 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903016D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545838 1 H s 2 0.545838 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962462D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.008602D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246491 1 H s 2 -1.246491 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.450508186822 0.000000000000 0.000000000000 + 0.000000000000 61.450508186822 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.328144 -0.000000 + + 2 2 0 0 -2.019732 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019732 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725754 -40.694947 60.973391 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.836847 0.000000 0.000000 -0.000212 + 2 H 0.000000 0.000000 2.491298 0.000000 0.000000 0.000212 + 3 H 0.000000 0.000000 -6.328146 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877013595458 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836500533 3.59D-05 3.55D-05 26.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583650053333 + One-electron energy = -3.480924729263 + Two-electron energy = 0.908029668661 + Nuclear repulsion energy = 0.989245007268 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5989 + 2 -0.0797 + 3 0.7232 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.989452D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.543710 1 H s 2 0.543710 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967230D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.232288D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.272795 1 H s 2 -1.272795 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.757697282323 0.000000000000 0.000000000000 + 0.000000000000 54.757697282323 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.970902 0.000000 + + 2 2 0 0 -2.017252 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017252 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.736436 -36.301246 54.332545 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.639267 0.000000 0.000000 -0.023339 + 2 H 0.000000 0.000000 2.331640 0.000000 0.000000 0.023339 + 3 H 0.000000 0.000000 -5.970907 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5836500533333369 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5567032623 2.09D-04 1.96D-04 26.8 + 2 -1.5567032219 1.75D-06 1.65D-06 26.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.556703221871 + One-electron energy = -3.256699139740 + Two-electron energy = 0.879723767400 + Nuclear repulsion energy = 0.820272150469 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5150 + 2 -0.0800 + 3 0.5226 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.149906D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.567523 1 H s 2 0.567523 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996935D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.225982D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.056911 1 H s 2 -1.056915 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.199056911098 0.000000000000 0.000000000000 + 0.000000000000 50.199056911098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.676718 -0.000000 + + 2 2 0 0 -2.041076 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041076 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.620091 -32.874925 49.809299 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.696023 0.000000 0.000000 0.124568 + 2 H 0.000000 0.000000 1.980724 0.000000 0.000000 -0.124568 + 3 H 0.000000 0.000000 -5.676746 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5567032218707459 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4899155920 3.28D-04 2.84D-04 26.9 + 2 -1.4899155658 2.63D-06 2.26D-06 26.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.489915565796 + One-electron energy = -3.035489409831 + Two-electron energy = 0.841822550707 + Nuclear repulsion energy = 0.703751293328 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4422 + 2 -0.0802 + 3 0.3735 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.421674D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594076 1 H s 2 0.594076 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021106D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.734614D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.925859 1 H s 2 -0.925866 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.342603482974 0.000000000000 0.000000000000 + 0.000000000000 50.342603482974 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.634422 0.000000 + + 2 2 0 0 -2.057197 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057197 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.505449 -32.396904 49.951731 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.896717 0.000000 0.000000 0.166146 + 2 H 0.000000 0.000000 1.737772 0.000000 0.000000 -0.166146 + 3 H 0.000000 0.000000 -5.634490 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4899155657958831 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4272768885 4.32D-04 3.54D-04 26.9 + 2 -1.4272768929 2.64D-06 1.97D-06 26.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.427276892877 + One-electron energy = -2.880734987608 + Two-electron energy = 0.815019913498 + Nuclear repulsion energy = 0.638438181233 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3915 + 2 -0.0804 + 3 0.2824 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.915192D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615078 1 H s 2 0.615078 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036266D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.824195D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.858509 1 H s 2 -0.858523 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.780207195776 0.000000000000 0.000000000000 + 0.000000000000 50.780207195776 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.608468 0.000000 + + 2 2 0 0 -2.061285 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061285 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.433206 -32.105830 50.385937 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.069461 0.000000 0.000000 0.167934 + 2 H 0.000000 0.000000 1.539145 0.000000 0.000000 -0.167933 + 3 H 0.000000 0.000000 -5.608606 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4272768928773840 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 26.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 26.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3713772554 5.31D-04 4.16D-04 26.9 + 2 -1.3713773056 3.12D-06 2.65D-06 26.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.371377305619 + One-electron energy = -2.760473946851 + Two-electron energy = 0.795136328584 + Nuclear repulsion energy = 0.593960312648 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3512 + 2 -0.0805 + 3 0.2181 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.512315D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632610 1 H s 2 0.632610 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045174D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999989 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.180712D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816142 1 H s 2 -0.816168 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.334287644359 0.000000000000 0.000000000000 + 0.000000000000 51.334287644359 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000058 5.585922 0.000000 + + 2 2 0 0 -2.058073 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058073 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391512 -31.854741 50.935716 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.229675 0.000000 0.000000 0.156760 + 2 H 0.000000 0.000000 1.356508 0.000000 0.000000 -0.156759 + 3 H 0.000000 0.000000 -5.586184 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3713773056188070 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3220792625 6.34D-04 4.80D-04 27.0 + 2 -1.3220793791 5.76D-06 5.71D-06 27.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.322079379097 + One-electron energy = -2.663212326873 + Two-electron energy = 0.780245655214 + Nuclear repulsion energy = 0.560887292563 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3175 + 2 -0.0805 + 3 0.1697 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.174790D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647497 1 H s 2 0.647498 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048929D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999981 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.696963D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.786896 1 H s 2 -0.786942 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.974259961940 0.000000000000 0.000000000000 + 0.000000000000 51.974259961940 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000086 5.563513 -0.000000 + + 2 2 0 0 -2.050089 -0.649514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050089 -0.649514 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375426 -31.607207 51.570719 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.384136 0.000000 0.000000 0.140461 + 2 H 0.000000 0.000000 1.179856 0.000000 0.000000 -0.140458 + 3 H 0.000000 0.000000 -5.563992 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3220793790966674 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2793298447 7.46D-04 5.48D-04 27.0 + 2 -1.2793300542 1.69D-07 1.35D-07 27.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.279330054212 + One-electron energy = -2.584005387846 + Two-electron energy = 0.769317101366 + Nuclear repulsion energy = 0.535358232269 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2888 + 2 -0.0805 + 3 0.1324 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.888196D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660048 1 H s 2 0.660058 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048076D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999966 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.323923D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765845 1 H s 2 -0.765918 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.684868502753 0.000000000000 0.000000000000 + 0.000000000000 52.684868502753 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000091 5.539795 0.000000 + + 2 2 0 0 -2.039221 -0.649506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039221 -0.649506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381671 -31.347950 52.275810 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.534914 0.000000 0.000000 0.122587 + 2 H 0.000000 0.000000 1.005740 0.000000 0.000000 -0.122582 + 3 H 0.000000 0.000000 -5.540654 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2793300542119408 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2428393720 8.66D-04 6.21D-04 27.0 + 2 -1.2428397068 7.42D-07 5.58D-07 27.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.242839706782 + One-electron energy = -2.519787448513 + Two-electron energy = 0.761616954689 + Nuclear repulsion energy = 0.515330787042 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2645 + 2 -0.0804 + 3 0.1032 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.644543D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670478 1 H s 2 0.670496 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043165D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999942 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.032253D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750356 1 H s 2 -0.750480 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.454174823466 0.000000000000 0.000000000000 + 0.000000000000 53.454174823466 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000106 5.513799 -0.000000 + + 2 2 0 0 -2.026997 -0.649491 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026997 -0.649491 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407005 -31.067679 53.039144 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.682647 0.000000 0.000000 0.105043 + 2 H 0.000000 0.000000 0.832662 0.000000 0.000000 -0.105031 + 3 H 0.000000 0.000000 -5.515309 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2428397067820480 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2120604208 9.92D-04 7.06D-04 27.1 + 2 -1.2120610081 1.35D-06 1.04D-06 27.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212061008092 + One-electron energy = -2.468205383811 + Two-electron energy = 0.756585103053 + Nuclear repulsion energy = 0.499559272666 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2438 + 2 -0.0803 + 3 0.0802 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.437698D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678995 1 H s 2 0.679027 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034623D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999903 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.018413D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738822 1 H s 2 -0.739029 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.272185357132 0.000000000000 0.000000000000 + 0.000000000000 54.272185357132 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000108 5.484650 -0.000000 + + 2 2 0 0 -2.014583 -0.649465 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014583 -0.649465 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447308 -30.759224 53.850803 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.827579 0.000000 0.000000 0.088874 + 2 H 0.000000 0.000000 0.659687 0.000000 0.000000 -0.088853 + 3 H 0.000000 0.000000 -5.487266 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2120610080918035 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1863071721 1.12D-03 8.09D-04 27.1 + 2 -1.1863079603 1.94D-06 1.54D-06 27.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186307960305 + One-electron energy = -2.427346737199 + Two-electron energy = 0.753800500771 + Nuclear repulsion energy = 0.487238276122 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2262 + 2 -0.0802 + 3 0.0618 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.262381D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685813 1 H s 2 0.685870 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022730D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999837 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.181683D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730177 1 H s 2 -0.730519 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.130561659569 0.000000000000 0.000000000000 + 0.000000000000 55.130561659569 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000084 5.451446 -0.000000 + + 2 2 0 0 -2.002794 -0.649424 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002794 -0.649424 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.498165 -30.416669 54.702514 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.969822 0.000000 0.000000 0.074556 + 2 H 0.000000 0.000000 0.486100 0.000000 0.000000 -0.074520 + 3 H 0.000000 0.000000 -5.455922 0.000000 0.000000 -0.000036 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1863079603054221 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1648769981 1.25D-03 9.10D-04 27.1 + 2 -1.1648780223 2.50D-06 2.06D-06 27.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164878022254 + One-electron energy = -2.395675868381 + Two-electron energy = 0.752958138315 + Nuclear repulsion energy = 0.477839707812 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2114 + 2 -0.0801 + 3 0.0471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.114104D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691143 1 H s 2 0.691244 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007504D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999729 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.706222D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723671 1 H s 2 -0.724235 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.022424194900 0.000000000000 0.000000000000 + 0.000000000000 56.022424194900 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000021 5.413167 -0.000000 + + 2 2 0 0 -1.992153 -0.649356 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992153 -0.649356 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.555191 -30.035414 55.587452 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.109395 0.000000 0.000000 0.062176 + 2 H 0.000000 0.000000 0.311360 0.000000 0.000000 -0.062114 + 3 H 0.000000 0.000000 -5.420755 0.000000 0.000000 -0.000061 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1648780222539288 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471271408 1.37D-03 1.01D-03 27.2 + 2 -1.1471284335 3.09D-06 2.64D-06 27.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147128433491 + One-electron energy = -2.372008946502 + Two-electron energy = 0.753855504249 + Nuclear repulsion energy = 0.471025008761 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1989 + 2 -0.0799 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989231D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695185 1 H s 2 0.695356 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988481D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999551 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.515048D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718744 1 H s 2 -0.719672 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.941575920506 0.000000000000 0.000000000000 + 0.000000000000 56.941575920506 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000096 5.368542 -0.000000 + + 2 2 0 0 -1.982950 -0.649248 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982950 -0.649248 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614458 -29.612305 56.499468 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.246202 0.000000 0.000000 0.051614 + 2 H 0.000000 0.000000 0.135114 0.000000 0.000000 -0.051510 + 3 H 0.000000 0.000000 -5.381317 0.000000 0.000000 -0.000103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471284334913652 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1325071832 1.49D-03 1.09D-03 27.2 + 2 -1.1325087758 3.84D-06 3.41D-06 27.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132508775772 + One-electron energy = -2.355497305362 + Two-electron energy = 0.756389621912 + Nuclear repulsion energy = 0.466598907679 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1885 + 2 -0.0796 + 3 0.0255 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.884994D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698106 1 H s 2 0.698395 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964527D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999256 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.553935D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714953 1 H s 2 -0.716477 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.879893891060 0.000000000000 0.000000000000 + 0.000000000000 57.879893891060 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000274 5.315771 -0.000000 + + 2 2 0 0 -1.975307 -0.649079 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975307 -0.649079 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672861 -29.145404 57.430500 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.379888 0.000000 0.000000 0.042692 + 2 H 0.000000 0.000000 -0.042709 0.000000 0.000000 -0.042519 + 3 H 0.000000 0.000000 -5.337179 0.000000 0.000000 -0.000173 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1325087757717280 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1205589421 1.61D-03 1.18D-03 27.3 + 2 -1.1205608791 4.79D-06 4.41D-06 27.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120560879110 + One-electron energy = -2.345610879047 + Two-electron energy = 0.760563110926 + Nuclear repulsion energy = 0.464486889012 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1799 + 2 -0.0793 + 3 0.0179 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.799474D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700029 1 H s 2 0.700516 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.933638D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998766 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.787174D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711916 1 H s 2 -0.714420 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.822371410902 0.000000000000 0.000000000000 + 0.000000000000 58.822371410902 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000487 5.252017 -0.000000 + + 2 2 0 0 -1.969242 -0.648818 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969242 -0.648818 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728365 -28.633274 58.365660 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.509596 0.000000 0.000000 0.035248 + 2 H 0.000000 0.000000 -0.221796 0.000000 0.000000 -0.034956 + 3 H 0.000000 0.000000 -5.287799 0.000000 0.000000 -0.000292 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1205608791097932 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1109644376 1.80D-03 1.31D-03 27.3 + 2 -1.1109669802 7.06D-06 6.70D-06 27.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110966980159 + One-electron energy = -2.342941000802 + Two-electron energy = 0.766860975589 + Nuclear repulsion energy = 0.465113045054 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1732 + 2 -0.0789 + 3 0.0120 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.732283D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700974 1 H s 2 0.701807 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.892242D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997916 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.202258D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713415 2 H s 1 0.709244 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.653253739833 0.000000000000 0.000000000000 + 0.000000000000 59.653253739833 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000614 5.167090 -0.000000 + + 2 2 0 0 -1.964759 -0.648412 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964759 -0.648412 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780057 -28.025176 59.190091 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.630299 0.000000 0.000000 0.029177 + 2 H 0.000000 0.000000 -0.402714 0.000000 0.000000 -0.028670 + 3 H 0.000000 0.000000 -5.227585 0.000000 0.000000 -0.000507 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1109669801587811 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1032064182 2.00D-03 1.45D-03 27.3 + 2 -1.1032097909 1.07D-05 1.04D-05 27.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103209790882 + One-electron energy = -2.346438900390 + Two-electron energy = 0.775142888227 + Nuclear repulsion energy = 0.468086221281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1682 + 2 -0.0784 + 3 0.0078 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.681879D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700900 1 H s 2 0.702347 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.835898D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996438 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.833832D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713435 2 H s 1 0.706463 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.478702403410 0.000000000000 0.000000000000 + 0.000000000000 60.478702403410 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000383 5.059172 -0.000000 + + 2 2 0 0 -1.961711 -0.647806 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961711 -0.647806 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829503 -27.392508 60.009131 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.746429 0.000000 0.000000 0.024213 + 2 H 0.000000 0.000000 -0.584443 0.000000 0.000000 -0.023301 + 3 H 0.000000 0.000000 -5.161987 0.000000 0.000000 -0.000912 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1032097908823970 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0971073895 2.35D-03 1.69D-03 27.4 + 2 -1.0971124879 1.14D-05 8.10D-06 27.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097112487890 + One-electron energy = -2.357309710404 + Two-electron energy = 0.786224870785 + Nuclear repulsion energy = 0.473972351729 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1651 + 2 -0.0776 + 3 0.0056 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.651013D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699420 1 H s 2 0.702034 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.759303D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993694 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.645991D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714746 2 H s 1 0.702870 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.200613526919 0.000000000000 0.000000000000 + 0.000000000000 61.200613526919 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000963 4.907494 0.000000 + + 2 2 0 0 -1.960208 -0.646910 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960208 -0.646910 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878820 -26.714897 60.725437 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.853665 0.000000 0.000000 0.020230 + 2 H 0.000000 0.000000 -0.767277 0.000000 0.000000 -0.018495 + 3 H 0.000000 0.000000 -5.086387 0.000000 0.000000 -0.001735 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0971124878898380 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0925719932 2.96D-03 2.09D-03 27.4 + 2 -1.0925814216 3.18D-05 2.25D-05 27.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092581421635 + One-electron energy = -2.377255529616 + Two-electron energy = 0.801328022287 + Nuclear repulsion energy = 0.483346085693 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1647 + 2 -0.0766 + 3 0.0064 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.647107D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700523 2 H s 1 0.695394 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.658357D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988033 3 H s 1 -0.175125 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.383380D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718010 2 H s 1 0.696976 1 H s + 3 0.153840 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.775579688009 0.000000000000 0.000000000000 + 0.000000000000 61.775579688009 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004978 4.670675 0.000000 + + 2 2 0 0 -1.960673 -0.645618 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960673 -0.645618 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931282 -26.032059 61.295939 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.950296 0.000000 0.000000 0.017031 + 2 H 0.000000 0.000000 -0.951920 0.000000 0.000000 -0.013405 + 3 H 0.000000 0.000000 -4.998376 0.000000 0.000000 -0.003626 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0925814216353242 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0902393557 3.94D-03 2.84D-03 27.5 + 2 -1.0902648578 1.66D-04 1.19D-04 27.5 + 3 -1.0902649062 3.68D-06 2.92D-06 27.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090264906170 + One-electron energy = -2.412835504155 + Two-electron energy = 0.824579751250 + Nuclear repulsion energy = 0.497990846735 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1703 + 2 -0.0755 + 3 0.0138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.702668D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696450 2 H s 1 0.683685 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.548311D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.972225 3 H s 1 -0.256503 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.376220D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725327 2 H s 1 0.683220 1 H s + 3 0.222767 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.949353423250 0.000000000000 0.000000000000 + 0.000000000000 61.949353423250 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015439 4.181460 0.000000 + + 2 2 0 0 -1.965366 -0.643862 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965366 -0.643862 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.981398 -25.463812 61.468363 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.024374 0.000000 0.000000 0.014447 + 2 H 0.000000 0.000000 -1.137522 0.000000 0.000000 -0.004987 + 3 H 0.000000 0.000000 -4.886852 0.000000 0.000000 -0.009460 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0902649061695078 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2920727582 1.97D-04 1.66D-04 27.5 + 2 -1.2920727778 3.74D-06 3.73D-06 27.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.292072777814 + One-electron energy = -2.563639151821 + Two-electron energy = 0.750746771546 + Nuclear repulsion energy = 0.520819602462 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2973 + 2 -0.0802 + 3 0.1431 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.973194D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656359 2 H s 3 0.656355 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021195D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.430870D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771800 2 H s 3 -0.771792 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.015277101313 0.000000000000 0.000000000000 + 0.000000000000 61.015277101313 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.036827 0.000000 + + 2 2 0 0 -2.042830 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042830 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377505 -37.094405 60.541540 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.036969 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.304711 0.000000 0.000000 0.128241 + 3 H 0.000000 0.000000 -4.732258 0.000000 0.000000 -0.128243 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2920727778137973 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3423962218 1.76D-04 1.40D-04 27.5 + 2 -1.3423962362 1.03D-06 9.87D-07 27.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.342396236210 + One-electron energy = -2.661609487333 + Two-electron energy = 0.765795936015 + Nuclear repulsion energy = 0.553417315107 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3313 + 2 -0.0802 + 3 0.1888 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.312530D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641423 2 H s 3 0.641423 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021320D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.888257D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798236 2 H s 3 -0.798229 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.002921557943 0.000000000000 0.000000000000 + 0.000000000000 60.002921557943 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000014 -6.046687 0.000000 + + 2 2 0 0 -2.053955 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053955 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379450 -37.212787 59.537044 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.046763 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.491711 0.000000 0.000000 0.147793 + 3 H 0.000000 0.000000 -4.555052 0.000000 0.000000 -0.147794 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3423962362102166 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000064245 1.38D-04 1.08D-04 27.6 + 2 -1.4000064326 6.27D-07 4.46D-07 27.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400006432622 + One-electron energy = -2.780801709016 + Two-electron energy = 0.785176501168 + Nuclear repulsion energy = 0.595618775226 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3715 + 2 -0.0802 + 3 0.2495 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.714930D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623736 2 H s 3 0.623736 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016200D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.495129D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836354 2 H s 3 -0.836351 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.391007101332 0.000000000000 0.000000000000 + 0.000000000000 59.391007101332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000008 -6.071722 0.000000 + + 2 2 0 0 -2.060491 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060491 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410138 -37.515735 58.929881 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071759 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.688569 0.000000 0.000000 0.163627 + 3 H 0.000000 0.000000 -4.383190 0.000000 0.000000 -0.163627 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000064326221469 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4612368068 5.77D-05 4.76D-05 27.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.461236806761 + One-electron energy = -2.921312660707 + Two-electron energy = 0.809053345030 + Nuclear repulsion energy = 0.651022508916 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4179 + 2 -0.0801 + 3 0.3285 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.179217D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603937 2 H s 3 0.603937 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006054D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.284994D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.891465 2 H s 3 -0.891464 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.202643410965 0.000000000000 0.000000000000 + 0.000000000000 59.202643410965 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.111709 0.000000 + + 2 2 0 0 -2.060131 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060131 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.469097 -38.002685 58.742980 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.111725 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.891131 0.000000 0.000000 0.169413 + 3 H 0.000000 0.000000 -4.220594 0.000000 0.000000 -0.169413 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4612368067606532 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5254086746 2.59D-05 2.00D-05 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.525408674560 + One-electron energy = -3.101417181353 + Two-electron energy = 0.840638524376 + Nuclear repulsion energy = 0.735369982417 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4765 + 2 -0.0799 + 3 0.4411 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.764620D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580930 2 H s 3 0.580930 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.991373D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.411035D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.982063 2 H s 3 -0.982063 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.995570068176 0.000000000000 0.000000000000 + 0.000000000000 58.995570068176 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.145974 0.000000 + + 2 2 0 0 -2.050651 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050651 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.559638 -38.422602 58.537514 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.145982 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.104004 0.000000 0.000000 0.153153 + 3 H 0.000000 0.000000 -4.041978 0.000000 0.000000 -0.153153 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5254086745604691 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5783239622 4.16D-05 4.12D-05 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578323962158 + One-electron energy = -3.350909742672 + Two-electron energy = 0.884871731139 + Nuclear repulsion energy = 0.887714049376 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5571 + 2 -0.0797 + 3 0.6187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.570616D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554688 2 H s 3 0.554688 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974048D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.187182D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.154811 2 H s 3 -1.154810 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.035095624277 0.000000000000 0.000000000000 + 0.000000000000 57.035095624277 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.081018 0.000000 + + 2 2 0 0 -2.029305 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029305 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.681772 -37.628352 56.592261 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.081023 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.290843 0.000000 0.000000 0.069496 + 3 H 0.000000 0.000000 -3.790180 0.000000 0.000000 -0.069496 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5783239621575165 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840864309 1.28D-05 1.14D-05 27.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086430939 + One-electron energy = -3.427822120655 + Two-electron energy = 0.889752187360 + Nuclear repulsion energy = 0.953983502355 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907002D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545738 2 H s 3 0.545738 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961453D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.018820D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247680 2 H s 3 -1.247680 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.563879869689 0.000000000000 0.000000000000 + 0.000000000000 62.563879869689 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.386194 -0.000000 + + 2 2 0 0 -2.019618 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019618 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726254 -41.433015 62.078119 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.386196 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.521206 0.000000 0.000000 -0.001228 + 3 H 0.000000 0.000000 -3.864989 0.000000 0.000000 0.001228 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840864309394493 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 27.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 27.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876600 3.40D-05 3.33D-05 27.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087660028 + One-electron energy = -3.404803131717 + Two-electron energy = 0.878866105017 + Nuclear repulsion energy = 0.941849366672 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7003 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901005D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545888 2 H s 3 0.545888 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956704D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.003445D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.245892 2 H s 3 -1.245892 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.283779572767 0.000000000000 0.000000000000 + 0.000000000000 69.283779572767 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.725047 -0.000000 + + 2 2 0 0 -2.019790 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019790 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725503 -45.875784 68.745843 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.725047 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.689303 0.000000 0.000000 0.000299 + 3 H 0.000000 0.000000 -4.035744 0.000000 0.000000 -0.000299 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876600278508 + neb: sum0a,sum0b,sum0,sum0_old= 1.1588749967266660E-002 1.2984328119658590E-002 1.2984328119658590E-002 1.1588749967266660E-002 1 F 5.0000000000000010E-002 + neb: ||,= 0.14392837061692001 0.47853881941102960 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.47853881941102960 1.2984328119658590E-002 1.1588749967266660E-002 + neb: ||,= 3.4726147260612274E-003 1.1588749967266660E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877384 2.18D-05 2.10D-05 28.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738437 + One-electron energy = -3.406470294004 + Two-electron energy = 0.879578567062 + Nuclear repulsion energy = 0.942803988505 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902202D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545858 1 H s 2 0.545858 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956972D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006514D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246249 1 H s 2 -1.246249 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.834642113098 0.000000000000 0.000000000000 + 0.000000000000 68.834642113098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.702957 0.000000 + + 2 2 0 0 -2.019756 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019756 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725654 -45.579161 68.300193 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024434 0.000000 0.000000 -0.000005 + 2 H 0.000000 0.000000 2.678524 0.000000 0.000000 0.000005 + 3 H 0.000000 0.000000 -6.702957 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877384368826 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877368 2.60D-05 2.36D-05 28.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736755 + One-electron energy = -3.429539085075 + Two-electron energy = 0.891115228566 + Nuclear repulsion energy = 0.954336119754 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901913D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545865 1 H s 2 0.545865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962313D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005775D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246163 1 H s 2 -1.246163 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.648764251326 0.000000000000 0.000000000000 + 0.000000000000 61.648764251326 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.338463 -0.000000 + + 2 2 0 0 -2.019764 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019764 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725615 -40.825653 61.170108 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842251 0.000000 0.000000 0.000068 + 2 H 0.000000 0.000000 2.496213 0.000000 0.000000 -0.000068 + 3 H 0.000000 0.000000 -6.338465 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877367549049 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840854789 5.40D-05 5.39D-05 28.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584085478865 + One-electron energy = -3.459758466766 + Two-electron energy = 0.905522931363 + Nuclear repulsion energy = 0.970150056538 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5909 + 2 -0.0797 + 3 0.7023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.908573D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545699 1 H s 2 0.545699 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969532D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.022864D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248149 1 H s 2 -1.248150 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.319815748436 0.000000000000 0.000000000000 + 0.000000000000 54.319815748436 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.943962 0.000000 + + 2 2 0 0 -2.019573 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019573 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726442 -35.980260 53.898063 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.643527 0.000000 0.000000 -0.001630 + 2 H 0.000000 0.000000 2.300440 0.000000 0.000000 0.001630 + 3 H 0.000000 0.000000 -5.943967 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840854788653371 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5451239210 2.00D-04 1.89D-04 28.2 + 2 -1.5451238998 1.53D-06 1.44D-06 28.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.545123899821 + One-electron energy = -3.199875655754 + Two-electron energy = 0.867048873988 + Nuclear repulsion energy = 0.787702881944 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4992 + 2 -0.0800 + 3 0.4886 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.992497D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.572813 1 H s 2 0.572813 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997707D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.885946D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.024744 1 H s 2 -1.024746 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.174021538171 0.000000000000 0.000000000000 + 0.000000000000 52.174021538171 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.781741 0.000000 + + 2 2 0 0 -2.045193 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045193 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.595684 -34.078275 51.768930 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.792476 0.000000 0.000000 0.138303 + 2 H 0.000000 0.000000 1.989288 0.000000 0.000000 -0.138303 + 3 H 0.000000 0.000000 -5.781764 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5451238998211103 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4820007151 3.16D-04 2.74D-04 28.2 + 2 -1.4820007112 2.37D-06 2.03D-06 28.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.482000711240 + One-electron energy = -3.004721594719 + Two-electron energy = 0.833378340227 + Nuclear repulsion energy = 0.689342543252 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4352 + 2 -0.0802 + 3 0.3604 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.352434D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596850 1 H s 2 0.596850 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017843D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.603712D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.915608 1 H s 2 -0.915613 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.283801336242 0.000000000000 0.000000000000 + 0.000000000000 52.283801336242 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.741250 -0.000000 + + 2 2 0 0 -2.058198 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058198 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494821 -33.611997 51.877857 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.973837 0.000000 0.000000 0.167554 + 2 H 0.000000 0.000000 1.767465 0.000000 0.000000 -0.167553 + 3 H 0.000000 0.000000 -5.741302 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4820007112404388 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4219470240 4.17D-04 3.42D-04 28.2 + 2 -1.4219470506 2.49D-06 1.78D-06 28.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.421947050558 + One-electron energy = -2.859289094181 + Two-electron energy = 0.808303885916 + Nuclear repulsion energy = 0.629038157707 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3875 + 2 -0.0803 + 3 0.2757 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.875365D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616788 1 H s 2 0.616789 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031184D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.757307D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.853918 1 H s 2 -0.853928 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.642751435101 0.000000000000 0.000000000000 + 0.000000000000 52.642751435101 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.712562 -0.000000 + + 2 2 0 0 -2.061247 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061247 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428284 -33.283944 52.234020 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.137389 0.000000 0.000000 0.167286 + 2 H 0.000000 0.000000 1.575276 0.000000 0.000000 -0.167286 + 3 H 0.000000 0.000000 -5.712665 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4219470505577378 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3671243439 5.13D-04 4.03D-04 28.3 + 2 -1.3671244636 3.51D-06 3.18D-06 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.367124463647 + One-electron energy = -2.742503766723 + Two-electron energy = 0.789140116284 + Nuclear repulsion energy = 0.586239186792 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3483 + 2 -0.0804 + 3 0.2136 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.482700D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633913 1 H s 2 0.633916 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039271D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.136225D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813371 1 H s 2 -0.813387 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.120677521596 0.000000000000 0.000000000000 + 0.000000000000 53.120677521596 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.686166 -0.000000 + + 2 2 0 0 -2.057572 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057572 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389250 -32.984061 52.708236 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.293381 0.000000 0.000000 0.155563 + 2 H 0.000000 0.000000 1.392982 0.000000 0.000000 -0.155562 + 3 H 0.000000 0.000000 -5.686363 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3671244636465243 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3183977460 6.14D-04 4.65D-04 28.3 + 2 -1.3183979319 7.71D-06 7.69D-06 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318397931926 + One-electron energy = -2.647033070253 + Two-electron energy = 0.774669497041 + Nuclear repulsion energy = 0.553965641287 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3150 + 2 -0.0804 + 3 0.1663 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.149933D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648591 1 H s 2 0.648599 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042673D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.663206D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.784952 1 H s 2 -0.784980 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.685571588453 0.000000000000 0.000000000000 + 0.000000000000 53.685571588453 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.659451 0.000000 + + 2 2 0 0 -2.049294 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049294 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374991 -32.682788 53.268744 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.445218 0.000000 0.000000 0.139048 + 2 H 0.000000 0.000000 1.214599 0.000000 0.000000 -0.139046 + 3 H 0.000000 0.000000 -5.659817 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3183979319258987 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2760791815 7.22D-04 5.30D-04 28.3 + 2 -1.2760794014 6.58D-06 6.57D-06 28.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276079401361 + One-electron energy = -2.569090703567 + Two-electron energy = 0.764060454266 + Nuclear repulsion energy = 0.528950847940 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2866 + 2 -0.0804 + 3 0.1297 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.866440D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660994 1 H s 2 0.661005 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041855D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.296871D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764391 1 H s 2 -0.764443 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.319438987835 0.000000000000 0.000000000000 + 0.000000000000 54.319438987835 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.631127 -0.000000 + + 2 2 0 0 -2.038236 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038236 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.383014 -32.366281 53.897690 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.593821 0.000000 0.000000 0.121106 + 2 H 0.000000 0.000000 1.037974 0.000000 0.000000 -0.121101 + 3 H 0.000000 0.000000 -5.631795 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2760794013608669 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2399746762 8.39D-04 6.00D-04 28.4 + 2 -1.2399750129 7.32D-07 5.60D-07 28.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.239975012881 + One-electron energy = -2.505935162804 + Two-electron energy = 0.756637762035 + Nuclear repulsion energy = 0.509322387887 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2625 + 2 -0.0804 + 3 0.1010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.625271D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671295 1 H s 2 0.671309 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037281D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.010028D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749243 1 H s 2 -0.749338 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.008539934053 0.000000000000 0.000000000000 + 0.000000000000 55.008539934053 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.600241 0.000000 + + 2 2 0 0 -2.025911 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025911 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409940 -32.025232 54.581440 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.739437 0.000000 0.000000 0.103589 + 2 H 0.000000 0.000000 0.862002 0.000000 0.000000 -0.103579 + 3 H 0.000000 0.000000 -5.601440 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2399750128812166 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2095584356 9.60D-04 6.84D-04 28.4 + 2 -1.2095589219 1.30D-06 9.85D-07 28.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209558921888 + One-electron energy = -2.455323870142 + Two-electron energy = 0.751864829686 + Nuclear repulsion energy = 0.493900118568 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2421 + 2 -0.0803 + 3 0.0783 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.420605D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679691 1 H s 2 0.679717 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029329D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999922 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.833379D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737969 1 H s 2 -0.738132 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.741565214058 0.000000000000 0.000000000000 + 0.000000000000 55.741565214058 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000072 5.565919 0.000000 + + 2 2 0 0 -2.013474 -0.649477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013474 -0.649477 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451438 -31.652193 55.308774 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.882138 0.000000 0.000000 0.087515 + 2 H 0.000000 0.000000 0.685900 0.000000 0.000000 -0.087497 + 3 H 0.000000 0.000000 -5.568038 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2095589218878815 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1841487748 1.08D-03 7.84D-04 28.4 + 2 -1.1841494446 1.85D-06 1.41D-06 28.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184149444581 + One-electron energy = -2.415392021115 + Two-electron energy = 0.749331640786 + Nuclear repulsion energy = 0.481910935748 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2247 + 2 -0.0802 + 3 0.0603 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.247280D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686397 1 H s 2 0.686445 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018324D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999866 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.026430D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729535 1 H s 2 -0.729812 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.509426012316 0.000000000000 0.000000000000 + 0.000000000000 56.509426012316 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.527281 0.000000 + + 2 2 0 0 -2.001728 -0.649442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001728 -0.649442 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.503094 -31.241280 56.070673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.021926 0.000000 0.000000 0.073333 + 2 H 0.000000 0.000000 0.509059 0.000000 0.000000 -0.073301 + 3 H 0.000000 0.000000 -5.530985 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1841494445814560 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1630424710 1.21D-03 8.81D-04 28.5 + 2 -1.1630433565 2.36D-06 1.84D-06 28.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163043356474 + One-electron energy = -2.384624433580 + Two-electron energy = 0.748738218409 + Nuclear repulsion energy = 0.472842858698 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2101 + 2 -0.0800 + 3 0.0458 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.100849D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691628 1 H s 2 0.691714 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004281D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999773 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.575219D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723207 1 H s 2 -0.723673 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.305302170934 0.000000000000 0.000000000000 + 0.000000000000 57.305302170934 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000022 5.483392 -0.000000 + + 2 2 0 0 -1.991177 -0.649383 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991177 -0.649383 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560446 -30.788479 56.860370 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.158760 0.000000 0.000000 0.061105 + 2 H 0.000000 0.000000 0.331045 0.000000 0.000000 -0.061050 + 3 H 0.000000 0.000000 -5.489806 0.000000 0.000000 -0.000055 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1630433564735423 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1455909551 1.33D-03 9.74D-04 28.5 + 2 -1.1455920856 2.88D-06 2.34D-06 28.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145592085570 + One-electron energy = -2.361834367497 + Two-electron energy = 0.749881570762 + Nuclear repulsion energy = 0.466360711164 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1978 + 2 -0.0799 + 3 0.0340 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.977651D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695588 1 H s 2 0.695736 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986737D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999615 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.403578D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718433 1 H s 2 -0.719218 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.124474423822 0.000000000000 0.000000000000 + 0.000000000000 58.124474423822 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000144 5.433141 -0.000000 + + 2 2 0 0 -1.982091 -0.649287 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982091 -0.649287 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619563 -30.291938 57.673182 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.292567 0.000000 0.000000 0.050697 + 2 H 0.000000 0.000000 0.151599 0.000000 0.000000 -0.050605 + 3 H 0.000000 0.000000 -5.444166 0.000000 0.000000 -0.000093 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1455920855703574 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1312288861 1.44D-03 1.06D-03 28.5 + 2 -1.1312302854 3.78D-06 3.14D-06 28.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131230285431 + One-electron energy = -2.346136656777 + Two-electron energy = 0.752650065335 + Nuclear repulsion energy = 0.462256306011 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1875 + 2 -0.0796 + 3 0.0246 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.874803D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698452 1 H s 2 0.698707 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964529D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999350 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.457027D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714775 1 H s 2 -0.716095 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.963740823957 0.000000000000 0.000000000000 + 0.000000000000 58.963740823957 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000333 5.375033 -0.000000 + + 2 2 0 0 -1.974568 -0.649133 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974568 -0.649133 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677435 -29.752357 58.505932 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.423209 0.000000 0.000000 0.041919 + 2 H 0.000000 0.000000 -0.029335 0.000000 0.000000 -0.041763 + 3 H 0.000000 0.000000 -5.393874 0.000000 0.000000 -0.000156 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1312302854308951 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1194807145 1.56D-03 1.14D-03 28.6 + 2 -1.1194824310 4.78D-06 4.18D-06 28.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119482430957 + One-electron energy = -2.336925939309 + Two-electron energy = 0.757021798815 + Nuclear repulsion energy = 0.460421709537 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1790 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790222D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700349 1 H s 2 0.700785 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935611D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998902 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.699028D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711856 1 H s 2 -0.714069 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.818800945668 0.000000000000 0.000000000000 + 0.000000000000 59.818800945668 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000571 5.306816 -0.000000 + + 2 2 0 0 -1.968601 -0.648890 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968601 -0.648890 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732191 -29.173360 59.354353 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.550326 0.000000 0.000000 0.034594 + 2 H 0.000000 0.000000 -0.211457 0.000000 0.000000 -0.034329 + 3 H 0.000000 0.000000 -5.338869 0.000000 0.000000 -0.000265 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1194824309572673 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100284265 1.74D-03 1.27D-03 28.6 + 2 -1.1100308021 6.84D-06 6.27D-06 28.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110030802057 + One-electron energy = -2.334594148232 + Two-electron energy = 0.763380744094 + Nuclear repulsion energy = 0.461182602081 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1723 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723404D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701310 1 H s 2 0.702063 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896591D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998125 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.116164D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713050 2 H s 1 0.709310 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.595217523115 0.000000000000 0.000000000000 + 0.000000000000 60.595217523115 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000757 5.219967 -0.000000 + + 2 2 0 0 -1.964180 -0.648510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964180 -0.648510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782963 -28.516677 60.124741 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.669658 0.000000 0.000000 0.028618 + 2 H 0.000000 0.000000 -0.394829 0.000000 0.000000 -0.028158 + 3 H 0.000000 0.000000 -5.274830 0.000000 0.000000 -0.000460 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100308020571137 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1023810829 1.94D-03 1.41D-03 28.7 + 2 -1.1023842301 1.04D-05 9.87D-06 28.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102384230128 + One-electron energy = -2.338363033302 + Two-electron energy = 0.771700392993 + Nuclear repulsion energy = 0.464278410181 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0069 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.672941D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701298 1 H s 2 0.702615 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.842874D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996763 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.940702D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713018 2 H s 1 0.706683 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.370638875392 0.000000000000 0.000000000000 + 0.000000000000 61.370638875392 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000635 5.111313 -0.000000 + + 2 2 0 0 -1.961166 -0.647934 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961166 -0.647934 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831305 -27.836215 60.894142 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.784547 0.000000 0.000000 0.023741 + 2 H 0.000000 0.000000 -0.578980 0.000000 0.000000 -0.022913 + 3 H 0.000000 0.000000 -5.205568 0.000000 0.000000 -0.000828 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1023842301277953 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963243760 2.27D-03 1.62D-03 28.7 + 2 -1.0963291225 1.08D-05 7.65D-06 28.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096329122465 + One-electron energy = -2.349051683642 + Two-electron energy = 0.782620338364 + Nuclear repulsion energy = 0.470102222813 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.640976D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699976 1 H s 2 0.702358 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.768615D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994250 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.596566D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714198 2 H s 1 0.703332 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.085012757588 0.000000000000 0.000000000000 + 0.000000000000 62.085012757588 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000379 4.963491 0.000000 + + 2 2 0 0 -1.959627 -0.647076 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959627 -0.647076 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879424 -27.128493 61.602970 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.892329 0.000000 0.000000 0.019820 + 2 H 0.000000 0.000000 -0.764003 0.000000 0.000000 -0.018249 + 3 H 0.000000 0.000000 -5.128326 0.000000 0.000000 -0.001571 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963291224649683 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917484490 2.84D-03 2.01D-03 28.7 + 2 -1.0917571568 3.04D-05 2.15D-05 28.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091757156770 + One-electron energy = -2.368209567041 + Two-electron energy = 0.797256110009 + Nuclear repulsion energy = 0.479196300261 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1634 + 2 -0.0767 + 3 0.0049 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.633953D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700992 2 H s 1 0.696358 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.669878D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989150 3 H s 1 -0.167290 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.945699D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717190 2 H s 1 0.697937 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.696937364711 0.000000000000 0.000000000000 + 0.000000000000 62.696937364711 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003820 4.739497 0.000000 + + 2 2 0 0 -1.959919 -0.645834 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959919 -0.645834 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930796 -26.426376 62.210143 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.991476 0.000000 0.000000 0.016666 + 2 H 0.000000 0.000000 -0.950809 0.000000 0.000000 -0.013418 + 3 H 0.000000 0.000000 -5.040667 0.000000 0.000000 -0.003248 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917571567703610 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0891021156 3.95D-03 2.85D-03 28.8 + 2 -1.0891282385 1.97D-04 1.41D-04 28.8 + 3 -1.0891282998 3.45D-06 2.76D-06 28.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089128299788 + One-electron energy = -2.401368678407 + Two-electron energy = 0.819116142658 + Nuclear repulsion energy = 0.493124235960 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1678 + 2 -0.0756 + 3 0.0111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.678346D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697374 2 H s 1 0.686316 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.555450D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975664 3 H s 1 -0.241742 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.105392D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723805 2 H s 1 0.685958 1 H s + 3 0.210305 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 63.023599247973 0.000000000000 0.000000000000 + 0.000000000000 63.023599247973 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013129 4.301919 0.000000 + + 2 2 0 0 -1.963858 -0.644110 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963858 -0.644110 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983621 -25.832616 62.534269 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.074129 0.000000 0.000000 0.014093 + 2 H 0.000000 0.000000 -1.140792 0.000000 0.000000 -0.005923 + 3 H 0.000000 0.000000 -4.933337 0.000000 0.000000 -0.008171 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0891282997884195 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2881804738 1.83D-04 1.36D-04 28.8 + 2 -1.2881804908 2.58D-06 2.58D-06 28.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288180490814 + One-electron energy = -2.551647529076 + Two-electron energy = 0.747368121599 + Nuclear repulsion energy = 0.516098916663 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2947 + 2 -0.0802 + 3 0.1398 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.947160D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657494 2 H s 3 0.657494 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018337D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.397726D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.769964 2 H s 3 -0.769954 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.162759847982 0.000000000000 0.000000000000 + 0.000000000000 62.162759847982 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000018 -6.093638 0.000000 + + 2 2 0 0 -2.041755 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041755 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378673 -37.783344 61.680113 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093761 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317831 0.000000 0.000000 0.126543 + 3 H 0.000000 0.000000 -4.775930 0.000000 0.000000 -0.126545 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2881804908144556 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3410715504 2.20D-04 1.65D-04 28.9 + 2 -1.3410715730 1.09D-06 1.02D-06 28.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341071572958 + One-electron energy = -2.653418153304 + Two-electron energy = 0.762619591763 + Nuclear repulsion energy = 0.549726988583 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3303 + 2 -0.0802 + 3 0.1875 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.303494D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641823 2 H s 3 0.641822 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018078D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.875440D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797468 2 H s 3 -0.797464 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.330738446786 0.000000000000 0.000000000000 + 0.000000000000 61.330738446786 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.117401 0.000000 + + 2 2 0 0 -2.053727 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053727 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379051 -38.072782 60.854552 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.117461 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.522572 0.000000 0.000000 0.147341 + 3 H 0.000000 0.000000 -4.594889 0.000000 0.000000 -0.147342 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3410715729579192 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000736997 1.52D-04 1.19D-04 28.9 + 2 -1.4000737095 6.78D-07 4.87D-07 28.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400073709528 + One-electron energy = -2.776453766475 + Two-electron energy = 0.782966919191 + Nuclear repulsion energy = 0.593413137756 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3715 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715413D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623716 2 H s 3 0.623715 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013614D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.495897D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836405 2 H s 3 -0.836402 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.480704880947 0.000000000000 0.000000000000 + 0.000000000000 60.480704880947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.130861 0.000000 + + 2 2 0 0 -2.060494 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060494 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410188 -38.237307 60.011118 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.130891 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.718341 0.000000 0.000000 0.163640 + 3 H 0.000000 0.000000 -4.412550 0.000000 0.000000 -0.163641 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000737095275941 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4601249783 2.38D-05 1.94D-05 28.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460124978264 + One-electron energy = -2.917060483456 + Two-electron energy = 0.807828262235 + Nuclear repulsion energy = 0.649107242956 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4170 + 2 -0.0801 + 3 0.3269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.170235D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604310 2 H s 3 0.604310 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005489D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.268816D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890270 2 H s 3 -0.890268 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.579694404451 0.000000000000 0.000000000000 + 0.000000000000 59.579694404451 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.131248 0.000000 + + 2 2 0 0 -2.060208 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060208 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467802 -38.241895 59.117103 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131264 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897619 0.000000 0.000000 0.169446 + 3 H 0.000000 0.000000 -4.233645 0.000000 0.000000 -0.169446 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4601249782642882 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 28.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 28.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5216323315 3.02D-05 2.54D-05 29.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521632331542 + One-electron energy = -3.090933079240 + Two-electron energy = 0.839366444309 + Nuclear repulsion energy = 0.729934303389 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4725 + 2 -0.0799 + 3 0.4330 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.724832D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582401 2 H s 3 0.582401 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993146D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.330187D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.975062 2 H s 3 -0.975061 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.567708629052 0.000000000000 0.000000000000 + 0.000000000000 58.567708629052 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.120304 0.000000 + + 2 2 0 0 -2.051526 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051526 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553304 -38.107733 58.112975 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.120313 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.078923 0.000000 0.000000 0.155204 + 3 H 0.000000 0.000000 -4.041389 0.000000 0.000000 -0.155204 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5216323315420965 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5756350555 3.63D-05 3.63D-05 29.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575635055490 + One-electron energy = -3.328384836278 + Two-electron energy = 0.880895162672 + Nuclear repulsion energy = 0.871854618117 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5498 + 2 -0.0798 + 3 0.6015 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.497689D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556778 2 H s 3 0.556778 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975407D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.014670D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.136499 2 H s 3 -1.136499 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.320298723851 0.000000000000 0.000000000000 + 0.000000000000 57.320298723851 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.093556 0.000000 + + 2 2 0 0 -2.031392 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031392 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671534 -37.781000 56.875250 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093561 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279310 0.000000 0.000000 0.081326 + 3 H 0.000000 0.000000 -3.814251 0.000000 0.000000 -0.081326 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5756350554896468 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840862073 2.06D-06 2.03D-06 29.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086207340 + One-electron energy = -3.429168703425 + Two-electron energy = 0.890384542265 + Nuclear repulsion energy = 0.954697953820 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907397D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545728 2 H s 3 0.545728 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961742D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.019833D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247798 2 H s 3 -1.247798 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.205673685366 0.000000000000 0.000000000000 + 0.000000000000 62.205673685366 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.367628 0.000000 + + 2 2 0 0 -2.019607 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019607 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726303 -41.196222 61.722694 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.367629 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512010 0.000000 0.000000 -0.001329 + 3 H 0.000000 0.000000 -3.855619 0.000000 0.000000 0.001329 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840862073397477 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877009 3.30D-05 3.02D-05 29.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087700919 + One-electron energy = -3.406387428558 + Two-electron energy = 0.879458287932 + Nuclear repulsion energy = 0.942841439707 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902995D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545838 2 H s 3 0.545838 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956892D-02 + MO Center= 0.0D+00, 0.0D+00, 3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008544D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246485 2 H s 3 -1.246485 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.939461887862 0.000000000000 0.000000000000 + 0.000000000000 68.939461887862 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.708151 -0.000000 + + 2 2 0 0 -2.019733 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019733 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725753 -45.648813 68.404199 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.708151 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681296 0.000000 0.000000 -0.000207 + 3 H 0.000000 0.000000 -4.026855 0.000000 0.000000 0.000207 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877009192647 + neb: sum0a,sum0b,sum0,sum0_old= 1.1588749967266660E-002 1.1541628942280942E-002 1.1541628942280942E-002 1.1588749967266660E-002 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 54 2.6062648785814699E-002 + + neb: Path Energy # 19 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877384368826 + neb: 3 -1.5840877367549049 + neb: 4 -1.5840854788653371 + neb: 5 -1.5451238998211103 + neb: 6 -1.4820007112404388 + neb: 7 -1.4219470505577378 + neb: 8 -1.3671244636465243 + neb: 9 -1.3183979319258987 + neb: 10 -1.2760794013608669 + neb: 11 -1.2399750128812166 + neb: 12 -1.2095589218878815 + neb: 13 -1.1841494445814560 + neb: 14 -1.1630433564735423 + neb: 15 -1.1455920855703574 + neb: 16 -1.1312302854308951 + neb: 17 -1.1194824309572673 + neb: 18 -1.1100308020571137 + neb: 19 -1.1023842301277953 + neb: 20 -1.0963291224649683 + neb: 21 -1.0917571567703610 + neb: 22 -1.0891282997884195 + neb: 23 -1.2881804908144556 + neb: 24 -1.3410715729579192 + neb: 25 -1.4000737095275941 + neb: 26 -1.4601249782642882 + neb: 27 -1.5216323315420965 + neb: 28 -1.5756350554896468 + neb: 29 -1.5840862073397477 + neb: 30 -1.5840877009192647 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129638 +H 0.000000 0.000000 1.417413 +H 0.000000 0.000000 -3.547051 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033231 +H 0.000000 0.000000 1.320939 +H 0.000000 0.000000 -3.354170 + 3 +energy= -1.584085 +H 0.000000 0.000000 1.928071 +H 0.000000 0.000000 1.217340 +H 0.000000 0.000000 -3.145411 + 3 +energy= -1.545124 +H 0.000000 0.000000 2.006891 +H 0.000000 0.000000 1.052685 +H 0.000000 0.000000 -3.059576 + 3 +energy= -1.482001 +H 0.000000 0.000000 2.102863 +H 0.000000 0.000000 0.935302 +H 0.000000 0.000000 -3.038165 + 3 +energy= -1.421947 +H 0.000000 0.000000 2.189411 +H 0.000000 0.000000 0.833600 +H 0.000000 0.000000 -3.023011 + 3 +energy= -1.367124 +H 0.000000 0.000000 2.271958 +H 0.000000 0.000000 0.737134 +H 0.000000 0.000000 -3.009092 + 3 +energy= -1.318398 +H 0.000000 0.000000 2.352307 +H 0.000000 0.000000 0.642738 +H 0.000000 0.000000 -2.995045 + 3 +energy= -1.276079 +H 0.000000 0.000000 2.430944 +H 0.000000 0.000000 0.549272 +H 0.000000 0.000000 -2.980216 + 3 +energy= -1.239975 +H 0.000000 0.000000 2.508001 +H 0.000000 0.000000 0.456152 +H 0.000000 0.000000 -2.964153 + 3 +energy= -1.209559 +H 0.000000 0.000000 2.583515 +H 0.000000 0.000000 0.362962 +H 0.000000 0.000000 -2.946478 + 3 +energy= -1.184149 +H 0.000000 0.000000 2.657488 +H 0.000000 0.000000 0.269382 +H 0.000000 0.000000 -2.926870 + 3 +energy= -1.163043 +H 0.000000 0.000000 2.729897 +H 0.000000 0.000000 0.175182 +H 0.000000 0.000000 -2.905079 + 3 +energy= -1.145592 +H 0.000000 0.000000 2.800705 +H 0.000000 0.000000 0.080223 +H 0.000000 0.000000 -2.880927 + 3 +energy= -1.131230 +H 0.000000 0.000000 2.869837 +H 0.000000 0.000000 -0.015523 +H 0.000000 0.000000 -2.854314 + 3 +energy= -1.119482 +H 0.000000 0.000000 2.937105 +H 0.000000 0.000000 -0.111898 +H 0.000000 0.000000 -2.825207 + 3 +energy= -1.110031 +H 0.000000 0.000000 3.000253 +H 0.000000 0.000000 -0.208934 +H 0.000000 0.000000 -2.791318 + 3 +energy= -1.102384 +H 0.000000 0.000000 3.061049 +H 0.000000 0.000000 -0.306383 +H 0.000000 0.000000 -2.754667 + 3 +energy= -1.096329 +H 0.000000 0.000000 3.118085 +H 0.000000 0.000000 -0.404293 +H 0.000000 0.000000 -2.713792 + 3 +energy= -1.091757 +H 0.000000 0.000000 3.170551 +H 0.000000 0.000000 -0.503146 +H 0.000000 0.000000 -2.667405 + 3 +energy= -1.089128 +H 0.000000 0.000000 3.214289 +H 0.000000 0.000000 -0.603681 +H 0.000000 0.000000 -2.610609 + 3 +energy= -1.288180 +H 0.000000 0.000000 3.224678 +H 0.000000 0.000000 -0.697366 +H 0.000000 0.000000 -2.527312 + 3 +energy= -1.341072 +H 0.000000 0.000000 3.237219 +H 0.000000 0.000000 -0.805710 +H 0.000000 0.000000 -2.431509 + 3 +energy= -1.400074 +H 0.000000 0.000000 3.244327 +H 0.000000 0.000000 -0.909307 +H 0.000000 0.000000 -2.335020 + 3 +energy= -1.460125 +H 0.000000 0.000000 3.244524 +H 0.000000 0.000000 -1.004176 +H 0.000000 0.000000 -2.240347 + 3 +energy= -1.521632 +H 0.000000 0.000000 3.238729 +H 0.000000 0.000000 -1.100118 +H 0.000000 0.000000 -2.138610 + 3 +energy= -1.575635 +H 0.000000 0.000000 3.224572 +H 0.000000 0.000000 -1.206158 +H 0.000000 0.000000 -2.018414 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.369603 +H 0.000000 0.000000 -1.329298 +H 0.000000 0.000000 -2.040305 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.549799 +H 0.000000 0.000000 -1.418880 +H 0.000000 0.000000 -2.130919 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 19 -1.383692 -1.145592 -1.584088 -1.089128 0.02606 0.00643 0.00032 0.00012 29.1 + ok + + it,converged= 19 F + neb: iteration # 20 + neb: using fixed point + neb: ||,= 3.4655475340861137E-003 1.1541628942280942E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877382 2.17D-05 2.09D-05 29.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738201 + One-electron energy = -3.406430738491 + Two-electron energy = 0.879567683754 + Nuclear repulsion energy = 0.942775316536 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902114D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545860 1 H s 2 0.545860 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956970D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006286D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246222 1 H s 2 -1.246223 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.839394447183 0.000000000000 0.000000000000 + 0.000000000000 68.839394447183 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.703189 0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725643 -45.582269 68.304909 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024569 0.000000 0.000000 0.000017 + 2 H 0.000000 0.000000 2.678620 0.000000 0.000000 -0.000017 + 3 H 0.000000 0.000000 -6.703189 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877382012648 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877378 2.63D-05 2.39D-05 29.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737759 + One-electron energy = -3.429569571273 + Two-electron energy = 0.891126872289 + Nuclear repulsion energy = 0.954354961225 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901949D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545865 1 H s 2 0.545865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962317D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005867D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246173 1 H s 2 -1.246174 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.642992778557 0.000000000000 0.000000000000 + 0.000000000000 61.642992778557 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.338163 -0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725620 -40.821850 61.164381 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842093 0.000000 0.000000 0.000059 + 2 H 0.000000 0.000000 2.496071 0.000000 0.000000 -0.000059 + 3 H 0.000000 0.000000 -6.338164 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877377590312 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840832397 5.30D-05 5.28D-05 29.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584083239713 + One-electron energy = -3.460461797555 + Two-electron energy = 0.905616883186 + Nuclear repulsion energy = 0.970761674656 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5911 + 2 -0.0797 + 3 0.7029 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.911154D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545635 1 H s 2 0.545635 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969465D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.029487D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.248921 1 H s 2 -1.248921 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.327573639532 0.000000000000 0.000000000000 + 0.000000000000 54.327573639532 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.944479 0.000000 + + 2 2 0 0 -2.019499 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019499 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726766 -35.986414 53.905761 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.643215 0.000000 0.000000 -0.002292 + 2 H 0.000000 0.000000 2.301270 0.000000 0.000000 0.002291 + 3 H 0.000000 0.000000 -5.944485 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840832397131877 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5454127863 4.86D-06 4.85D-06 29.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.545412786289 + One-electron energy = -3.201208725755 + Two-electron energy = 0.867349446385 + Nuclear repulsion energy = 0.788446493080 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4996 + 2 -0.0800 + 3 0.4894 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.996157D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.572687 1 H s 2 0.572687 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997698D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.893740D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.025466 1 H s 2 -1.025469 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.125376279399 0.000000000000 0.000000000000 + 0.000000000000 52.125376279399 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.779175 0.000000 + + 2 2 0 0 -2.045100 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045100 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.596257 -34.048608 51.720662 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.790148 0.000000 0.000000 0.138018 + 2 H 0.000000 0.000000 1.989050 0.000000 0.000000 -0.138018 + 3 H 0.000000 0.000000 -5.779198 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5454127862888127 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4821908630 7.58D-06 7.38D-06 29.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.482190862958 + One-electron energy = -3.005453001104 + Two-electron energy = 0.833579625770 + Nuclear repulsion energy = 0.689682512376 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4354 + 2 -0.0802 + 3 0.3607 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.354074D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596784 1 H s 2 0.596784 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017925D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.606790D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.915846 1 H s 2 -0.915851 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.236047723126 0.000000000000 0.000000000000 + 0.000000000000 52.236047723126 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.738644 -0.000000 + + 2 2 0 0 -2.058176 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058176 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.495071 -33.582077 51.830474 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.971966 0.000000 0.000000 0.167525 + 2 H 0.000000 0.000000 1.766729 0.000000 0.000000 -0.167524 + 3 H 0.000000 0.000000 -5.738695 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4821908629583957 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4220763852 9.82D-06 8.99D-06 29.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.422076385242 + One-electron energy = -2.859805302701 + Two-electron energy = 0.808465182193 + Nuclear repulsion energy = 0.629263735266 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3876 + 2 -0.0803 + 3 0.2759 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.876327D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616746 1 H s 2 0.616748 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031307D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.758914D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.854028 1 H s 2 -0.854038 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.596872019298 0.000000000000 0.000000000000 + 0.000000000000 52.596872019298 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.710021 -0.000000 + + 2 2 0 0 -2.061249 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061249 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428401 -33.254916 52.188497 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.135732 0.000000 0.000000 0.167303 + 2 H 0.000000 0.000000 1.574392 0.000000 0.000000 -0.167303 + 3 H 0.000000 0.000000 -5.710124 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4220763852416403 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3672287520 1.22D-05 1.01D-05 29.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.367228752012 + One-electron energy = -2.742939103938 + Two-electron energy = 0.789284634930 + Nuclear repulsion energy = 0.586425716996 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3483 + 2 -0.0804 + 3 0.2137 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.483425D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633881 1 H s 2 0.633884 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039408D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.137308D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813438 1 H s 2 -0.813454 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.076652092084 0.000000000000 0.000000000000 + 0.000000000000 53.076652092084 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000031 5.683718 -0.000000 + + 2 2 0 0 -2.057584 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057584 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389303 -32.956235 52.664552 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.291822 0.000000 0.000000 0.155593 + 2 H 0.000000 0.000000 1.392093 0.000000 0.000000 -0.155592 + 3 H 0.000000 0.000000 -5.683915 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3672287520119788 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3184885025 1.59D-05 1.08D-05 29.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318488502537 + One-electron energy = -2.647425466223 + Two-electron energy = 0.774803909476 + Nuclear repulsion energy = 0.554133054209 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3151 + 2 -0.0804 + 3 0.1664 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.150543D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648564 1 H s 2 0.648572 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042816D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.664032D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.785000 1 H s 2 -0.785028 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.643412160677 0.000000000000 0.000000000000 + 0.000000000000 53.643412160677 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000033 5.657110 0.000000 + + 2 2 0 0 -2.049314 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049314 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.374997 -32.656303 53.226912 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.443722 0.000000 0.000000 0.139084 + 2 H 0.000000 0.000000 1.213754 0.000000 0.000000 -0.139081 + 3 H 0.000000 0.000000 -5.657477 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3184885025374748 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2761594184 1.78D-05 1.18D-05 29.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276159418363 + One-electron energy = -2.569452149058 + Two-electron energy = 0.764186977193 + Nuclear repulsion energy = 0.529105753502 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2867 + 2 -0.0804 + 3 0.1298 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.866975D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660970 1 H s 2 0.660982 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042003D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.297534D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764427 1 H s 2 -0.764479 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.279204463693 0.000000000000 0.000000000000 + 0.000000000000 54.279204463693 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.628901 -0.000000 + + 2 2 0 0 -2.038260 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038260 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382978 -32.341233 53.857767 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.592378 0.000000 0.000000 0.121143 + 2 H 0.000000 0.000000 1.037192 0.000000 0.000000 -0.121137 + 3 H 0.000000 0.000000 -5.629570 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2761594183632337 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2400454502 1.94D-05 1.41D-05 29.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.240045450167 + One-electron energy = -2.506270407474 + Two-electron energy = 0.756757429213 + Nuclear repulsion energy = 0.509467528094 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2626 + 2 -0.0804 + 3 0.1011 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.625744D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671275 1 H s 2 0.671289 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037421D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999955 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.010572D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749270 1 H s 2 -0.749366 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.970320731700 0.000000000000 0.000000000000 + 0.000000000000 54.970320731700 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000075 5.598139 0.000000 + + 2 2 0 0 -2.025938 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025938 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409867 -32.001708 54.543518 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.738048 0.000000 0.000000 0.103625 + 2 H 0.000000 0.000000 0.861292 0.000000 0.000000 -0.103615 + 3 H 0.000000 0.000000 -5.599339 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2400454501668778 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2096203502 2.24D-05 1.69D-05 29.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209620350236 + One-electron energy = -2.455635131683 + Two-electron energy = 0.751978081695 + Nuclear repulsion energy = 0.494036699752 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2421 + 2 -0.0803 + 3 0.0784 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.421024D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679674 1 H s 2 0.679701 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029455D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999922 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.837894D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.737990 1 H s 2 -0.738154 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.705479335420 0.000000000000 0.000000000000 + 0.000000000000 55.705479335420 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000072 5.563948 0.000000 + + 2 2 0 0 -2.013501 -0.649477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013501 -0.649477 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451337 -31.630288 55.272968 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.880804 0.000000 0.000000 0.087549 + 2 H 0.000000 0.000000 0.685266 0.000000 0.000000 -0.087531 + 3 H 0.000000 0.000000 -5.566070 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2096203502358596 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1842023494 2.55D-05 1.97D-05 29.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184202349441 + One-electron energy = -2.415680373782 + Two-electron energy = 0.749438634134 + Nuclear repulsion energy = 0.482039390207 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2248 + 2 -0.0802 + 3 0.0603 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.247648D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686383 1 H s 2 0.686431 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018430D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999866 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.030203D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729551 1 H s 2 -0.729829 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.475608133418 0.000000000000 0.000000000000 + 0.000000000000 56.475608133418 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.525450 0.000000 + + 2 2 0 0 -2.001754 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001754 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.502973 -31.221083 56.037118 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.020653 0.000000 0.000000 0.073363 + 2 H 0.000000 0.000000 0.508505 0.000000 0.000000 -0.073331 + 3 H 0.000000 0.000000 -5.529158 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1842023494409517 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1630882384 2.86D-05 2.24D-05 29.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163088238358 + One-electron energy = -2.384890438033 + Two-electron energy = 0.748838972867 + Nuclear repulsion energy = 0.472963226808 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2101 + 2 -0.0800 + 3 0.0458 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.101169D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691617 1 H s 2 0.691702 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004359D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999773 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.578383D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723219 1 H s 2 -0.723686 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.273884950112 0.000000000000 0.000000000000 + 0.000000000000 57.273884950112 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000021 5.481707 -0.000000 + + 2 2 0 0 -1.991200 -0.649382 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991200 -0.649382 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560317 -30.770063 56.829196 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.157556 0.000000 0.000000 0.061131 + 2 H 0.000000 0.000000 0.330572 0.000000 0.000000 -0.061077 + 3 H 0.000000 0.000000 -5.488127 0.000000 0.000000 -0.000054 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1630882383580314 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1456295729 3.18D-05 2.52D-05 29.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145629572910 + One-electron energy = -2.362078587880 + Two-electron energy = 0.749976082348 + Nuclear repulsion energy = 0.466472932622 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1978 + 2 -0.0799 + 3 0.0341 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.977927D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695579 1 H s 2 0.695727 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986781D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999615 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.406243D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718442 1 H s 2 -0.719229 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.095557826281 0.000000000000 0.000000000000 + 0.000000000000 58.095557826281 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000143 5.431606 -0.000000 + + 2 2 0 0 -1.982111 -0.649286 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982111 -0.649286 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619437 -30.275348 57.644490 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.291437 0.000000 0.000000 0.050720 + 2 H 0.000000 0.000000 0.151203 0.000000 0.000000 -0.050628 + 3 H 0.000000 0.000000 -5.442640 0.000000 0.000000 -0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1456295729101753 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1312613504 3.50D-05 2.79D-05 29.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131261350402 + One-electron energy = -2.346360412240 + Two-electron energy = 0.752738472252 + Nuclear repulsion energy = 0.462360589586 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1875 + 2 -0.0796 + 3 0.0246 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.875041D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698445 1 H s 2 0.698700 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964535D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999349 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.459307D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714781 1 H s 2 -0.716103 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.937315009143 0.000000000000 0.000000000000 + 0.000000000000 58.937315009143 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000331 5.373646 -0.000000 + + 2 2 0 0 -1.974584 -0.649131 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974584 -0.649131 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677322 -29.737571 58.479711 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.422156 0.000000 0.000000 0.041937 + 2 H 0.000000 0.000000 -0.029656 0.000000 0.000000 -0.041782 + 3 H 0.000000 0.000000 -5.392500 0.000000 0.000000 -0.000155 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1312613504015889 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1195085221 3.84D-05 3.10D-05 29.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119508522150 + One-electron energy = -2.337132453472 + Two-electron energy = 0.757104808656 + Nuclear repulsion energy = 0.460519122666 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1790 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790432D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700344 1 H s 2 0.700780 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935572D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998902 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.701054D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711860 1 H s 2 -0.714077 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.794579108271 0.000000000000 0.000000000000 + 0.000000000000 59.794579108271 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000568 5.305562 -0.000000 + + 2 2 0 0 -1.968615 -0.648889 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968615 -0.648889 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732095 -29.160226 59.330319 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.549339 0.000000 0.000000 0.034610 + 2 H 0.000000 0.000000 -0.211704 0.000000 0.000000 -0.034346 + 3 H 0.000000 0.000000 -5.337634 0.000000 0.000000 -0.000264 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1195085221495487 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100532596 4.41D-05 3.61D-05 29.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110053259555 + One-electron energy = -2.334791311592 + Two-electron energy = 0.763461442763 + Nuclear repulsion energy = 0.461276609274 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1724 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723596D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701306 1 H s 2 0.702058 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896486D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998125 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.118070D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713058 2 H s 1 0.709312 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.572376259153 0.000000000000 0.000000000000 + 0.000000000000 60.572376259153 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000751 5.218800 -0.000000 + + 2 2 0 0 -1.964191 -0.648507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964191 -0.648507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782887 -28.504721 60.102078 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.668707 0.000000 0.000000 0.028632 + 2 H 0.000000 0.000000 -0.395017 0.000000 0.000000 -0.028172 + 3 H 0.000000 0.000000 -5.273690 0.000000 0.000000 -0.000459 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100532595548787 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 29.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 29.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1024039336 5.15D-05 4.29D-05 29.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102403933555 + One-electron energy = -2.338552098530 + Two-electron energy = 0.771778821209 + Nuclear repulsion energy = 0.464369343766 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.673123D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701294 1 H s 2 0.702610 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.842701D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996762 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.959517D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713025 2 H s 1 0.706684 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.349062449122 0.000000000000 0.000000000000 + 0.000000000000 61.349062449122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000627 5.110224 -0.000000 + + 2 2 0 0 -1.961175 -0.647931 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961175 -0.647931 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831255 -27.825385 60.872733 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.783628 0.000000 0.000000 0.023752 + 2 H 0.000000 0.000000 -0.579110 0.000000 0.000000 -0.022926 + 3 H 0.000000 0.000000 -5.204518 0.000000 0.000000 -0.000827 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1024039335547318 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963476897 6.45D-05 4.60D-05 30.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096347689666 + One-electron energy = -2.349242267594 + Two-electron energy = 0.782700107321 + Nuclear repulsion energy = 0.470194470607 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.641163D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699971 1 H s 2 0.702353 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.768352D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994250 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.617049D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714208 2 H s 1 0.703331 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.063676177584 0.000000000000 0.000000000000 + 0.000000000000 62.063676177584 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000393 4.962425 0.000000 + + 2 2 0 0 -1.959634 -0.647072 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959634 -0.647072 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879403 -27.118293 61.581799 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.891400 0.000000 0.000000 0.019830 + 2 H 0.000000 0.000000 -0.764082 0.000000 0.000000 -0.018260 + 3 H 0.000000 0.000000 -5.127318 0.000000 0.000000 -0.001570 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963476896662376 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917765148 9.80D-05 6.93D-05 30.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091776514831 + One-electron energy = -2.368413356372 + Two-electron energy = 0.797341613073 + Nuclear repulsion energy = 0.479295228468 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1634 + 2 -0.0767 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.634167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700986 2 H s 1 0.696352 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.669489D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989149 3 H s 1 -0.167332 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.970698D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717203 2 H s 1 0.697932 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.674743671135 0.000000000000 0.000000000000 + 0.000000000000 62.674743671135 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003843 4.738395 0.000000 + + 2 2 0 0 -1.959926 -0.645828 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959926 -0.645828 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930815 -26.416330 62.188122 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.990489 0.000000 0.000000 0.016676 + 2 H 0.000000 0.000000 -0.950839 0.000000 0.000000 -0.013428 + 3 H 0.000000 0.000000 -5.039650 0.000000 0.000000 -0.003247 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917765148310727 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0891545113 9.33D-05 6.96D-05 30.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089154511303 + One-electron energy = -2.401608777965 + Two-electron energy = 0.819214320701 + Nuclear repulsion energy = 0.493239945961 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1679 + 2 -0.0755 + 3 0.0111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.678645D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697366 2 H s 1 0.686308 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.554898D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975661 3 H s 1 -0.241792 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.109067D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723826 2 H s 1 0.685949 1 H s + 3 0.210382 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.997863927108 0.000000000000 0.000000000000 + 0.000000000000 62.997863927108 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013169 4.300689 0.000000 + + 2 2 0 0 -1.963866 -0.644102 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963866 -0.644102 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983686 -25.821870 62.508733 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.072945 0.000000 0.000000 0.014103 + 2 H 0.000000 0.000000 -1.140722 0.000000 0.000000 -0.005932 + 3 H 0.000000 0.000000 -4.932223 0.000000 0.000000 -0.008171 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0891545113034633 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2882784835 5.10D-06 3.27D-06 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288278483471 + One-electron energy = -2.551948995936 + Two-electron energy = 0.747452979641 + Nuclear repulsion energy = 0.516217532824 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2948 + 2 -0.0802 + 3 0.1399 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.947815D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657466 2 H s 3 0.657466 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018408D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.398557D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770010 2 H s 3 -0.770000 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.133527477725 0.000000000000 0.000000000000 + 0.000000000000 62.133527477725 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000018 -6.092198 0.000000 + + 2 2 0 0 -2.041783 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041783 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378644 -37.765792 61.651108 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092321 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317498 0.000000 0.000000 0.126586 + 3 H 0.000000 0.000000 -4.774823 0.000000 0.000000 -0.126588 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2882784834705265 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3411067981 5.38D-06 4.22D-06 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341106798103 + One-electron energy = -2.653627700538 + Two-electron energy = 0.762699953425 + Nuclear repulsion energy = 0.549820949011 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3304 + 2 -0.0802 + 3 0.1876 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.303734D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641812 2 H s 3 0.641811 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018158D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.875780D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797488 2 H s 3 -0.797484 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.296789971511 0.000000000000 0.000000000000 + 0.000000000000 61.296789971511 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.115605 0.000000 + + 2 2 0 0 -2.053733 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053733 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379061 -38.050815 60.820867 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.115665 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.521794 0.000000 0.000000 0.147353 + 3 H 0.000000 0.000000 -4.593871 0.000000 0.000000 -0.147354 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3411067981027098 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000601973 3.00D-06 2.66D-06 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400060197251 + One-electron energy = -2.776511752106 + Two-electron energy = 0.783005383530 + Nuclear repulsion energy = 0.593446171325 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3715 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715316D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623720 2 H s 3 0.623719 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013665D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.495741D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836395 2 H s 3 -0.836392 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.459327179509 0.000000000000 0.000000000000 + 0.000000000000 60.459327179509 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.129695 0.000000 + + 2 2 0 0 -2.060494 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060494 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410177 -38.223017 59.989906 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129726 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.717717 0.000000 0.000000 0.163638 + 3 H 0.000000 0.000000 -4.412009 0.000000 0.000000 -0.163638 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000601972514213 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4601518652 2.37D-05 1.94D-05 30.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460151865201 + One-electron energy = -2.917130701877 + Two-electron energy = 0.807841698386 + Nuclear repulsion energy = 0.649137138290 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4170 + 2 -0.0801 + 3 0.3269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.170452D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604301 2 H s 3 0.604301 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005485D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.269206D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890298 2 H s 3 -0.890297 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.578669490378 0.000000000000 0.000000000000 + 0.000000000000 59.578669490378 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.131213 0.000000 + + 2 2 0 0 -2.060206 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060206 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467833 -38.241465 59.116086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131229 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897681 0.000000 0.000000 0.169445 + 3 H 0.000000 0.000000 -4.233548 0.000000 0.000000 -0.169445 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4601518652009331 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5217314877 2.84D-05 2.38D-05 30.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521731487691 + One-electron energy = -3.091188473448 + Two-electron energy = 0.839391199122 + Nuclear repulsion energy = 0.730065786635 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4726 + 2 -0.0799 + 3 0.4332 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.725864D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582363 2 H s 3 0.582362 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993092D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.332276D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.975242 2 H s 3 -0.975241 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.582938686124 0.000000000000 0.000000000000 + 0.000000000000 58.582938686124 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.121195 0.000000 + + 2 2 0 0 -2.051503 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051503 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553468 -38.118644 58.128086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.121204 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.079688 0.000000 0.000000 0.155153 + 3 H 0.000000 0.000000 -4.041515 0.000000 0.000000 -0.155153 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5217314876906458 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5757062403 3.68D-05 3.68D-05 30.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575706240305 + One-electron energy = -3.328952794780 + Two-electron energy = 0.881001454669 + Nuclear repulsion energy = 0.872245099806 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5499 + 2 -0.0798 + 3 0.6019 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.499467D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556727 2 H s 3 0.556727 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975379D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.018846D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.136939 2 H s 3 -1.136938 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.308941337263 0.000000000000 0.000000000000 + 0.000000000000 57.308941337263 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.093014 0.000000 + + 2 2 0 0 -2.031342 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031342 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671786 -37.774384 56.863981 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.093018 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279477 0.000000 0.000000 0.081050 + 3 H 0.000000 0.000000 -3.813541 0.000000 0.000000 -0.081050 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5757062403049122 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840861227 1.68D-06 1.67D-06 30.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086122667 + One-electron energy = -3.429178261159 + Two-electron energy = 0.890375177903 + Nuclear repulsion energy = 0.954716960589 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5908 + 2 -0.0796 + 3 0.7020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907539D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545725 2 H s 3 0.545725 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961732D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.020197D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247840 2 H s 3 -1.247840 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.214654274053 0.000000000000 0.000000000000 + 0.000000000000 62.214654274053 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.368099 0.000000 + + 2 2 0 0 -2.019602 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019602 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726321 -41.202219 61.731604 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.368100 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512277 0.000000 0.000000 -0.001365 + 3 H 0.000000 0.000000 -3.855823 0.000000 0.000000 0.001365 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840861226674734 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877094 3.30D-05 3.03D-05 30.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087709434 + One-electron energy = -3.406333645046 + Two-electron energy = 0.879441311569 + Nuclear repulsion energy = 0.942804624044 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902896D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545841 2 H s 3 0.545841 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956888D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008291D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246456 2 H s 3 -1.246456 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.948061779748 0.000000000000 0.000000000000 + 0.000000000000 68.948061779748 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.708572 -0.000000 + + 2 2 0 0 -2.019736 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019736 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725741 -45.654463 68.412732 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.708572 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681485 0.000000 0.000000 -0.000182 + 3 H 0.000000 0.000000 -4.027087 0.000000 0.000000 0.000182 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877094336276 + neb: sum0a,sum0b,sum0,sum0_old= 1.1541628942280942E-002 1.1451058104000791E-002 1.1451058104000791E-002 1.1541628942280942E-002 1 T 0.10000000000000002 + neb: imax,Gmax= 54 2.5970975421649660E-002 + + neb: Path Energy # 20 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877382012648 + neb: 3 -1.5840877377590312 + neb: 4 -1.5840832397131877 + neb: 5 -1.5454127862888127 + neb: 6 -1.4821908629583957 + neb: 7 -1.4220763852416403 + neb: 8 -1.3672287520119788 + neb: 9 -1.3184885025374748 + neb: 10 -1.2761594183632337 + neb: 11 -1.2400454501668778 + neb: 12 -1.2096203502358596 + neb: 13 -1.1842023494409517 + neb: 14 -1.1630882383580314 + neb: 15 -1.1456295729101753 + neb: 16 -1.1312613504015889 + neb: 17 -1.1195085221495487 + neb: 18 -1.1100532595548787 + neb: 19 -1.1024039335547318 + neb: 20 -1.0963476896662376 + neb: 21 -1.0917765148310727 + neb: 22 -1.0891545113034633 + neb: 23 -1.2882784834705265 + neb: 24 -1.3411067981027098 + neb: 25 -1.4000601972514213 + neb: 26 -1.4601518652009331 + neb: 27 -1.5217314876906458 + neb: 28 -1.5757062403049122 + neb: 29 -1.5840861226674734 + neb: 30 -1.5840877094336276 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129710 +H 0.000000 0.000000 1.417464 +H 0.000000 0.000000 -3.547174 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033148 +H 0.000000 0.000000 1.320863 +H 0.000000 0.000000 -3.354011 + 3 +energy= -1.584083 +H 0.000000 0.000000 1.927906 +H 0.000000 0.000000 1.217779 +H 0.000000 0.000000 -3.145685 + 3 +energy= -1.545413 +H 0.000000 0.000000 2.005659 +H 0.000000 0.000000 1.052559 +H 0.000000 0.000000 -3.058218 + 3 +energy= -1.482191 +H 0.000000 0.000000 2.101873 +H 0.000000 0.000000 0.934912 +H 0.000000 0.000000 -3.036786 + 3 +energy= -1.422076 +H 0.000000 0.000000 2.188534 +H 0.000000 0.000000 0.833132 +H 0.000000 0.000000 -3.021666 + 3 +energy= -1.367229 +H 0.000000 0.000000 2.271133 +H 0.000000 0.000000 0.736664 +H 0.000000 0.000000 -3.007797 + 3 +energy= -1.318489 +H 0.000000 0.000000 2.351516 +H 0.000000 0.000000 0.642291 +H 0.000000 0.000000 -2.993807 + 3 +energy= -1.276159 +H 0.000000 0.000000 2.430181 +H 0.000000 0.000000 0.548858 +H 0.000000 0.000000 -2.979039 + 3 +energy= -1.240045 +H 0.000000 0.000000 2.507266 +H 0.000000 0.000000 0.455776 +H 0.000000 0.000000 -2.963042 + 3 +energy= -1.209620 +H 0.000000 0.000000 2.582809 +H 0.000000 0.000000 0.362627 +H 0.000000 0.000000 -2.945436 + 3 +energy= -1.184202 +H 0.000000 0.000000 2.656814 +H 0.000000 0.000000 0.269089 +H 0.000000 0.000000 -2.925903 + 3 +energy= -1.163088 +H 0.000000 0.000000 2.729260 +H 0.000000 0.000000 0.174931 +H 0.000000 0.000000 -2.904191 + 3 +energy= -1.145630 +H 0.000000 0.000000 2.800107 +H 0.000000 0.000000 0.080013 +H 0.000000 0.000000 -2.880120 + 3 +energy= -1.131261 +H 0.000000 0.000000 2.869280 +H 0.000000 0.000000 -0.015693 +H 0.000000 0.000000 -2.853587 + 3 +energy= -1.119509 +H 0.000000 0.000000 2.936582 +H 0.000000 0.000000 -0.112029 +H 0.000000 0.000000 -2.824553 + 3 +energy= -1.110053 +H 0.000000 0.000000 2.999749 +H 0.000000 0.000000 -0.209034 +H 0.000000 0.000000 -2.790715 + 3 +energy= -1.102404 +H 0.000000 0.000000 3.060563 +H 0.000000 0.000000 -0.306452 +H 0.000000 0.000000 -2.754111 + 3 +energy= -1.096348 +H 0.000000 0.000000 3.117593 +H 0.000000 0.000000 -0.404335 +H 0.000000 0.000000 -2.713259 + 3 +energy= -1.091777 +H 0.000000 0.000000 3.170029 +H 0.000000 0.000000 -0.503162 +H 0.000000 0.000000 -2.666867 + 3 +energy= -1.089155 +H 0.000000 0.000000 3.213663 +H 0.000000 0.000000 -0.603644 +H 0.000000 0.000000 -2.610019 + 3 +energy= -1.288278 +H 0.000000 0.000000 3.223916 +H 0.000000 0.000000 -0.697190 +H 0.000000 0.000000 -2.526726 + 3 +energy= -1.341107 +H 0.000000 0.000000 3.236269 +H 0.000000 0.000000 -0.805298 +H 0.000000 0.000000 -2.430971 + 3 +energy= -1.400060 +H 0.000000 0.000000 3.243710 +H 0.000000 0.000000 -0.908976 +H 0.000000 0.000000 -2.334733 + 3 +energy= -1.460152 +H 0.000000 0.000000 3.244505 +H 0.000000 0.000000 -1.004209 +H 0.000000 0.000000 -2.240296 + 3 +energy= -1.521731 +H 0.000000 0.000000 3.239200 +H 0.000000 0.000000 -1.100523 +H 0.000000 0.000000 -2.138677 + 3 +energy= -1.575706 +H 0.000000 0.000000 3.224285 +H 0.000000 0.000000 -1.206247 +H 0.000000 0.000000 -2.018038 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.369852 +H 0.000000 0.000000 -1.329439 +H 0.000000 0.000000 -2.040413 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.550022 +H 0.000000 0.000000 -1.418980 +H 0.000000 0.000000 -2.131042 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.100E+00 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 20 -1.383816 -1.145630 -1.584088 -1.089155 0.02597 0.00641 0.00064 0.00023 30.3 + + + it,converged= 20 F + neb: iteration # 21 + neb: using fixed point + neb: ||,= 0.15696894661937957 0.51895925275685839 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876806 1.78D-05 1.74D-05 30.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087680601 + One-electron energy = -3.405625296557 + Two-electron energy = 0.879260005673 + Nuclear repulsion energy = 0.942277610283 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901168D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545884 1 H s 2 0.545884 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956869D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.003864D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245941 1 H s 2 -1.245941 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.020185132004 0.000000000000 0.000000000000 + 0.000000000000 69.020185132004 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.712075 0.000000 + + 2 2 0 0 -2.019786 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019786 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725524 -45.701484 68.484296 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.029222 0.000000 0.000000 0.000257 + 2 H 0.000000 0.000000 2.682854 0.000000 0.000000 -0.000257 + 3 H 0.000000 0.000000 -6.712076 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840876806013995 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877031 3.52D-05 3.20D-05 30.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087703086 + One-electron energy = -3.430581718216 + Two-electron energy = 0.891527327361 + Nuclear repulsion energy = 0.954966687769 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7009 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902997D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545838 1 H s 2 0.545838 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962471D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.008554D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246486 1 H s 2 -1.246486 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.440518390809 0.000000000000 0.000000000000 + 0.000000000000 61.440518390809 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.327622 0.000000 + + 2 2 0 0 -2.019733 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019733 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725751 -40.688332 60.963479 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.836590 0.000000 0.000000 -0.000207 + 2 H 0.000000 0.000000 2.491033 0.000000 0.000000 0.000207 + 3 H 0.000000 0.000000 -6.327623 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877030863365 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5836539517 3.86D-05 3.86D-05 30.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583653951708 + One-electron energy = -3.480431748248 + Two-electron energy = 0.907822197965 + Nuclear repulsion energy = 0.988955598575 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5989 + 2 -0.0797 + 3 0.7231 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.989067D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.543719 1 H s 2 0.543719 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967138D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.231280D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.272675 1 H s 2 -1.272676 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.849151683843 0.000000000000 0.000000000000 + 0.000000000000 54.849151683843 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.975954 0.000000 + + 2 2 0 0 -2.017263 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017263 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.736389 -36.361596 54.423289 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.641877 0.000000 0.000000 -0.023231 + 2 H 0.000000 0.000000 2.334082 0.000000 0.000000 0.023231 + 3 H 0.000000 0.000000 -5.975959 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5836539517075900 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5581961151 2.29D-04 2.15D-04 30.7 + 2 -1.5581960739 1.90D-06 1.80D-06 30.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558196073934 + One-electron energy = -3.264587561743 + Two-electron energy = 0.881444713330 + Nuclear repulsion energy = 0.824946774479 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5172 + 2 -0.0800 + 3 0.5275 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.172148D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566797 1 H s 2 0.566796 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996758D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.274845D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.061642 1 H s 2 -1.061645 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.949447569055 0.000000000000 0.000000000000 + 0.000000000000 49.949447569055 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.663372 -0.000000 + + 2 2 0 0 -2.040477 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040477 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.623492 -32.723586 49.561628 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.683305 0.000000 0.000000 0.122367 + 2 H 0.000000 0.000000 1.980096 0.000000 0.000000 -0.122368 + 3 H 0.000000 0.000000 -5.663401 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5581960739335052 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4909833214 3.60D-04 3.12D-04 30.7 + 2 -1.4909832990 2.91D-06 2.50D-06 30.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.490983299008 + One-electron energy = -3.039645087142 + Two-electron energy = 0.842948427465 + Nuclear repulsion energy = 0.705713360669 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4431 + 2 -0.0802 + 3 0.3753 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.431174D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.593699 1 H s 2 0.593699 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021512D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.752728D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.927293 1 H s 2 -0.927301 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.096942744182 0.000000000000 0.000000000000 + 0.000000000000 50.096942744182 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.620803 -0.000000 + + 2 2 0 0 -2.057050 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057050 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.506919 -32.243640 49.707978 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.886694 0.000000 0.000000 0.165922 + 2 H 0.000000 0.000000 1.734179 0.000000 0.000000 -0.165922 + 3 H 0.000000 0.000000 -5.620873 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4909832990077287 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4279695039 4.75D-04 3.90D-04 30.8 + 2 -1.4279695964 3.03D-06 2.19D-06 30.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.427969596400 + One-electron energy = -2.883531498246 + Two-electron energy = 0.815894605935 + Nuclear repulsion energy = 0.639667295911 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3920 + 2 -0.0804 + 3 0.2833 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.920395D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614855 1 H s 2 0.614855 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036940D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.832988D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.859115 1 H s 2 -0.859130 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.545367376116 0.000000000000 0.000000000000 + 0.000000000000 50.545367376116 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000040 5.595218 0.000000 + + 2 2 0 0 -2.061286 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061286 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.433860 -31.957431 50.152921 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.060777 0.000000 0.000000 0.168010 + 2 H 0.000000 0.000000 1.534584 0.000000 0.000000 -0.168010 + 3 H 0.000000 0.000000 -5.595361 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4279695964004071 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3719102945 5.84D-04 4.59D-04 30.8 + 2 -1.3719104490 4.30D-06 3.89D-06 30.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.371910448976 + One-electron energy = -2.762771523821 + Two-electron energy = 0.795909403897 + Nuclear repulsion energy = 0.594951670948 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3516 + 2 -0.0805 + 3 0.2186 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.516035D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632446 1 H s 2 0.632446 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045964D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999989 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.186330D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816493 1 H s 2 -0.816520 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.109304994950 0.000000000000 0.000000000000 + 0.000000000000 51.109304994950 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000063 5.573159 0.000000 + + 2 2 0 0 -2.058133 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058133 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391811 -31.712416 50.712480 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.221599 0.000000 0.000000 0.156907 + 2 H 0.000000 0.000000 1.351831 0.000000 0.000000 -0.156906 + 3 H 0.000000 0.000000 -5.573431 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3719104489760690 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3225346574 6.97D-04 5.28D-04 30.8 + 2 -1.3225348971 9.92D-06 9.89D-06 30.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.322534897144 + One-electron energy = -2.665272135619 + Two-electron energy = 0.780963980428 + Nuclear repulsion energy = 0.561773258047 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3178 + 2 -0.0805 + 3 0.1701 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.177869D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647363 1 H s 2 0.647361 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049774D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999980 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.701164D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.787138 1 H s 2 -0.787188 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.758539781948 0.000000000000 0.000000000000 + 0.000000000000 51.758539781948 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000099 5.551281 -0.000000 + + 2 2 0 0 -2.050186 -0.649514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050186 -0.649514 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375523 -31.471419 51.356674 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.376409 0.000000 0.000000 0.140634 + 2 H 0.000000 0.000000 1.175369 0.000000 0.000000 -0.140631 + 3 H 0.000000 0.000000 -5.551777 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3225348971438340 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2797311459 8.20D-04 6.02D-04 30.9 + 2 -1.2797315023 1.79D-07 1.46D-07 30.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.279731502348 + One-electron energy = -2.585907253943 + Two-electron energy = 0.769995974451 + Nuclear repulsion energy = 0.536179777144 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2891 + 2 -0.0805 + 3 0.1327 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.890884D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659931 1 H s 2 0.659941 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048903D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999965 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.327281D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766025 1 H s 2 -0.766102 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.478423999289 0.000000000000 0.000000000000 + 0.000000000000 52.478423999289 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000095 5.528126 0.000000 + + 2 2 0 0 -2.039341 -0.649505 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039341 -0.649505 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381503 -31.219072 52.070969 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.527458 0.000000 0.000000 0.122769 + 2 H 0.000000 0.000000 1.001555 0.000000 0.000000 -0.122763 + 3 H 0.000000 0.000000 -5.529013 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2797315023482119 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2431936695 9.52D-04 6.82D-04 30.9 + 2 -1.2431941809 8.10D-07 6.15D-07 30.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.243194180859 + One-electron energy = -2.521559661864 + Two-electron energy = 0.762262009752 + Nuclear repulsion energy = 0.516103471252 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2647 + 2 -0.0804 + 3 0.1035 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.646929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670377 1 H s 2 0.670395 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043949D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999941 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.035016D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750494 1 H s 2 -0.750622 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.257380917338 0.000000000000 0.000000000000 + 0.000000000000 53.257380917338 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000111 5.502724 0.000000 + + 2 2 0 0 -2.027131 -0.649489 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027131 -0.649489 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406653 -30.946137 52.843878 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.675448 0.000000 0.000000 0.105222 + 2 H 0.000000 0.000000 0.828832 0.000000 0.000000 -0.105210 + 3 H 0.000000 0.000000 -5.504280 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2431941808592477 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 30.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 30.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2123709035 1.09D-03 7.76D-04 30.9 + 2 -1.2123716123 1.49D-06 1.15D-06 30.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212371612255 + One-electron energy = -2.469859991451 + Two-electron energy = 0.757198846122 + Nuclear repulsion energy = 0.500289533074 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2440 + 2 -0.0804 + 3 0.0804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.439822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678908 1 H s 2 0.678941 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.035317D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999900 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.041496D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738928 1 H s 2 -0.739141 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.085630659968 0.000000000000 0.000000000000 + 0.000000000000 54.085630659968 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000113 5.474207 0.000000 + + 2 2 0 0 -2.014720 -0.649464 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014720 -0.649464 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.446807 -30.645507 53.665697 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.820650 0.000000 0.000000 0.089042 + 2 H 0.000000 0.000000 0.656245 0.000000 0.000000 -0.089021 + 3 H 0.000000 0.000000 -5.476895 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2123716122548125 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1865762176 1.23D-03 8.88D-04 31.0 + 2 -1.1865771678 2.14D-06 1.71D-06 31.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186577167751 + One-electron energy = -2.428889170356 + Two-electron energy = 0.754383697241 + Nuclear repulsion energy = 0.487928305365 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2264 + 2 -0.0802 + 3 0.0620 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.264267D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685739 1 H s 2 0.685798 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023304D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999833 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.201156D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730257 1 H s 2 -0.730609 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.954943215583 0.000000000000 0.000000000000 + 0.000000000000 54.954943215583 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000091 5.441667 -0.000000 + + 2 2 0 0 -2.002927 -0.649421 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002927 -0.649421 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.497563 -30.311273 54.528260 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.963187 0.000000 0.000000 0.074708 + 2 H 0.000000 0.000000 0.483066 0.000000 0.000000 -0.074672 + 3 H 0.000000 0.000000 -5.446254 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1865771677505943 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1651070377 1.37D-03 9.99D-04 31.0 + 2 -1.1651082718 2.77D-06 2.30D-06 31.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165108271790 + One-electron energy = -2.397109018814 + Two-electron energy = 0.753511044952 + Nuclear repulsion energy = 0.478489702071 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2116 + 2 -0.0801 + 3 0.0472 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.115772D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691082 1 H s 2 0.691184 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007918D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999723 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.722778D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723728 1 H s 2 -0.724307 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.858419411875 0.000000000000 0.000000000000 + 0.000000000000 55.858419411875 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.404074 -0.000000 + + 2 2 0 0 -1.992276 -0.649352 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992276 -0.649352 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.554544 -29.938764 55.424721 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.103088 0.000000 0.000000 0.062310 + 2 H 0.000000 0.000000 0.308740 0.000000 0.000000 -0.062247 + 3 H 0.000000 0.000000 -5.411829 0.000000 0.000000 -0.000062 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1651082717903554 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1473215287 1.51D-03 1.10D-03 31.0 + 2 -1.1473230862 3.43D-06 2.97D-06 31.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147323086229 + One-electron energy = -2.373336800370 + Two-electron energy = 0.754378662754 + Nuclear repulsion energy = 0.471635051386 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1991 + 2 -0.0799 + 3 0.0353 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.990704D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695133 1 H s 2 0.695307 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988698D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999542 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.529298D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718783 1 H s 2 -0.719731 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.789595334186 0.000000000000 0.000000000000 + 0.000000000000 56.789595334186 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000088 5.360133 -0.000000 + + 2 2 0 0 -1.983059 -0.649243 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983059 -0.649243 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.613824 -29.524637 56.348667 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.240249 0.000000 0.000000 0.051730 + 2 H 0.000000 0.000000 0.132907 0.000000 0.000000 -0.051625 + 3 H 0.000000 0.000000 -5.373155 0.000000 0.000000 -0.000105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1473230862290307 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1326712327 1.64D-03 1.20D-03 31.1 + 2 -1.1326731521 4.29D-06 3.86D-06 31.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132673152112 + One-electron energy = -2.356729281731 + Two-electron energy = 0.756885020395 + Nuclear repulsion energy = 0.467171109224 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1886 + 2 -0.0796 + 3 0.0257 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.886312D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698060 1 H s 2 0.698354 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964511D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999243 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.566532D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714975 1 H s 2 -0.716528 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.739611602632 0.000000000000 0.000000000000 + 0.000000000000 57.739611602632 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000264 5.308001 -0.000000 + + 2 2 0 0 -1.975403 -0.649072 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975403 -0.649072 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672286 -29.066576 57.291307 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.374280 0.000000 0.000000 0.042791 + 2 H 0.000000 0.000000 -0.044510 0.000000 0.000000 -0.042616 + 3 H 0.000000 0.000000 -5.329770 0.000000 0.000000 -0.000176 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1326731521118485 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1206993022 1.77D-03 1.30D-03 31.1 + 2 -1.1207016400 5.42D-06 5.05D-06 31.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120701639960 + One-electron energy = -2.346764181382 + Two-electron energy = 0.761035627054 + Nuclear repulsion energy = 0.465026914368 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1801 + 2 -0.0793 + 3 0.0180 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.800690D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699986 1 H s 2 0.700480 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.933360D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998746 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.798831D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711922 1 H s 2 -0.714468 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.692294785758 0.000000000000 0.000000000000 + 0.000000000000 58.692294785758 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000473 5.244769 -0.000000 + + 2 2 0 0 -1.969327 -0.648808 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969327 -0.648808 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727878 -28.562575 58.236593 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.504273 0.000000 0.000000 0.035333 + 2 H 0.000000 0.000000 -0.223198 0.000000 0.000000 -0.035037 + 3 H 0.000000 0.000000 -5.281075 0.000000 0.000000 -0.000296 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1207016399604888 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1110878139 1.97D-03 1.44D-03 31.1 + 2 -1.1110908865 8.08D-06 7.73D-06 31.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111090886517 + One-electron energy = -2.344057836166 + Two-electron energy = 0.767328161160 + Nuclear repulsion energy = 0.465638788489 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1733 + 2 -0.0789 + 3 0.0121 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.733468D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700927 1 H s 2 0.701772 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.891648D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997887 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.213829D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713465 2 H s 1 0.709233 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.529377576214 0.000000000000 0.000000000000 + 0.000000000000 59.529377576214 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000590 5.160040 -0.000000 + + 2 2 0 0 -1.964836 -0.648399 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964836 -0.648399 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.779686 -27.960428 59.067177 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.625113 0.000000 0.000000 0.029251 + 2 H 0.000000 0.000000 -0.403787 0.000000 0.000000 -0.028737 + 3 H 0.000000 0.000000 -5.221326 0.000000 0.000000 -0.000514 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1110908865168634 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1033165703 2.20D-03 1.60D-03 31.2 + 2 -1.1033206537 6.50D-06 4.63D-06 31.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103320653712 + One-electron energy = -2.347526958955 + Two-electron energy = 0.775607481026 + Nuclear repulsion energy = 0.468598824217 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1683 + 2 -0.0784 + 3 0.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.683081D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700846 1 H s 2 0.702311 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.835168D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996392 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.956666D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713494 2 H s 1 0.706431 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.360499418002 0.000000000000 0.000000000000 + 0.000000000000 60.360499418002 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000310 5.052164 0.000000 + + 2 2 0 0 -1.961785 -0.647789 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961785 -0.647789 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829282 -27.333700 59.891846 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.741362 0.000000 0.000000 0.024276 + 2 H 0.000000 0.000000 -0.585185 0.000000 0.000000 -0.023352 + 3 H 0.000000 0.000000 -5.156177 0.000000 0.000000 -0.000923 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1033206537118314 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0972134038 2.59D-03 1.85D-03 31.2 + 2 -1.0972196002 1.39D-05 9.88D-06 31.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097219600223 + One-electron energy = -2.358430802255 + Two-electron energy = 0.786714283922 + Nuclear repulsion energy = 0.474496918109 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0776 + 3 0.0058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652395D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699342 1 H s 2 0.701988 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.758038D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993616 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.791074D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714823 2 H s 1 0.702804 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.082332305471 0.000000000000 0.000000000000 + 0.000000000000 61.082332305471 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001049 4.899901 0.000000 + + 2 2 0 0 -1.960289 -0.646887 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960289 -0.646887 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878743 -26.659743 60.608074 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.848468 0.000000 0.000000 0.020286 + 2 H 0.000000 0.000000 -0.767709 0.000000 0.000000 -0.018527 + 3 H 0.000000 0.000000 -5.080759 0.000000 0.000000 -0.001758 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0972196002233947 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0926847449 3.27D-03 2.31D-03 31.2 + 2 -1.0926962789 3.90D-05 2.77D-05 31.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092696278943 + One-electron energy = -2.378484772332 + Two-electron energy = 0.801879777180 + Nuclear repulsion energy = 0.483908716208 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0766 + 3 0.0066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648930D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700458 2 H s 1 0.695260 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.656842D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987877 3 H s 1 -0.176187 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.583204D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718124 2 H s 1 0.696842 1 H s + 3 0.154788 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.651562371419 0.000000000000 0.000000000000 + 0.000000000000 61.651562371419 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005145 4.661328 0.000000 + + 2 2 0 0 -1.960778 -0.645588 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960778 -0.645588 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931337 -25.979455 61.172885 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.944708 0.000000 0.000000 0.017082 + 2 H 0.000000 0.000000 -0.952012 0.000000 0.000000 -0.013403 + 3 H 0.000000 0.000000 -4.992696 0.000000 0.000000 -0.003678 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0926962789431309 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0903853737 4.38D-03 3.16D-03 31.3 + 2 -1.0904171106 2.07D-04 1.48D-04 31.3 + 3 -1.0904171869 4.79D-06 3.87D-06 31.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090417186873 + One-electron energy = -2.414313010217 + Two-electron energy = 0.825284809401 + Nuclear repulsion energy = 0.498611013943 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1706 + 2 -0.0755 + 3 0.0141 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.705936D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696327 2 H s 1 0.683322 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.547609D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971748 3 H s 1 -0.258463 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.412471D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725527 2 H s 1 0.682845 1 H s + 3 0.224410 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.811852676058 0.000000000000 0.000000000000 + 0.000000000000 61.811852676058 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015732 4.165465 0.000000 + + 2 2 0 0 -1.965571 -0.643832 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965571 -0.643832 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980958 -25.418065 61.331930 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017927 0.000000 0.000000 0.014494 + 2 H 0.000000 0.000000 -1.136963 0.000000 0.000000 -0.004855 + 3 H 0.000000 0.000000 -4.880963 0.000000 0.000000 -0.009639 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0904171868731189 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2925496121 2.06D-04 1.54D-04 31.3 + 2 -1.2925496337 1.43D-06 1.43D-06 31.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.292549633665 + One-electron energy = -2.565114423946 + Two-electron energy = 0.751163578097 + Nuclear repulsion energy = 0.521401212185 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2976 + 2 -0.0802 + 3 0.1435 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.976385D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656219 2 H s 3 0.656217 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021561D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.434951D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.772028 2 H s 3 -0.772018 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.875729689540 0.000000000000 0.000000000000 + 0.000000000000 60.875729689540 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.029878 0.000000 + + 2 2 0 0 -2.042959 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042959 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377424 -37.010578 60.403076 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.030023 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.303096 0.000000 0.000000 0.128447 + 3 H 0.000000 0.000000 -4.726927 0.000000 0.000000 -0.128449 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2925496336648483 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3425383607 2.46D-04 1.85D-04 31.4 + 2 -1.3425383889 1.22D-06 1.13D-06 31.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.342538388918 + One-electron energy = -2.662527394706 + Two-electron energy = 0.766156058801 + Nuclear repulsion energy = 0.553832946987 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3313 + 2 -0.0802 + 3 0.1890 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.313500D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641381 2 H s 3 0.641380 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021695D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.889636D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798318 2 H s 3 -0.798312 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.854274715628 0.000000000000 0.000000000000 + 0.000000000000 59.854274715628 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000014 -6.038712 0.000000 + + 2 2 0 0 -2.053979 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053979 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379493 -37.116420 59.389551 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.038790 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.488205 0.000000 0.000000 0.147842 + 3 H 0.000000 0.000000 -4.550584 0.000000 0.000000 -0.147843 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3425383889180906 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4001183646 1.75D-04 1.37D-04 31.4 + 2 -1.4001183777 7.94D-07 5.69D-07 31.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400118377715 + One-electron energy = -2.781750107861 + Two-electron energy = 0.785568158551 + Nuclear repulsion energy = 0.596063571595 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715736D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623701 2 H s 3 0.623701 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016595D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496418D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836439 2 H s 3 -0.836436 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.221734373952 0.000000000000 0.000000000000 + 0.000000000000 59.221734373952 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.062594 0.000000 + + 2 2 0 0 -2.060497 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060497 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410222 -37.404990 58.761922 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.062633 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.684348 0.000000 0.000000 0.163649 + 3 H 0.000000 0.000000 -4.378285 0.000000 0.000000 -0.163650 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4001183777153527 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4615218677 7.27D-05 6.00D-05 31.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.461521867686 + One-electron energy = -2.922629315306 + Two-electron energy = 0.809479646521 + Nuclear repulsion energy = 0.651627801099 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4182 + 2 -0.0801 + 3 0.3289 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.181525D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603841 2 H s 3 0.603841 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006316D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.289156D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.891773 2 H s 3 -0.891772 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.050928186976 0.000000000000 0.000000000000 + 0.000000000000 59.050928186976 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.103707 0.000000 + + 2 2 0 0 -2.060111 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060111 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.469430 -37.904939 58.592442 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.103724 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.887971 0.000000 0.000000 0.169403 + 3 H 0.000000 0.000000 -4.215752 0.000000 0.000000 -0.169403 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4615218676859278 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5258198739 2.40D-05 1.81D-05 31.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.525819873855 + One-electron energy = -3.102949831216 + Two-electron energy = 0.840965592396 + Nuclear repulsion energy = 0.736164364966 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4769 + 2 -0.0799 + 3 0.4420 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.769014D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580769 2 H s 3 0.580769 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.991340D-02 + MO Center= 0.0D+00, 0.0D+00, 3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.420002D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.982845 2 H s 3 -0.982844 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.947187161803 0.000000000000 0.000000000000 + 0.000000000000 58.947187161803 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.143652 0.000000 + + 2 2 0 0 -2.050552 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050552 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560337 -38.394066 58.489507 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.143660 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.104186 0.000000 0.000000 0.152917 + 3 H 0.000000 0.000000 -4.039474 0.000000 0.000000 -0.152917 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5258198738545814 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5786591740 3.98D-05 3.90D-05 31.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578659174012 + One-electron energy = -3.353854970134 + Two-electron energy = 0.885333623128 + Nuclear repulsion energy = 0.889862172994 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5581 + 2 -0.0797 + 3 0.6211 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.580735D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554402 2 H s 3 0.554402 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973807D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.211328D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.157399 2 H s 3 -1.157399 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.038646600305 0.000000000000 0.000000000000 + 0.000000000000 57.038646600305 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.081612 0.000000 + + 2 2 0 0 -2.029015 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029015 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.683177 -37.635575 56.595785 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.081617 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.293582 0.000000 0.000000 0.067766 + 3 H 0.000000 0.000000 -3.788035 0.000000 0.000000 -0.067766 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5786591740120075 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840867467 1.45D-05 1.29D-05 31.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086746671 + One-electron energy = -3.427501542122 + Two-electron energy = 0.889654064913 + Nuclear repulsion energy = 0.953760730538 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906381D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545754 2 H s 3 0.545754 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961431D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017228D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247495 2 H s 3 -1.247495 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.605602444246 0.000000000000 0.000000000000 + 0.000000000000 62.605602444246 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.388336 -0.000000 + + 2 2 0 0 -2.019636 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019636 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726176 -41.460368 62.119517 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.388337 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.522139 0.000000 0.000000 -0.001070 + 3 H 0.000000 0.000000 -3.866197 0.000000 0.000000 0.001070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840867466711845 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876644 3.42D-05 3.37D-05 31.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087664391 + One-electron energy = -3.404692605440 + Two-electron energy = 0.878807614866 + Nuclear repulsion energy = 0.941797326183 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901038D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545887 2 H s 3 0.545887 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956677D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.003531D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.245902 2 H s 3 -1.245902 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.324773219429 0.000000000000 0.000000000000 + 0.000000000000 69.324773219429 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.727064 -0.000000 + + 2 2 0 0 -2.019789 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019789 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725508 -45.902914 68.786519 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.727064 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.690319 0.000000 0.000000 0.000290 + 3 H 0.000000 0.000000 -4.036745 0.000000 0.000000 -0.000290 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876643909840 + neb: reducing timestep= 5.0000000000000010E-002 + neb: sum0a,sum0b,sum0,sum0_old= 1.1451058104000791E-002 1.3155856760850997E-002 1.3155856760850997E-002 1.1451058104000791E-002 1 F 5.0000000000000010E-002 + neb: ||,= 0.15696894661937957 0.51895925275685839 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.51895925275685839 1.3155856760850997E-002 1.1451058104000791E-002 + neb: ||,= 3.4519231250401692E-003 1.1451058104000791E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877378 2.16D-05 2.09D-05 31.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737829 + One-electron energy = -3.406413047683 + Two-electron energy = 0.879562639253 + Nuclear repulsion energy = 0.942762670601 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902076D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545861 1 H s 2 0.545861 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956970D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006189D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246211 1 H s 2 -1.246211 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.841692128745 0.000000000000 0.000000000000 + 0.000000000000 68.841692128745 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.703301 0.000000 + + 2 2 0 0 -2.019759 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019759 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725638 -45.583774 68.307188 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024634 0.000000 0.000000 0.000027 + 2 H 0.000000 0.000000 2.678668 0.000000 0.000000 -0.000027 + 3 H 0.000000 0.000000 -6.703301 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877378292904 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 31.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 31.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877382 2.64D-05 2.40D-05 31.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738178 + One-electron energy = -3.429584007055 + Two-electron energy = 0.891132414120 + Nuclear repulsion energy = 0.954363854757 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901966D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545864 1 H s 2 0.545864 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962319D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005909D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246178 1 H s 2 -1.246179 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.640236959887 0.000000000000 0.000000000000 + 0.000000000000 61.640236959887 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.338020 -0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725622 -40.820033 61.161647 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842018 0.000000 0.000000 0.000055 + 2 H 0.000000 0.000000 2.496003 0.000000 0.000000 -0.000055 + 3 H 0.000000 0.000000 -6.338021 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877381775837 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840819355 5.25D-05 5.22D-05 32.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584081935507 + One-electron energy = -3.460787714686 + Two-electron energy = 0.905659487769 + Nuclear repulsion energy = 0.971046291410 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5912 + 2 -0.0797 + 3 0.7033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.912359D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545604 1 H s 2 0.545604 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969432D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.032582D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249281 1 H s 2 -1.249282 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.331786278672 0.000000000000 0.000000000000 + 0.000000000000 54.331786278672 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.944754 0.000000 + + 2 2 0 0 -2.019464 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019464 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726916 -35.989677 53.909941 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.643086 0.000000 0.000000 -0.002601 + 2 H 0.000000 0.000000 2.301674 0.000000 0.000000 0.002601 + 3 H 0.000000 0.000000 -5.944759 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840819355066384 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5455574227 2.20D-04 2.07D-04 32.0 + 2 -1.5455574035 1.66D-06 1.57D-06 32.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.545557403476 + One-electron energy = -3.201877048722 + Two-electron energy = 0.867499962198 + Nuclear repulsion energy = 0.788819683048 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4998 + 2 -0.0800 + 3 0.4898 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.997994D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.572624 1 H s 2 0.572624 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997689D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.897653D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.025829 1 H s 2 -1.025832 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.101143250451 0.000000000000 0.000000000000 + 0.000000000000 52.101143250451 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.777897 0.000000 + + 2 2 0 0 -2.045053 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045053 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.596545 -34.033837 51.696617 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.788984 0.000000 0.000000 0.137875 + 2 H 0.000000 0.000000 1.988935 0.000000 0.000000 -0.137875 + 3 H 0.000000 0.000000 -5.777919 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5455574034756419 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4822860183 3.48D-04 3.02D-04 32.0 + 2 -1.4822860214 2.61D-06 2.24D-06 32.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.482286021356 + One-electron energy = -3.005818917715 + Two-electron energy = 0.833680279897 + Nuclear repulsion energy = 0.689852616462 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4355 + 2 -0.0802 + 3 0.3608 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.354896D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596751 1 H s 2 0.596751 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.017962D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.608332D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.915966 1 H s 2 -0.915971 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.212256547021 0.000000000000 0.000000000000 + 0.000000000000 52.212256547021 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.737345 -0.000000 + + 2 2 0 0 -2.058165 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058165 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.495196 -33.567174 51.806868 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.971033 0.000000 0.000000 0.167510 + 2 H 0.000000 0.000000 1.766364 0.000000 0.000000 -0.167510 + 3 H 0.000000 0.000000 -5.737397 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4822860213558386 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4221407927 4.60D-04 3.77D-04 32.1 + 2 -1.4221408339 2.79D-06 1.97D-06 32.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.422140833904 + One-electron energy = -2.860062786211 + Two-electron energy = 0.808545708959 + Nuclear repulsion energy = 0.629376243348 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3877 + 2 -0.0803 + 3 0.2760 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.876807D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616726 1 H s 2 0.616727 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031364D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.759715D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.854083 1 H s 2 -0.854092 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.574023793817 0.000000000000 0.000000000000 + 0.000000000000 52.574023793817 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.708754 -0.000000 + + 2 2 0 0 -2.061249 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061249 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428457 -33.240458 52.165826 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.134906 0.000000 0.000000 0.167312 + 2 H 0.000000 0.000000 1.573952 0.000000 0.000000 -0.167311 + 3 H 0.000000 0.000000 -5.708858 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4221408339035300 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3672804653 5.66D-04 4.45D-04 32.1 + 2 -1.3672806110 4.36D-06 4.04D-06 32.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.367280610998 + One-electron energy = -2.743155921067 + Two-electron energy = 0.789356700885 + Nuclear repulsion energy = 0.586518609183 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3484 + 2 -0.0804 + 3 0.2138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.483785D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633865 1 H s 2 0.633869 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039477D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.137848D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813472 1 H s 2 -0.813488 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.054731133504 0.000000000000 0.000000000000 + 0.000000000000 53.054731133504 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000029 5.682498 -0.000000 + + 2 2 0 0 -2.057591 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057591 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389318 -32.942376 52.642801 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.291046 0.000000 0.000000 0.155608 + 2 H 0.000000 0.000000 1.391651 0.000000 0.000000 -0.155607 + 3 H 0.000000 0.000000 -5.682696 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3672806109984137 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3185332650 6.77D-04 5.12D-04 32.1 + 2 -1.3185334911 2.73D-07 1.96D-07 32.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318533491095 + One-electron energy = -2.647620564807 + Two-electron energy = 0.774870668245 + Nuclear repulsion energy = 0.554216405467 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3151 + 2 -0.0804 + 3 0.1664 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.150847D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648553 1 H s 2 0.648556 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042920D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.664443D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.785022 1 H s 2 -0.785054 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.622419815496 0.000000000000 0.000000000000 + 0.000000000000 53.622419815496 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000052 5.655941 0.000000 + + 2 2 0 0 -2.049324 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049324 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375105 -32.643110 53.206082 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.442978 0.000000 0.000000 0.139101 + 2 H 0.000000 0.000000 1.213333 0.000000 0.000000 -0.139098 + 3 H 0.000000 0.000000 -5.656311 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3185334910945348 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2761987930 7.96D-04 5.85D-04 32.2 + 2 -1.2761990717 7.31D-06 7.30D-06 32.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276199071669 + One-electron energy = -2.569632218798 + Two-electron energy = 0.764250256972 + Nuclear repulsion energy = 0.529182890156 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2867 + 2 -0.0804 + 3 0.1298 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.867241D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660959 1 H s 2 0.660970 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042072D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.297863D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764445 1 H s 2 -0.764497 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.259167924730 0.000000000000 0.000000000000 + 0.000000000000 54.259167924730 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.627788 -0.000000 + + 2 2 0 0 -2.038272 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038272 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382947 -32.328751 53.837886 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.591660 0.000000 0.000000 0.121161 + 2 H 0.000000 0.000000 1.036802 0.000000 0.000000 -0.121155 + 3 H 0.000000 0.000000 -5.628462 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2761990716691183 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2400799241 9.24D-04 6.62D-04 32.2 + 2 -1.2400803451 8.07D-07 6.22D-07 32.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.240080345094 + One-electron energy = -2.506437528995 + Two-electron energy = 0.756817361913 + Nuclear repulsion energy = 0.509539821988 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2626 + 2 -0.0804 + 3 0.1011 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.625980D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671265 1 H s 2 0.671279 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037491D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999954 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.010843D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749283 1 H s 2 -0.749380 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.951284365682 0.000000000000 0.000000000000 + 0.000000000000 54.951284365682 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000076 5.597084 0.000000 + + 2 2 0 0 -2.025952 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025952 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409829 -31.989982 54.524629 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.737356 0.000000 0.000000 0.103643 + 2 H 0.000000 0.000000 0.860937 0.000000 0.000000 -0.103632 + 3 H 0.000000 0.000000 -5.598293 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2400803450943114 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2096501698 1.06D-03 7.53D-04 32.2 + 2 -1.2096507729 1.44D-06 1.10D-06 32.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209650772851 + One-electron energy = -2.455790481458 + Two-electron energy = 0.752034956474 + Nuclear repulsion energy = 0.494104752133 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2421 + 2 -0.0803 + 3 0.0784 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.421233D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679665 1 H s 2 0.679692 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029519D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999921 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.840148D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738001 1 H s 2 -0.738165 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.687501777415 0.000000000000 0.000000000000 + 0.000000000000 55.687501777415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000073 5.562953 0.000000 + + 2 2 0 0 -2.013515 -0.649477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013515 -0.649477 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451284 -31.619363 55.255130 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.880139 0.000000 0.000000 0.087565 + 2 H 0.000000 0.000000 0.684950 0.000000 0.000000 -0.087547 + 3 H 0.000000 0.000000 -5.565089 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2096507728511843 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1842277145 1.19D-03 8.63D-04 32.3 + 2 -1.1842285406 2.04D-06 1.57D-06 32.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184228540566 + One-electron energy = -2.415824541318 + Two-electron energy = 0.749492584880 + Nuclear repulsion energy = 0.482103415873 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2248 + 2 -0.0802 + 3 0.0603 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.247833D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686376 1 H s 2 0.686424 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018483D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999865 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.032098D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729559 1 H s 2 -0.729837 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.458756485627 0.000000000000 0.000000000000 + 0.000000000000 56.458756485627 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.524517 0.000000 + + 2 2 0 0 -2.001767 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001767 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.502911 -31.211005 56.020397 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.020019 0.000000 0.000000 0.073378 + 2 H 0.000000 0.000000 0.508228 0.000000 0.000000 -0.073346 + 3 H 0.000000 0.000000 -5.528247 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1842285405656150 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1631093572 1.33D-03 9.70D-04 32.3 + 2 -1.1631104454 2.60D-06 2.06D-06 32.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163110445411 + One-electron energy = -2.385023778796 + Two-electron energy = 0.748890087924 + Nuclear repulsion energy = 0.473023245460 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2101 + 2 -0.0800 + 3 0.0458 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.101333D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691611 1 H s 2 0.691696 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004400D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999771 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.579989D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723224 1 H s 2 -0.723693 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.258225290782 0.000000000000 0.000000000000 + 0.000000000000 57.258225290782 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000020 5.480837 -0.000000 + + 2 2 0 0 -1.991213 -0.649382 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991213 -0.649382 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560251 -30.760871 56.813658 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.156955 0.000000 0.000000 0.061144 + 2 H 0.000000 0.000000 0.330335 0.000000 0.000000 -0.061089 + 3 H 0.000000 0.000000 -5.487290 0.000000 0.000000 -0.000055 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1631104454111409 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1456467219 1.46D-03 1.07D-03 32.3 + 2 -1.1456481078 3.19D-06 2.63D-06 32.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145648107831 + One-electron energy = -2.362201493528 + Two-electron energy = 0.750024469821 + Nuclear repulsion energy = 0.466528915875 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1978 + 2 -0.0799 + 3 0.0341 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.978072D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695574 1 H s 2 0.695722 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986805D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999613 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.407621D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718444 1 H s 2 -0.719235 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.081139387226 0.000000000000 0.000000000000 + 0.000000000000 58.081139387226 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000142 5.430794 -0.000000 + + 2 2 0 0 -1.982122 -0.649286 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982122 -0.649286 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619374 -30.267064 57.630183 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.290873 0.000000 0.000000 0.050731 + 2 H 0.000000 0.000000 0.151005 0.000000 0.000000 -0.050638 + 3 H 0.000000 0.000000 -5.441878 0.000000 0.000000 -0.000093 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1456481078308385 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1312749776 1.59D-03 1.17D-03 32.4 + 2 -1.1312766918 4.18D-06 3.53D-06 32.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131276691834 + One-electron energy = -2.346473700872 + Two-electron energy = 0.752784361546 + Nuclear repulsion energy = 0.462412647491 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1875 + 2 -0.0796 + 3 0.0246 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.875171D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698440 1 H s 2 0.698696 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964537D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999346 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.460523D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714782 1 H s 2 -0.716108 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.924130988842 0.000000000000 0.000000000000 + 0.000000000000 58.924130988842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000331 5.372886 -0.000000 + + 2 2 0 0 -1.974595 -0.649131 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974595 -0.649131 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677267 -29.730192 58.466630 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.421631 0.000000 0.000000 0.041947 + 2 H 0.000000 0.000000 -0.029816 0.000000 0.000000 -0.041790 + 3 H 0.000000 0.000000 -5.391814 0.000000 0.000000 -0.000157 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1312766918343948 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1195192885 1.71D-03 1.26D-03 32.4 + 2 -1.1195213900 5.32D-06 4.74D-06 32.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119521389982 + One-electron energy = -2.337237939651 + Two-electron energy = 0.757148763455 + Nuclear repulsion energy = 0.460567786214 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1791 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790555D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700338 1 H s 2 0.700776 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935553D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998897 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.702190D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711859 1 H s 2 -0.714082 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.782486432164 0.000000000000 0.000000000000 + 0.000000000000 59.782486432164 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000567 5.304837 -0.000000 + + 2 2 0 0 -1.968624 -0.648888 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968624 -0.648888 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732051 -29.153686 59.318321 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.548846 0.000000 0.000000 0.034617 + 2 H 0.000000 0.000000 -0.211828 0.000000 0.000000 -0.034352 + 3 H 0.000000 0.000000 -5.337018 0.000000 0.000000 -0.000266 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1195213899820209 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100615886 1.91D-03 1.40D-03 32.4 + 2 -1.1100644716 7.68D-06 7.15D-06 32.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110064471570 + One-electron energy = -2.334893370161 + Two-electron energy = 0.763505299177 + Nuclear repulsion energy = 0.461323599414 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1724 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723720D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701299 1 H s 2 0.702054 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896456D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998118 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.119235D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713063 2 H s 1 0.709308 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.560966140082 0.000000000000 0.000000000000 + 0.000000000000 60.560966140082 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000749 5.218065 -0.000000 + + 2 2 0 0 -1.964201 -0.648506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964201 -0.648506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782857 -28.498806 60.090756 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.668231 0.000000 0.000000 0.028638 + 2 H 0.000000 0.000000 -0.395111 0.000000 0.000000 -0.028176 + 3 H 0.000000 0.000000 -5.273120 0.000000 0.000000 -0.000462 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100644715702521 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1024099613 2.13D-03 1.54D-03 32.5 + 2 -1.1024137828 1.10D-05 1.08D-05 32.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102413782810 + One-electron energy = -2.338651972983 + Two-electron energy = 0.771823368721 + Nuclear repulsion energy = 0.464414821452 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.673257D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701285 1 H s 2 0.702605 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.842642D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996752 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.972321D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713032 2 H s 1 0.706676 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.338277863243 0.000000000000 0.000000000000 + 0.000000000000 61.338277863243 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000625 5.109447 -0.000000 + + 2 2 0 0 -1.961185 -0.647929 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961185 -0.647929 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831240 -27.820104 60.862032 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.783169 0.000000 0.000000 0.023758 + 2 H 0.000000 0.000000 -0.579176 0.000000 0.000000 -0.022927 + 3 H 0.000000 0.000000 -5.203993 0.000000 0.000000 -0.000831 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1024137828103029 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963512206 2.50D-03 1.79D-03 32.5 + 2 -1.0963569861 1.32D-05 9.35D-06 32.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096356986082 + One-electron energy = -2.349346295609 + Two-electron energy = 0.782748679258 + Nuclear repulsion energy = 0.470240630269 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.641328D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699957 1 H s 2 0.702347 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.768281D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994232 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.633266D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714217 2 H s 1 0.703317 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.053003882073 0.000000000000 0.000000000000 + 0.000000000000 62.053003882073 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000399 4.961503 0.000000 + + 2 2 0 0 -1.959647 -0.647070 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959647 -0.647070 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879404 -27.113485 61.571209 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.890935 0.000000 0.000000 0.019834 + 2 H 0.000000 0.000000 -0.764122 0.000000 0.000000 -0.018258 + 3 H 0.000000 0.000000 -5.126813 0.000000 0.000000 -0.001576 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963569860816835 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917756769 3.12D-03 2.22D-03 32.5 + 2 -1.0917862307 3.71D-05 2.63D-05 32.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091786230679 + One-electron energy = -2.368531044715 + Two-electron energy = 0.797400087179 + Nuclear repulsion energy = 0.479344726857 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1634 + 2 -0.0767 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.634404D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700976 2 H s 1 0.696326 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.669453D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989114 3 H s 1 -0.167552 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.995059D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717218 2 H s 1 0.697906 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.663637486691 0.000000000000 0.000000000000 + 0.000000000000 62.663637486691 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003861 4.737108 0.000000 + + 2 2 0 0 -1.959945 -0.645826 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959945 -0.645826 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930827 -26.411998 62.177102 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.989995 0.000000 0.000000 0.016679 + 2 H 0.000000 0.000000 -0.950853 0.000000 0.000000 -0.013419 + 3 H 0.000000 0.000000 -5.039141 0.000000 0.000000 -0.003260 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917862306790735 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0891361541 4.32D-03 3.12D-03 32.6 + 2 -1.0891675789 2.42D-04 1.73D-04 32.6 + 3 -1.0891676718 4.28D-06 3.49D-06 32.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089167671791 + One-electron energy = -2.401773449016 + Two-electron energy = 0.819307996271 + Nuclear repulsion energy = 0.493297780954 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1679 + 2 -0.0756 + 3 0.0111 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.679175D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697343 2 H s 1 0.686230 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.555114D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975552 3 H s 1 -0.242244 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.114598D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723857 2 H s 1 0.685868 1 H s + 3 0.210730 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.984985160320 0.000000000000 0.000000000000 + 0.000000000000 62.984985160320 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013203 4.297800 0.000000 + + 2 2 0 0 -1.963908 -0.644101 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963908 -0.644101 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983567 -25.819058 62.495954 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.072352 0.000000 0.000000 0.014106 + 2 H 0.000000 0.000000 -1.140686 0.000000 0.000000 -0.005893 + 3 H 0.000000 0.000000 -4.931666 0.000000 0.000000 -0.008213 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0891676717909538 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2883269078 1.99D-04 1.49D-04 32.6 + 2 -1.2883269280 5.56D-07 5.56D-07 32.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288326928008 + One-electron energy = -2.552098120427 + Two-electron energy = 0.747495015265 + Nuclear repulsion energy = 0.516276177154 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2948 + 2 -0.0802 + 3 0.1399 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.948139D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657452 2 H s 3 0.657451 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018437D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.398968D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770032 2 H s 3 -0.770023 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.119082603948 0.000000000000 0.000000000000 + 0.000000000000 62.119082603948 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.091486 0.000000 + + 2 2 0 0 -2.041796 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041796 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378596 -37.757118 61.636775 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.091609 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317333 0.000000 0.000000 0.126607 + 3 H 0.000000 0.000000 -4.774276 0.000000 0.000000 -0.126609 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2883269280079068 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3411239879 2.38D-04 1.79D-04 32.7 + 2 -1.3411240144 1.22D-06 1.14D-06 32.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341124014422 + One-electron energy = -2.653730796109 + Two-electron energy = 0.762739574918 + Nuclear repulsion energy = 0.549867206770 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3304 + 2 -0.0802 + 3 0.1876 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.303851D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641807 2 H s 3 0.641806 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018198D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.875946D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797498 2 H s 3 -0.797494 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.280049556809 0.000000000000 0.000000000000 + 0.000000000000 61.280049556809 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.114718 0.000000 + + 2 2 0 0 -2.053736 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053736 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379063 -38.039980 60.804256 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.114779 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.521409 0.000000 0.000000 0.147359 + 3 H 0.000000 0.000000 -4.593370 0.000000 0.000000 -0.147360 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3411240144215626 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000548266 1.71D-04 1.34D-04 32.7 + 2 -1.4000548390 7.69D-07 5.50D-07 32.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400054839049 + One-electron energy = -2.776545913862 + Two-electron energy = 0.783026191248 + Nuclear repulsion energy = 0.593464883565 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3715 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715277D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623721 2 H s 3 0.623721 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013692D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.495680D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836390 2 H s 3 -0.836388 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.448106414529 0.000000000000 0.000000000000 + 0.000000000000 60.448106414529 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.129085 0.000000 + + 2 2 0 0 -2.060493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410173 -38.215536 59.978773 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129115 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.717395 0.000000 0.000000 0.163637 + 3 H 0.000000 0.000000 -4.411720 0.000000 0.000000 -0.163637 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000548390491008 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4601655790 2.38D-05 1.94D-05 32.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460165579035 + One-electron energy = -2.917170431649 + Two-electron energy = 0.807850498068 + Nuclear repulsion energy = 0.649154354546 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4171 + 2 -0.0801 + 3 0.3269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.170563D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604296 2 H s 3 0.604296 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005486D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.269405D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890313 2 H s 3 -0.890312 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.577167686098 0.000000000000 0.000000000000 + 0.000000000000 59.577167686098 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.131142 0.000000 + + 2 2 0 0 -2.060205 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060205 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467849 -38.240597 59.114596 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131158 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897686 0.000000 0.000000 0.169445 + 3 H 0.000000 0.000000 -4.233472 0.000000 0.000000 -0.169445 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4601655790346795 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5217801311 2.75D-05 2.31D-05 32.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521780131124 + One-electron energy = -3.091316027259 + Two-electron energy = 0.839404446242 + Nuclear repulsion energy = 0.730131449893 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4726 + 2 -0.0799 + 3 0.4333 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.726370D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582344 2 H s 3 0.582344 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993067D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.333302D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.975330 2 H s 3 -0.975329 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.589859510111 0.000000000000 0.000000000000 + 0.000000000000 58.589859510111 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.121603 0.000000 + + 2 2 0 0 -2.051493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553549 -38.123632 58.134953 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.121611 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.080049 0.000000 0.000000 0.155128 + 3 H 0.000000 0.000000 -4.041562 0.000000 0.000000 -0.155128 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5217801311242953 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5757416130 3.69D-05 3.69D-05 32.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575741612978 + One-electron energy = -3.329233843680 + Two-electron energy = 0.881053428874 + Nuclear repulsion energy = 0.872438801829 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5500 + 2 -0.0798 + 3 0.6021 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.500353D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556701 2 H s 3 0.556701 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975365D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.020928D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.137158 2 H s 3 -1.137157 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.303780499896 0.000000000000 0.000000000000 + 0.000000000000 57.303780499896 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.092770 0.000000 + + 2 2 0 0 -2.031316 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031316 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671912 -37.771416 56.858860 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092775 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279574 0.000000 0.000000 0.080913 + 3 H 0.000000 0.000000 -3.813201 0.000000 0.000000 -0.080913 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5757416129776236 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840860891 1.50D-06 1.50D-06 32.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086089145 + One-electron energy = -3.429178684915 + Two-electron energy = 0.890369896963 + Nuclear repulsion energy = 0.954722698807 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5908 + 2 -0.0796 + 3 0.7020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907594D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545723 2 H s 3 0.545723 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961727D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.020338D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247857 2 H s 3 -1.247857 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.219096828450 0.000000000000 0.000000000000 + 0.000000000000 62.219096828450 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.368331 0.000000 + + 2 2 0 0 -2.019601 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019601 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726328 -41.205180 61.736013 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.368332 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512406 0.000000 0.000000 -0.001379 + 3 H 0.000000 0.000000 -3.855927 0.000000 0.000000 0.001379 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840860891450717 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 32.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 32.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877129 3.30D-05 3.03D-05 32.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087712859 + One-electron energy = -3.406308465916 + Two-electron energy = 0.879433125350 + Nuclear repulsion energy = 0.942787627706 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902852D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545842 2 H s 3 0.545842 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956886D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008178D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246442 2 H s 3 -1.246442 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.952320928441 0.000000000000 0.000000000000 + 0.000000000000 68.952320928441 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.708780 -0.000000 + + 2 2 0 0 -2.019737 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019737 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725735 -45.657263 68.416958 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.708781 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681579 0.000000 0.000000 -0.000170 + 3 H 0.000000 0.000000 -4.027201 0.000000 0.000000 0.000170 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877128592741 + neb: sum0a,sum0b,sum0,sum0_old= 1.1451058104000791E-002 1.1409644099051113E-002 1.1409644099051113E-002 1.1451058104000791E-002 2 T 5.0000000000000010E-002 + neb: imax,Gmax= 54 2.5924954892591449E-002 + + neb: Path Energy # 21 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877378292904 + neb: 3 -1.5840877381775837 + neb: 4 -1.5840819355066384 + neb: 5 -1.5455574034756419 + neb: 6 -1.4822860213558386 + neb: 7 -1.4221408339035300 + neb: 8 -1.3672806109984137 + neb: 9 -1.3185334910945348 + neb: 10 -1.2761990716691183 + neb: 11 -1.2400803450943114 + neb: 12 -1.2096507728511843 + neb: 13 -1.1842285405656150 + neb: 14 -1.1631104454111409 + neb: 15 -1.1456481078308385 + neb: 16 -1.1312766918343948 + neb: 17 -1.1195213899820209 + neb: 18 -1.1100644715702521 + neb: 19 -1.1024137828103029 + neb: 20 -1.0963569860816835 + neb: 21 -1.0917862306790735 + neb: 22 -1.0891676717909538 + neb: 23 -1.2883269280079068 + neb: 24 -1.3411240144215626 + neb: 25 -1.4000548390491008 + neb: 26 -1.4601655790346795 + neb: 27 -1.5217801311242953 + neb: 28 -1.5757416129776236 + neb: 29 -1.5840860891450717 + neb: 30 -1.5840877128592741 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129744 +H 0.000000 0.000000 1.417489 +H 0.000000 0.000000 -3.547233 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033108 +H 0.000000 0.000000 1.320827 +H 0.000000 0.000000 -3.353935 + 3 +energy= -1.584082 +H 0.000000 0.000000 1.927837 +H 0.000000 0.000000 1.217993 +H 0.000000 0.000000 -3.145830 + 3 +energy= -1.545557 +H 0.000000 0.000000 2.005043 +H 0.000000 0.000000 1.052499 +H 0.000000 0.000000 -3.057542 + 3 +energy= -1.482286 +H 0.000000 0.000000 2.101379 +H 0.000000 0.000000 0.934719 +H 0.000000 0.000000 -3.036098 + 3 +energy= -1.422141 +H 0.000000 0.000000 2.188097 +H 0.000000 0.000000 0.832899 +H 0.000000 0.000000 -3.020996 + 3 +energy= -1.367281 +H 0.000000 0.000000 2.270723 +H 0.000000 0.000000 0.736429 +H 0.000000 0.000000 -3.007152 + 3 +energy= -1.318533 +H 0.000000 0.000000 2.351122 +H 0.000000 0.000000 0.642068 +H 0.000000 0.000000 -2.993190 + 3 +energy= -1.276199 +H 0.000000 0.000000 2.429801 +H 0.000000 0.000000 0.548652 +H 0.000000 0.000000 -2.978453 + 3 +energy= -1.240080 +H 0.000000 0.000000 2.506900 +H 0.000000 0.000000 0.455588 +H 0.000000 0.000000 -2.962488 + 3 +energy= -1.209651 +H 0.000000 0.000000 2.582457 +H 0.000000 0.000000 0.362460 +H 0.000000 0.000000 -2.944917 + 3 +energy= -1.184229 +H 0.000000 0.000000 2.656478 +H 0.000000 0.000000 0.268943 +H 0.000000 0.000000 -2.925421 + 3 +energy= -1.163110 +H 0.000000 0.000000 2.728942 +H 0.000000 0.000000 0.174806 +H 0.000000 0.000000 -2.903748 + 3 +energy= -1.145648 +H 0.000000 0.000000 2.799808 +H 0.000000 0.000000 0.079908 +H 0.000000 0.000000 -2.879717 + 3 +energy= -1.131277 +H 0.000000 0.000000 2.869002 +H 0.000000 0.000000 -0.015778 +H 0.000000 0.000000 -2.853224 + 3 +energy= -1.119521 +H 0.000000 0.000000 2.936322 +H 0.000000 0.000000 -0.112095 +H 0.000000 0.000000 -2.824227 + 3 +energy= -1.110064 +H 0.000000 0.000000 2.999498 +H 0.000000 0.000000 -0.209084 +H 0.000000 0.000000 -2.790414 + 3 +energy= -1.102414 +H 0.000000 0.000000 3.060320 +H 0.000000 0.000000 -0.306486 +H 0.000000 0.000000 -2.753834 + 3 +energy= -1.096357 +H 0.000000 0.000000 3.117347 +H 0.000000 0.000000 -0.404356 +H 0.000000 0.000000 -2.712992 + 3 +energy= -1.091786 +H 0.000000 0.000000 3.169767 +H 0.000000 0.000000 -0.503170 +H 0.000000 0.000000 -2.666598 + 3 +energy= -1.089168 +H 0.000000 0.000000 3.213349 +H 0.000000 0.000000 -0.603625 +H 0.000000 0.000000 -2.609724 + 3 +energy= -1.288327 +H 0.000000 0.000000 3.223539 +H 0.000000 0.000000 -0.697103 +H 0.000000 0.000000 -2.526437 + 3 +energy= -1.341124 +H 0.000000 0.000000 3.235800 +H 0.000000 0.000000 -0.805095 +H 0.000000 0.000000 -2.430706 + 3 +energy= -1.400055 +H 0.000000 0.000000 3.243387 +H 0.000000 0.000000 -0.908806 +H 0.000000 0.000000 -2.334581 + 3 +energy= -1.460166 +H 0.000000 0.000000 3.244468 +H 0.000000 0.000000 -1.004212 +H 0.000000 0.000000 -2.240256 + 3 +energy= -1.521780 +H 0.000000 0.000000 3.239416 +H 0.000000 0.000000 -1.100714 +H 0.000000 0.000000 -2.138702 + 3 +energy= -1.575742 +H 0.000000 0.000000 3.224156 +H 0.000000 0.000000 -1.206298 +H 0.000000 0.000000 -2.017858 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.369975 +H 0.000000 0.000000 -1.329507 +H 0.000000 0.000000 -2.040468 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.550132 +H 0.000000 0.000000 -1.419030 +H 0.000000 0.000000 -2.131102 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 21 -1.383877 -1.145648 -1.584088 -1.089168 0.02592 0.00639 0.00032 0.00011 32.9 + ok + + it,converged= 21 F + neb: iteration # 22 + neb: using fixed point + neb: ||,= 3.4456753420785951E-003 1.1409644099051113E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877373 2.16D-05 2.09D-05 33.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737341 + One-electron energy = -3.406396282667 + Two-electron energy = 0.879557773976 + Nuclear repulsion energy = 0.942750771350 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902040D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545862 1 H s 2 0.545862 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956969D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006099D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246201 1 H s 2 -1.246201 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.843952066451 0.000000000000 0.000000000000 + 0.000000000000 68.843952066451 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.703412 0.000000 + + 2 2 0 0 -2.019760 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019760 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725633 -45.585255 68.309431 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.024697 0.000000 0.000000 0.000036 + 2 H 0.000000 0.000000 2.678715 0.000000 0.000000 -0.000036 + 3 H 0.000000 0.000000 -6.703412 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877373407944 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877386 2.65D-05 2.41D-05 33.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087738551 + One-electron energy = -3.429598042436 + Two-electron energy = 0.891137816678 + Nuclear repulsion energy = 0.954372487208 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901982D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545864 1 H s 2 0.545864 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962321D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005951D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246183 1 H s 2 -1.246183 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.637545924620 0.000000000000 0.000000000000 + 0.000000000000 61.637545924620 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.337880 -0.000000 + + 2 2 0 0 -2.019762 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019762 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725624 -40.818260 61.158977 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.841945 0.000000 0.000000 0.000051 + 2 H 0.000000 0.000000 2.495937 0.000000 0.000000 -0.000051 + 3 H 0.000000 0.000000 -6.337881 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877385508119 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840805207 5.19D-05 5.17D-05 33.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584080520711 + One-electron energy = -3.461100906729 + Two-electron energy = 0.905699941745 + Nuclear repulsion energy = 0.971320444273 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5914 + 2 -0.0797 + 3 0.7036 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.913522D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545575 1 H s 2 0.545575 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969401D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.035569D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249630 1 H s 2 -1.249630 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.336156733035 0.000000000000 0.000000000000 + 0.000000000000 54.336156733035 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.945036 0.000000 + + 2 2 0 0 -2.019431 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019431 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727062 -35.993028 53.914278 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.642970 0.000000 0.000000 -0.002900 + 2 H 0.000000 0.000000 2.302072 0.000000 0.000000 0.002900 + 3 H 0.000000 0.000000 -5.945041 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840805207109541 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5457021557 2.80D-06 2.70D-06 33.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.545702155692 + One-electron energy = -3.202546308068 + Two-electron energy = 0.867650498083 + Nuclear repulsion energy = 0.789193654294 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5000 + 2 -0.0800 + 3 0.4902 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.999835D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.572560 1 H s 2 0.572560 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997686D-02 + MO Center= 0.0D+00, 0.0D+00, -3.1D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.901577D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.026194 1 H s 2 -1.026196 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.076956516168 0.000000000000 0.000000000000 + 0.000000000000 52.076956516168 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000009 5.776621 0.000000 + + 2 2 0 0 -2.045006 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.045006 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.596833 -34.019097 51.672618 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.787821 0.000000 0.000000 0.137730 + 2 H 0.000000 0.000000 1.988822 0.000000 0.000000 -0.137730 + 3 H 0.000000 0.000000 -5.776644 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5457021556915684 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4823813317 4.41D-06 4.37D-06 33.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.482381331718 + One-electron energy = -3.006184946267 + Two-electron energy = 0.833780813309 + Nuclear repulsion energy = 0.690022801239 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4356 + 2 -0.0802 + 3 0.3610 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.355718D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.596717 1 H s 2 0.596718 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018005D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.609877D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.916086 1 H s 2 -0.916091 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.188509664677 0.000000000000 0.000000000000 + 0.000000000000 52.188509664677 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000016 5.736049 -0.000000 + + 2 2 0 0 -2.058153 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058153 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.495321 -33.552301 51.783305 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.970100 0.000000 0.000000 0.167496 + 2 H 0.000000 0.000000 1.766000 0.000000 0.000000 -0.167495 + 3 H 0.000000 0.000000 -5.736101 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4823813317183205 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4222053019 5.48D-06 5.22D-06 33.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.422205301879 + One-electron energy = -2.860319933841 + Two-electron energy = 0.808626009236 + Nuclear repulsion energy = 0.629488622726 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3877 + 2 -0.0803 + 3 0.2761 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.877286D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.616705 1 H s 2 0.616706 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.031427D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999995 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.760517D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.854138 1 H s 2 -0.854147 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.551222450362 0.000000000000 0.000000000000 + 0.000000000000 52.551222450362 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.707490 -0.000000 + + 2 2 0 0 -2.061250 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061250 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.428515 -33.226033 52.143202 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.134082 0.000000 0.000000 0.167320 + 2 H 0.000000 0.000000 1.573512 0.000000 0.000000 -0.167320 + 3 H 0.000000 0.000000 -5.707594 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4222053018793919 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3673323304 7.25D-06 5.54D-06 33.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.367332330369 + One-electron energy = -2.743372225709 + Two-electron energy = 0.789428570533 + Nuclear repulsion energy = 0.586611324807 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3484 + 2 -0.0804 + 3 0.2138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.484145D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633849 1 H s 2 0.633853 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039545D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.138385D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.813505 1 H s 2 -0.813521 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.032856920332 0.000000000000 0.000000000000 + 0.000000000000 53.032856920332 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000029 5.681281 -0.000000 + + 2 2 0 0 -2.057597 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057597 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.389344 -32.928549 52.621097 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.290271 0.000000 0.000000 0.155623 + 2 H 0.000000 0.000000 1.391208 0.000000 0.000000 -0.155622 + 3 H 0.000000 0.000000 -5.681480 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3673323303692224 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3185783342 7.05D-06 5.49D-06 33.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.318578334172 + One-electron energy = -2.647815426543 + Two-electron energy = 0.774937504346 + Nuclear repulsion energy = 0.554299588025 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3151 + 2 -0.0804 + 3 0.1665 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.151150D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.648539 1 H s 2 0.648543 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042992D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999985 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.664852D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.785045 1 H s 2 -0.785078 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.601471850829 0.000000000000 0.000000000000 + 0.000000000000 53.601471850829 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000052 5.654777 0.000000 + + 2 2 0 0 -2.049334 -0.649517 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049334 -0.649517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375108 -32.629948 53.185297 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.442235 0.000000 0.000000 0.139118 + 2 H 0.000000 0.000000 1.212912 0.000000 0.000000 -0.139116 + 3 H 0.000000 0.000000 -5.655147 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3185783341724751 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2762387082 1.10D-05 7.35D-06 33.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.276238708201 + One-electron energy = -2.569811745387 + Two-electron energy = 0.764313160257 + Nuclear repulsion energy = 0.529259876930 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2868 + 2 -0.0804 + 3 0.1298 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.867506D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660947 1 H s 2 0.660959 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042148D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999974 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.298192D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764462 1 H s 2 -0.764515 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.239172318235 0.000000000000 0.000000000000 + 0.000000000000 54.239172318235 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000046 5.626681 -0.000000 + + 2 2 0 0 -2.038284 -0.649510 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038284 -0.649510 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382929 -32.316299 53.818046 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.590944 0.000000 0.000000 0.121179 + 2 H 0.000000 0.000000 1.036412 0.000000 0.000000 -0.121174 + 3 H 0.000000 0.000000 -5.627356 0.000000 0.000000 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2762387082008702 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2401152484 9.77D-06 7.39D-06 33.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.240115248382 + One-electron energy = -2.506604113112 + Two-electron energy = 0.756876879328 + Nuclear repulsion energy = 0.509611985401 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2626 + 2 -0.0804 + 3 0.1011 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.626214D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.671255 1 H s 2 0.671270 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037564D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999954 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.011112D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749297 1 H s 2 -0.749394 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.932285064072 0.000000000000 0.000000000000 + 0.000000000000 54.932285064072 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000076 5.596038 0.000000 + + 2 2 0 0 -2.025965 -0.649498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.025965 -0.649498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.409794 -31.978284 54.505777 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.736665 0.000000 0.000000 0.103660 + 2 H 0.000000 0.000000 0.860582 0.000000 0.000000 -0.103650 + 3 H 0.000000 0.000000 -5.597247 0.000000 0.000000 -0.000010 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2401152483824451 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2096812298 1.13D-05 9.03D-06 33.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.209681229840 + One-electron energy = -2.455945229531 + Two-electron energy = 0.752091307071 + Nuclear repulsion energy = 0.494172692621 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2421 + 2 -0.0803 + 3 0.0784 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.421440D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679657 1 H s 2 0.679684 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.029585D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999921 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.842386D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738011 1 H s 2 -0.738176 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.669557210504 0.000000000000 0.000000000000 + 0.000000000000 55.669557210504 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000073 5.561972 0.000000 + + 2 2 0 0 -2.013529 -0.649477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.013529 -0.649477 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.451234 -31.608465 55.237325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.879476 0.000000 0.000000 0.087582 + 2 H 0.000000 0.000000 0.684633 0.000000 0.000000 -0.087564 + 3 H 0.000000 0.000000 -5.564109 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2096812298395223 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1842547923 1.30D-05 1.07D-05 33.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.184254792344 + One-electron energy = -2.415967985144 + Two-electron energy = 0.749545845079 + Nuclear repulsion energy = 0.482167347721 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2248 + 2 -0.0802 + 3 0.0603 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.248016D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686369 1 H s 2 0.686417 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.018539D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999865 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.033970D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729567 1 H s 2 -0.729846 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.441933601143 0.000000000000 0.000000000000 + 0.000000000000 56.441933601143 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.523605 0.000000 + + 2 2 0 0 -2.001780 -0.649441 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.001780 -0.649441 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.502851 -31.200952 56.003705 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.019386 0.000000 0.000000 0.073393 + 2 H 0.000000 0.000000 0.507952 0.000000 0.000000 -0.073361 + 3 H 0.000000 0.000000 -5.527337 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1842547923439350 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1631327399 1.47D-05 1.23D-05 33.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.163132739937 + One-electron energy = -2.385156194202 + Two-electron energy = 0.748940265903 + Nuclear repulsion energy = 0.473083188362 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2101 + 2 -0.0800 + 3 0.0458 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.101492D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691605 1 H s 2 0.691691 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.004442D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999771 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.581560D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723230 1 H s 2 -0.723700 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.242589988272 0.000000000000 0.000000000000 + 0.000000000000 57.242589988272 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000019 5.479997 -0.000000 + + 2 2 0 0 -1.991224 -0.649382 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991224 -0.649382 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.560187 -30.751701 56.798145 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.156356 0.000000 0.000000 0.061157 + 2 H 0.000000 0.000000 0.330098 0.000000 0.000000 -0.061103 + 3 H 0.000000 0.000000 -5.486454 0.000000 0.000000 -0.000055 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1631327399370399 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1456667586 1.65D-05 1.40D-05 33.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.145666758598 + One-electron energy = -2.362323165064 + Two-electron energy = 0.750071563823 + Nuclear repulsion energy = 0.466584842643 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1978 + 2 -0.0799 + 3 0.0341 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.978209D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695569 1 H s 2 0.695718 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.986831D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999613 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.408947D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718449 1 H s 2 -0.719240 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.066740455092 0.000000000000 0.000000000000 + 0.000000000000 58.066740455092 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000142 5.430029 -0.000000 + + 2 2 0 0 -1.982132 -0.649285 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982132 -0.649285 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.619312 -30.258798 57.615896 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.290311 0.000000 0.000000 0.050742 + 2 H 0.000000 0.000000 0.150807 0.000000 0.000000 -0.050649 + 3 H 0.000000 0.000000 -5.441118 0.000000 0.000000 -0.000093 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1456667585980960 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1312921878 1.85D-05 1.59D-05 33.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.131292187818 + One-electron energy = -2.346585302362 + Two-electron energy = 0.752828443312 + Nuclear repulsion energy = 0.462464671232 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1875 + 2 -0.0796 + 3 0.0246 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.875290D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698436 1 H s 2 0.698692 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964544D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999346 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.461660D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714785 1 H s 2 -0.716113 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.910960654370 0.000000000000 0.000000000000 + 0.000000000000 58.910960654370 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000330 5.372194 -0.000000 + + 2 2 0 0 -1.974603 -0.649130 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.974603 -0.649130 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.677210 -29.722819 58.453562 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.421106 0.000000 0.000000 0.041956 + 2 H 0.000000 0.000000 -0.029977 0.000000 0.000000 -0.041800 + 3 H 0.000000 0.000000 -5.391129 0.000000 0.000000 -0.000156 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1312921878175179 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1195344406 2.08D-05 1.81D-05 33.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.119534440647 + One-electron energy = -2.337341065843 + Two-electron energy = 0.757190188096 + Nuclear repulsion energy = 0.460616437099 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1791 + 2 -0.0794 + 3 0.0170 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.790659D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700335 1 H s 2 0.700773 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.935538D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998897 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.703203D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711861 1 H s 2 -0.714085 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.770401700805 0.000000000000 0.000000000000 + 0.000000000000 59.770401700805 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000566 5.304211 -0.000000 + + 2 2 0 0 -1.968631 -0.648887 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968631 -0.648887 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.732003 -29.147131 59.306330 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.548353 0.000000 0.000000 0.034625 + 2 H 0.000000 0.000000 -0.211952 0.000000 0.000000 -0.034360 + 3 H 0.000000 0.000000 -5.336401 0.000000 0.000000 -0.000265 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1195344406474148 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1100756824 2.48D-05 2.21D-05 33.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110075682407 + One-electron energy = -2.334991926420 + Two-electron energy = 0.763545650224 + Nuclear repulsion energy = 0.461370593789 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1724 + 2 -0.0790 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.723817D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701296 1 H s 2 0.702052 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.896403D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998118 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.120187D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713067 2 H s 1 0.709309 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.549559528448 0.000000000000 0.000000000000 + 0.000000000000 60.549559528448 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000747 5.217481 -0.000000 + + 2 2 0 0 -1.964206 -0.648505 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964206 -0.648505 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.782819 -28.492833 60.079438 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.667756 0.000000 0.000000 0.028645 + 2 H 0.000000 0.000000 -0.395206 0.000000 0.000000 -0.028184 + 3 H 0.000000 0.000000 -5.272550 0.000000 0.000000 -0.000461 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1100756824065210 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1024236362 3.04D-05 2.73D-05 33.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102423636245 + One-electron energy = -2.338746568576 + Two-electron energy = 0.771862613273 + Nuclear repulsion energy = 0.464460319058 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1673 + 2 -0.0784 + 3 0.0070 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.673348D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701282 1 H s 2 0.702603 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.842556D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996752 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.981738D-03 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713036 2 H s 1 0.706676 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.327492471895 0.000000000000 0.000000000000 + 0.000000000000 61.327492471895 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000620 5.108902 -0.000000 + + 2 2 0 0 -1.961190 -0.647928 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961190 -0.647928 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.831215 -27.814689 60.851331 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.782709 0.000000 0.000000 0.023764 + 2 H 0.000000 0.000000 -0.579241 0.000000 0.000000 -0.022934 + 3 H 0.000000 0.000000 -5.203468 0.000000 0.000000 -0.000830 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1024236362450206 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0963662916 4.01D-05 2.85D-05 33.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096366291562 + One-electron energy = -2.349441744923 + Two-electron energy = 0.782788624736 + Nuclear repulsion energy = 0.470286828625 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1641 + 2 -0.0777 + 3 0.0046 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.641422D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699955 1 H s 2 0.702344 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.768150D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994232 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.643536D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714222 2 H s 1 0.703316 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.042325527520 0.000000000000 0.000000000000 + 0.000000000000 62.042325527520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000406 4.960970 0.000000 + + 2 2 0 0 -1.959651 -0.647068 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959651 -0.647068 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879393 -27.108381 61.560614 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.890470 0.000000 0.000000 0.019839 + 2 H 0.000000 0.000000 -0.764161 0.000000 0.000000 -0.018264 + 3 H 0.000000 0.000000 -5.126309 0.000000 0.000000 -0.001576 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0963662915618178 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0917959531 7.09D-05 5.01D-05 33.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091795953136 + One-electron energy = -2.368633124488 + Two-electron energy = 0.797442895406 + Nuclear repulsion energy = 0.479394275947 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1635 + 2 -0.0767 + 3 0.0050 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.634512D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700973 2 H s 1 0.696323 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.669258D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.989113 3 H s 1 -0.167573 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.007602D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717225 2 H s 1 0.697903 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.652519764585 0.000000000000 0.000000000000 + 0.000000000000 62.652519764585 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.003873 4.736557 0.000000 + + 2 2 0 0 -1.959948 -0.645823 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.959948 -0.645823 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930836 -26.406969 62.166070 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.989500 0.000000 0.000000 0.016684 + 2 H 0.000000 0.000000 -0.950868 0.000000 0.000000 -0.013424 + 3 H 0.000000 0.000000 -5.038632 0.000000 0.000000 -0.003260 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0917959531355330 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0891808537 4.73D-05 3.69D-05 33.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089180853678 + One-electron energy = -2.401893634166 + Two-electron energy = 0.819357090168 + Nuclear repulsion energy = 0.493355690320 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1679 + 2 -0.0755 + 3 0.0112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.679325D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697339 2 H s 1 0.686226 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.554839D-02 + MO Center= 0.0D+00, 0.0D+00, -2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.975550 3 H s 1 -0.242269 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.116442D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.723868 2 H s 1 0.685863 1 H s + 3 0.210769 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.972082637840 0.000000000000 0.000000000000 + 0.000000000000 62.972082637840 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.013223 4.297184 0.000000 + + 2 2 0 0 -1.963912 -0.644097 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.963912 -0.644097 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.983599 -25.813679 62.483152 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071758 0.000000 0.000000 0.014111 + 2 H 0.000000 0.000000 -1.140650 0.000000 0.000000 -0.005898 + 3 H 0.000000 0.000000 -4.931108 0.000000 0.000000 -0.008213 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0891808536781680 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2883751177 2.28D-06 1.64D-06 33.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.288375117703 + One-electron energy = -2.552246388896 + Two-electron energy = 0.747536753395 + Nuclear repulsion energy = 0.516334517798 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2948 + 2 -0.0802 + 3 0.1399 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.948461D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.657438 2 H s 3 0.657437 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018473D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.399376D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.770055 2 H s 3 -0.770046 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.104717169520 0.000000000000 0.000000000000 + 0.000000000000 62.104717169520 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.090777 0.000000 + + 2 2 0 0 -2.041810 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.041810 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.378582 -37.748493 61.622521 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090901 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.317170 0.000000 0.000000 0.126629 + 3 H 0.000000 0.000000 -4.773731 0.000000 0.000000 -0.126630 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2883751177030156 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 33.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3411410462 2.86D-06 2.22D-06 33.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341141046222 + One-electron energy = -2.653833071929 + Two-electron energy = 0.762778906103 + Nuclear repulsion energy = 0.549913119603 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3304 + 2 -0.0802 + 3 0.1876 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.303967D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641802 2 H s 3 0.641801 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018237D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.876111D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797508 2 H s 3 -0.797504 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.263424172441 0.000000000000 0.000000000000 + 0.000000000000 61.263424172441 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.113838 0.000000 + + 2 2 0 0 -2.053739 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053739 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379068 -38.029219 60.787760 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.113899 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.521027 0.000000 0.000000 0.147365 + 3 H 0.000000 0.000000 -4.592872 0.000000 0.000000 -0.147365 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3411410462222015 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 33.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4000501239 1.73D-06 1.64D-06 34.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400050123914 + One-electron energy = -2.776582403275 + Two-electron energy = 0.783047694892 + Nuclear repulsion energy = 0.593484584470 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3715 + 2 -0.0801 + 3 0.2496 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715243D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623723 2 H s 3 0.623722 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.013719D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.495625D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836387 2 H s 3 -0.836385 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.436652752242 0.000000000000 0.000000000000 + 0.000000000000 60.436652752242 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.128462 0.000000 + + 2 2 0 0 -2.060493 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060493 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410169 -38.207908 59.967408 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.128493 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.717070 0.000000 0.000000 0.163636 + 3 H 0.000000 0.000000 -4.411423 0.000000 0.000000 -0.163636 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4000501239141179 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4601794827 2.39D-05 1.95D-05 34.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.460179482654 + One-electron energy = -2.917212517993 + Two-electron energy = 0.807860317817 + Nuclear repulsion energy = 0.649172717523 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4171 + 2 -0.0801 + 3 0.3270 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.170675D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604292 2 H s 3 0.604291 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.005487D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.269607D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.890328 2 H s 3 -0.890327 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.575193392275 0.000000000000 0.000000000000 + 0.000000000000 59.575193392275 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.131046 0.000000 + + 2 2 0 0 -2.060204 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060204 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.467865 -38.239419 59.112637 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131062 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.897679 0.000000 0.000000 0.169444 + 3 H 0.000000 0.000000 -4.233383 0.000000 0.000000 -0.169445 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4601794826536993 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5218283276 2.67D-05 2.25D-05 34.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.521828327557 + One-electron energy = -3.091443627104 + Two-electron energy = 0.839418162438 + Nuclear repulsion energy = 0.730197137108 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4727 + 2 -0.0799 + 3 0.4334 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.726872D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.582325 2 H s 3 0.582325 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993042D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.334318D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.975418 2 H s 3 -0.975417 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.596422499119 0.000000000000 0.000000000000 + 0.000000000000 58.596422499119 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.121990 0.000000 + + 2 2 0 0 -2.051482 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.051482 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553629 -38.128380 58.141466 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.121999 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.080398 0.000000 0.000000 0.155103 + 3 H 0.000000 0.000000 -4.041601 0.000000 0.000000 -0.155103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5218283275574644 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5757768762 3.71D-05 3.71D-05 34.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.575776876159 + One-electron energy = -3.329513630004 + Two-electron energy = 0.881104875240 + Nuclear repulsion energy = 0.872631878606 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5501 + 2 -0.0798 + 3 0.6023 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.501239D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556675 2 H s 3 0.556675 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.975350D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.023007D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.137377 2 H s 3 -1.137376 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.298858547440 0.000000000000 0.000000000000 + 0.000000000000 57.298858547440 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.092539 0.000000 + + 2 2 0 0 -2.031291 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.031291 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672037 -37.768607 56.853976 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.092544 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.279676 0.000000 0.000000 0.080775 + 3 H 0.000000 0.000000 -3.812868 0.000000 0.000000 -0.080775 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5757768761588218 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840860595 1.33D-06 1.33D-06 34.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086059498 + One-electron energy = -3.429177233282 + Two-electron energy = 0.890364361887 + Nuclear repulsion energy = 0.954726811897 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5908 + 2 -0.0796 + 3 0.7020 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.907642D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545722 2 H s 3 0.545722 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961723D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.020462D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247871 2 H s 3 -1.247871 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.223515915646 0.000000000000 0.000000000000 + 0.000000000000 62.223515915646 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.368562 0.000000 + + 2 2 0 0 -2.019599 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019599 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726334 -41.208122 61.740397 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.368564 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.512532 0.000000 0.000000 -0.001392 + 3 H 0.000000 0.000000 -3.856032 0.000000 0.000000 0.001392 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840860594981514 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877159 3.30D-05 3.03D-05 34.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087715893 + One-electron energy = -3.406284055418 + Two-electron energy = 0.879425076610 + Nuclear repulsion energy = 0.942771262914 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902811D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545843 2 H s 3 0.545843 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956884D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.008072D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246430 2 H s 3 -1.246430 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.956559981828 0.000000000000 0.000000000000 + 0.000000000000 68.956559981828 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.708988 -0.000000 + + 2 2 0 0 -2.019738 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019738 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725730 -45.660050 68.421164 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.708989 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.681674 0.000000 0.000000 -0.000160 + 3 H 0.000000 0.000000 -4.027314 0.000000 0.000000 0.000160 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877158932090 + neb: sum0a,sum0b,sum0,sum0_old= 1.1409644099051113E-002 1.1368213341267010E-002 1.1368213341267010E-002 1.1409644099051113E-002 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 54 2.5878837806246110E-002 + + neb: Path Energy # 22 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877373407944 + neb: 3 -1.5840877385508119 + neb: 4 -1.5840805207109541 + neb: 5 -1.5457021556915684 + neb: 6 -1.4823813317183205 + neb: 7 -1.4222053018793919 + neb: 8 -1.3673323303692224 + neb: 9 -1.3185783341724751 + neb: 10 -1.2762387082008702 + neb: 11 -1.2401152483824451 + neb: 12 -1.2096812298395223 + neb: 13 -1.1842547923439350 + neb: 14 -1.1631327399370399 + neb: 15 -1.1456667585980960 + neb: 16 -1.1312921878175179 + neb: 17 -1.1195344406474148 + neb: 18 -1.1100756824065210 + neb: 19 -1.1024236362450206 + neb: 20 -1.0963662915618178 + neb: 21 -1.0917959531355330 + neb: 22 -1.0891808536781680 + neb: 23 -1.2883751177030156 + neb: 24 -1.3411410462222015 + neb: 25 -1.4000501239141179 + neb: 26 -1.4601794826536993 + neb: 27 -1.5218283275574644 + neb: 28 -1.5757768761588218 + neb: 29 -1.5840860594981514 + neb: 30 -1.5840877158932090 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.129777 +H 0.000000 0.000000 1.417514 +H 0.000000 0.000000 -3.547291 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033069 +H 0.000000 0.000000 1.320792 +H 0.000000 0.000000 -3.353861 + 3 +energy= -1.584081 +H 0.000000 0.000000 1.927776 +H 0.000000 0.000000 1.218203 +H 0.000000 0.000000 -3.145979 + 3 +energy= -1.545702 +H 0.000000 0.000000 2.004428 +H 0.000000 0.000000 1.052439 +H 0.000000 0.000000 -3.056867 + 3 +energy= -1.482381 +H 0.000000 0.000000 2.100886 +H 0.000000 0.000000 0.934527 +H 0.000000 0.000000 -3.035413 + 3 +energy= -1.422205 +H 0.000000 0.000000 2.187661 +H 0.000000 0.000000 0.832667 +H 0.000000 0.000000 -3.020327 + 3 +energy= -1.367332 +H 0.000000 0.000000 2.270313 +H 0.000000 0.000000 0.736195 +H 0.000000 0.000000 -3.006508 + 3 +energy= -1.318578 +H 0.000000 0.000000 2.350728 +H 0.000000 0.000000 0.641845 +H 0.000000 0.000000 -2.992574 + 3 +energy= -1.276239 +H 0.000000 0.000000 2.429422 +H 0.000000 0.000000 0.548445 +H 0.000000 0.000000 -2.977867 + 3 +energy= -1.240115 +H 0.000000 0.000000 2.506534 +H 0.000000 0.000000 0.455400 +H 0.000000 0.000000 -2.961935 + 3 +energy= -1.209681 +H 0.000000 0.000000 2.582107 +H 0.000000 0.000000 0.362292 +H 0.000000 0.000000 -2.944399 + 3 +energy= -1.184255 +H 0.000000 0.000000 2.656143 +H 0.000000 0.000000 0.268796 +H 0.000000 0.000000 -2.924940 + 3 +energy= -1.163133 +H 0.000000 0.000000 2.728625 +H 0.000000 0.000000 0.174680 +H 0.000000 0.000000 -2.903305 + 3 +energy= -1.145667 +H 0.000000 0.000000 2.799511 +H 0.000000 0.000000 0.079804 +H 0.000000 0.000000 -2.879314 + 3 +energy= -1.131292 +H 0.000000 0.000000 2.868725 +H 0.000000 0.000000 -0.015863 +H 0.000000 0.000000 -2.852862 + 3 +energy= -1.119534 +H 0.000000 0.000000 2.936061 +H 0.000000 0.000000 -0.112160 +H 0.000000 0.000000 -2.823901 + 3 +energy= -1.110076 +H 0.000000 0.000000 2.999246 +H 0.000000 0.000000 -0.209134 +H 0.000000 0.000000 -2.790112 + 3 +energy= -1.102424 +H 0.000000 0.000000 3.060077 +H 0.000000 0.000000 -0.306521 +H 0.000000 0.000000 -2.753556 + 3 +energy= -1.096366 +H 0.000000 0.000000 3.117101 +H 0.000000 0.000000 -0.404376 +H 0.000000 0.000000 -2.712725 + 3 +energy= -1.091796 +H 0.000000 0.000000 3.169506 +H 0.000000 0.000000 -0.503177 +H 0.000000 0.000000 -2.666328 + 3 +energy= -1.089181 +H 0.000000 0.000000 3.213035 +H 0.000000 0.000000 -0.603606 +H 0.000000 0.000000 -2.609429 + 3 +energy= -1.288375 +H 0.000000 0.000000 3.223165 +H 0.000000 0.000000 -0.697016 +H 0.000000 0.000000 -2.526149 + 3 +energy= -1.341141 +H 0.000000 0.000000 3.235335 +H 0.000000 0.000000 -0.804893 +H 0.000000 0.000000 -2.430442 + 3 +energy= -1.400050 +H 0.000000 0.000000 3.243057 +H 0.000000 0.000000 -0.908634 +H 0.000000 0.000000 -2.334424 + 3 +energy= -1.460179 +H 0.000000 0.000000 3.244417 +H 0.000000 0.000000 -1.004208 +H 0.000000 0.000000 -2.240209 + 3 +energy= -1.521828 +H 0.000000 0.000000 3.239621 +H 0.000000 0.000000 -1.100899 +H 0.000000 0.000000 -2.138722 + 3 +energy= -1.575777 +H 0.000000 0.000000 3.224034 +H 0.000000 0.000000 -1.206352 +H 0.000000 0.000000 -2.017682 + 3 +energy= -1.584086 +H 0.000000 0.000000 3.370097 +H 0.000000 0.000000 -1.329574 +H 0.000000 0.000000 -2.040523 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.550242 +H 0.000000 0.000000 -1.419080 +H 0.000000 0.000000 -2.131162 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 22 -1.383938 -1.145667 -1.584088 -1.089181 0.02588 0.00638 0.00032 0.00011 34.2 + ok + + it,converged= 22 F + neb: iteration # 23 + neb: using fixed point + neb: ||,= 0.17269744120822503 0.56865691948146047 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877247 1.95D-05 1.90D-05 34.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087724653 + One-electron energy = -3.406013565915 + Two-electron energy = 0.879402066229 + Nuclear repulsion energy = 0.942523775033 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901687D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545871 1 H s 2 0.545871 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956913D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005192D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246095 1 H s 2 -1.246095 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.939041085992 0.000000000000 0.000000000000 + 0.000000000000 68.939041085992 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.708091 0.000000 + + 2 2 0 0 -2.019771 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019771 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725589 -45.648015 68.403781 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.027115 0.000000 0.000000 0.000126 + 2 H 0.000000 0.000000 2.680976 0.000000 0.000000 -0.000126 + 3 H 0.000000 0.000000 -6.708091 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877246533753 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877360 3.10D-05 2.82D-05 34.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735952 + One-electron energy = -3.430097078508 + Two-electron energy = 0.891337927120 + Nuclear repulsion energy = 0.954671415437 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902472D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545851 1 H s 2 0.545851 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962399D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007207D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246329 1 H s 2 -1.246329 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.535424133673 0.000000000000 0.000000000000 + 0.000000000000 61.535424133673 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.332564 0.000000 + + 2 2 0 0 -2.019748 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019748 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725685 -40.750902 61.057648 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.839178 0.000000 0.000000 -0.000074 + 2 H 0.000000 0.000000 2.493387 0.000000 0.000000 0.000074 + 3 H 0.000000 0.000000 -6.332565 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877359517975 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839575028 3.17D-05 2.38D-05 34.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583957502814 + One-electron energy = -3.470204501511 + Two-electron energy = 0.906608650285 + Nuclear repulsion energy = 0.979638348412 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5950 + 2 -0.0797 + 3 0.7130 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.950012D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544672 1 H s 2 0.544672 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968230D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.129687D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.260655 1 H s 2 -1.260655 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.641465681361 0.000000000000 0.000000000000 + 0.000000000000 54.641465681361 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.963194 0.000000 + + 2 2 0 0 -2.018382 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018382 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731597 -36.209262 54.217216 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.644017 0.000000 0.000000 -0.012498 + 2 H 0.000000 0.000000 2.319183 0.000000 0.000000 0.012498 + 3 H 0.000000 0.000000 -5.963200 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839575028138961 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5529649889 1.21D-04 1.14D-04 34.5 + 2 -1.5529649478 9.64D-07 9.11D-07 34.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.552964947840 + One-electron energy = -3.237353274188 + Two-electron energy = 0.875399023901 + Nuclear repulsion energy = 0.808989302448 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5096 + 2 -0.0800 + 3 0.5109 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.096411D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569291 1 H s 2 0.569291 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997192D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.109294D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.045724 1 H s 2 -1.045727 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.875533188534 0.000000000000 0.000000000000 + 0.000000000000 50.875533188534 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.713031 -0.000000 + + 2 2 0 0 -2.042500 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042500 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.611861 -33.288493 50.480523 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.728882 0.000000 0.000000 0.129589 + 2 H 0.000000 0.000000 1.984175 0.000000 0.000000 -0.129589 + 3 H 0.000000 0.000000 -5.713056 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5529649478395302 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4872597989 1.91D-04 1.66D-04 34.6 + 2 -1.4872597569 1.49D-06 1.28D-06 34.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.487259756902 + One-electron energy = -3.024967367281 + Two-electron energy = 0.838913145385 + Nuclear repulsion energy = 0.698794464994 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4398 + 2 -0.0802 + 3 0.3690 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.398213D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.595012 1 H s 2 0.595012 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019951D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.690039D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.922346 1 H s 2 -0.922352 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.007908160418 0.000000000000 0.000000000000 + 0.000000000000 51.007908160418 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000020 5.671315 -0.000000 + + 2 2 0 0 -2.057550 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057550 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.501832 -32.813949 50.611870 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.923140 0.000000 0.000000 0.166666 + 2 H 0.000000 0.000000 1.748236 0.000000 0.000000 -0.166666 + 3 H 0.000000 0.000000 -5.671376 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4872597569023109 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4254472149 2.52D-04 2.07D-04 34.6 + 2 -1.4254471795 1.70D-06 1.13D-06 34.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.425447179544 + One-electron energy = -2.873299106895 + Two-electron energy = 0.812681926923 + Nuclear repulsion energy = 0.635170000429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3901 + 2 -0.0803 + 3 0.2801 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.901477D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615666 1 H s 2 0.615666 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034475D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.801081D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856917 1 H s 2 -0.856930 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.419739377021 0.000000000000 0.000000000000 + 0.000000000000 51.419739377021 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000034 5.644437 -0.000000 + + 2 2 0 0 -2.061278 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061278 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.431503 -32.510457 51.020504 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.092890 0.000000 0.000000 0.167723 + 2 H 0.000000 0.000000 1.551672 0.000000 0.000000 -0.167722 + 3 H 0.000000 0.000000 -5.644561 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4254471795442649 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3698931251 3.11D-04 2.44D-04 34.7 + 2 -1.3698931025 3.35D-06 3.22D-06 34.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.369893102469 + One-electron energy = -2.754191619252 + Two-electron energy = 0.793039589249 + Nuclear repulsion energy = 0.591258927534 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3502 + 2 -0.0804 + 3 0.2165 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.501966D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633066 1 H s 2 0.633066 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043100D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.165121D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.815168 1 H s 2 -0.815192 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.948160233676 0.000000000000 0.000000000000 + 0.000000000000 51.948160233676 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000054 5.620557 -0.000000 + + 2 2 0 0 -2.057902 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057902 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390738 -32.242641 51.544822 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.251721 0.000000 0.000000 0.156348 + 2 H 0.000000 0.000000 1.369074 0.000000 0.000000 -0.156346 + 3 H 0.000000 0.000000 -5.620794 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3698931024691456 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3207863651 3.72D-04 2.82D-04 34.7 + 2 -1.3207863629 2.26D-06 2.23D-06 34.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.320786362910 + One-electron energy = -2.657544786745 + Two-electron energy = 0.778295108244 + Nuclear repulsion energy = 0.558463315590 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3166 + 2 -0.0805 + 3 0.1685 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.166055D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647882 1 H s 2 0.647885 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046727D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.685069D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.786210 1 H s 2 -0.786250 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.562362339260 0.000000000000 0.000000000000 + 0.000000000000 52.562362339260 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000069 5.596643 -0.000000 + + 2 2 0 0 -2.049813 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049813 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375275 -31.976528 52.154255 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.405291 0.000000 0.000000 0.139967 + 2 H 0.000000 0.000000 1.191790 0.000000 0.000000 -0.139965 + 3 H 0.000000 0.000000 -5.597080 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3207863629100691 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2781861800 4.39D-04 3.22D-04 34.7 + 2 -1.2781862078 1.06D-07 7.91D-08 34.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278186207824 + One-electron energy = -2.578782845804 + Two-electron energy = 0.767480209226 + Nuclear repulsion energy = 0.533116428753 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2881 + 2 -0.0805 + 3 0.1314 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.880539D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660382 1 H s 2 0.660391 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045893D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999969 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.314379D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765331 1 H s 2 -0.765398 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.246422471947 0.000000000000 0.000000000000 + 0.000000000000 53.246422471947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.571311 0.000000 + + 2 2 0 0 -2.038877 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038877 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382163 -31.697414 52.833004 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.555311 0.000000 0.000000 0.122068 + 2 H 0.000000 0.000000 1.016788 0.000000 0.000000 -0.122062 + 3 H 0.000000 0.000000 -5.572099 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2781862078243416 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2418313386 5.11D-04 3.65D-04 34.8 + 2 -1.2418314081 7.29D-06 7.24D-06 34.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.241831408064 + One-electron energy = -2.514942677349 + Two-electron energy = 0.759879494067 + Nuclear repulsion energy = 0.513231775218 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2638 + 2 -0.0804 + 3 0.1024 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.637760D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670768 1 H s 2 0.670780 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041127D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999947 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.024413D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749961 1 H s 2 -0.750078 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.987917450676 0.000000000000 0.000000000000 + 0.000000000000 53.987917450676 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000116 5.543601 0.000000 + + 2 2 0 0 -2.026617 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026617 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.408144 -31.396049 53.568742 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.702300 0.000000 0.000000 0.104532 + 2 H 0.000000 0.000000 0.842697 0.000000 0.000000 -0.104521 + 3 H 0.000000 0.000000 -5.544996 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2418314080642938 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2111805949 5.86D-04 4.19D-04 34.8 + 2 -1.2111807187 8.01D-07 5.98D-07 34.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.211180718696 + One-electron energy = -2.463708017553 + Two-electron energy = 0.754941437122 + Nuclear repulsion energy = 0.497585861734 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2432 + 2 -0.0803 + 3 0.0795 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.431685D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679240 1 H s 2 0.679271 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.032757D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999910 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.953180D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738521 1 H s 2 -0.738712 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.776446368239 0.000000000000 0.000000000000 + 0.000000000000 54.776446368239 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000094 5.512641 0.000000 + + 2 2 0 0 -2.014194 -0.649470 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014194 -0.649470 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.448742 -31.065190 54.351149 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.846445 0.000000 0.000000 0.088397 + 2 H 0.000000 0.000000 0.668630 0.000000 0.000000 -0.088377 + 3 H 0.000000 0.000000 -5.515075 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2111807186962085 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1855491889 6.64D-04 4.81D-04 34.8 + 2 -1.1855493801 1.15D-06 8.80D-07 34.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.185549380148 + One-electron energy = -2.423181495928 + Two-electron energy = 0.752247668703 + Nuclear repulsion energy = 0.485384447077 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2257 + 2 -0.0802 + 3 0.0613 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.257075D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686019 1 H s 2 0.686073 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021179D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999848 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.127014D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729951 1 H s 2 -0.730269 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.603419951672 0.000000000000 0.000000000000 + 0.000000000000 55.603419951672 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000069 5.477537 0.000000 + + 2 2 0 0 -2.002420 -0.649430 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002420 -0.649430 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.499879 -30.698941 55.171701 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.987821 0.000000 0.000000 0.074127 + 2 H 0.000000 0.000000 0.493912 0.000000 0.000000 -0.074092 + 3 H 0.000000 0.000000 -5.481733 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1855493801482981 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1642341851 7.42D-04 5.42D-04 34.9 + 2 -1.1642344564 1.48D-06 1.16D-06 34.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164234456416 + One-electron energy = -2.391834881483 + Two-electron energy = 0.751495319571 + Nuclear repulsion energy = 0.476105105497 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2109 + 2 -0.0801 + 3 0.0466 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.109455D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691314 1 H s 2 0.691409 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006370D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999745 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.660177D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723508 1 H s 2 -0.724037 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.461954792551 0.000000000000 0.000000000000 + 0.000000000000 56.461954792551 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000004 5.437298 0.000000 + + 2 2 0 0 -1.991811 -0.649366 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991811 -0.649366 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557018 -30.292897 56.023570 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.126425 0.000000 0.000000 0.061801 + 2 H 0.000000 0.000000 0.318039 0.000000 0.000000 -0.061741 + 3 H 0.000000 0.000000 -5.444464 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1642344564158111 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1465909110 8.17D-04 6.01D-04 34.9 + 2 -1.1465912740 1.82D-06 1.48D-06 34.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.146591274041 + One-electron energy = -2.368483871211 + Two-electron energy = 0.752481862359 + Nuclear repulsion energy = 0.469410734811 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1985 + 2 -0.0799 + 3 0.0348 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.985181D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695327 1 H s 2 0.695489 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987867D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999574 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.475989D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718636 1 H s 2 -0.719512 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.346265003527 0.000000000000 0.000000000000 + 0.000000000000 57.346265003527 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000116 5.390706 -0.000000 + + 2 2 0 0 -1.982649 -0.649262 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982649 -0.649262 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.616229 -29.844320 56.901015 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.262164 0.000000 0.000000 0.051294 + 2 H 0.000000 0.000000 0.140692 0.000000 0.000000 -0.051194 + 3 H 0.000000 0.000000 -5.402856 0.000000 0.000000 -0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1465912740405908 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 34.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 34.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1320636873 8.91D-04 6.56D-04 35.0 + 2 -1.1320642506 1.96D-06 1.62D-06 35.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132064250637 + One-electron energy = -2.352267526916 + Two-electron energy = 0.755101439184 + Nuclear repulsion energy = 0.465101837096 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1881 + 2 -0.0796 + 3 0.0252 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.881448D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698227 1 H s 2 0.698504 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964530D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999289 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.520148D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714892 1 H s 2 -0.716343 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.249795589123 0.000000000000 0.000000000000 + 0.000000000000 58.249795589123 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000298 5.336059 -0.000000 + + 2 2 0 0 -1.975050 -0.649098 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975050 -0.649098 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.674440 -29.352127 57.797530 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.394753 0.000000 0.000000 0.042423 + 2 H 0.000000 0.000000 -0.038195 0.000000 0.000000 -0.042256 + 3 H 0.000000 0.000000 -5.356558 0.000000 0.000000 -0.000167 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1320642506366978 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1201872790 9.65D-04 7.10D-04 35.0 + 2 -1.1201879721 2.74D-06 2.35D-06 35.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120187972098 + One-electron energy = -2.342627249864 + Two-electron energy = 0.759347915282 + Nuclear repulsion energy = 0.463091362484 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1796 + 2 -0.0793 + 3 0.0176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.796272D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700140 1 H s 2 0.700610 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934317D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998814 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.756591D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711896 1 H s 2 -0.714297 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.161416772947 0.000000000000 0.000000000000 + 0.000000000000 59.161416772947 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000521 5.270728 -0.000000 + + 2 2 0 0 -1.969020 -0.648844 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969020 -0.648844 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729678 -28.816694 58.702073 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.523518 0.000000 0.000000 0.035022 + 2 H 0.000000 0.000000 -0.218317 0.000000 0.000000 -0.034739 + 3 H 0.000000 0.000000 -5.305201 0.000000 0.000000 -0.000282 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1201879720979246 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1106438699 1.08D-03 7.92D-04 35.0 + 2 -1.1106447861 4.13D-06 3.64D-06 35.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110644786052 + One-electron energy = -2.340083475896 + Two-electron energy = 0.765670329856 + Nuclear repulsion energy = 0.463768359989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0789 + 3 0.0117 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.729223D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701091 1 H s 2 0.701896 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893719D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997989 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.172491D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713288 2 H s 1 0.709268 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.972886858129 0.000000000000 0.000000000000 + 0.000000000000 59.972886858129 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000672 5.185112 -0.000000 + + 2 2 0 0 -1.964559 -0.648446 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964559 -0.648446 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.781047 -28.191669 59.507243 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.643706 0.000000 0.000000 0.028985 + 2 H 0.000000 0.000000 -0.400065 0.000000 0.000000 -0.028494 + 3 H 0.000000 0.000000 -5.243641 0.000000 0.000000 -0.000491 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1106447860517270 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1029258342 1.21D-03 8.80D-04 35.1 + 2 -1.1029270584 6.35D-06 5.73D-06 35.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102927058430 + One-electron energy = -2.343683205401 + Two-electron energy = 0.773968417280 + Nuclear repulsion energy = 0.466787729691 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1679 + 2 -0.0784 + 3 0.0075 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.678811D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701038 1 H s 2 0.702439 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.838237D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996551 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.526007D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713290 2 H s 1 0.706541 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.780465445685 0.000000000000 0.000000000000 + 0.000000000000 60.780465445685 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000484 5.076915 -0.000000 + + 2 2 0 0 -1.961523 -0.647850 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961523 -0.647850 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.830107 -27.542419 60.308551 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.759365 0.000000 0.000000 0.024051 + 2 H 0.000000 0.000000 -0.582606 0.000000 0.000000 -0.023169 + 3 H 0.000000 0.000000 -5.176759 0.000000 0.000000 -0.000882 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1029270584297073 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0968437429 1.43D-03 1.02D-03 35.1 + 2 -1.0968456118 8.54D-06 8.25D-06 35.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096845611763 + One-electron energy = -2.354500386311 + Two-electron energy = 0.784998122987 + Nuclear repulsion energy = 0.472656651561 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1648 + 2 -0.0776 + 3 0.0053 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.647586D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699611 1 H s 2 0.702145 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762298D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993887 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.284879D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714557 2 H s 1 0.703032 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.498669730372 0.000000000000 0.000000000000 + 0.000000000000 61.498669730372 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000726 4.926525 0.000000 + + 2 2 0 0 -1.960009 -0.646966 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960009 -0.646966 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878999 -26.854183 61.021179 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.866723 0.000000 0.000000 0.020090 + 2 H 0.000000 0.000000 -0.766162 0.000000 0.000000 -0.018412 + 3 H 0.000000 0.000000 -5.100562 0.000000 0.000000 -0.001678 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0968456117626937 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0922979034 1.81D-03 1.28D-03 35.1 + 2 -1.0923014144 1.43D-05 1.41D-05 35.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092301414359 + One-electron energy = -2.374177301281 + Two-electron energy = 0.799940738559 + Nuclear repulsion energy = 0.481935148363 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1643 + 2 -0.0766 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.642619D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700684 2 H s 1 0.695726 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.662023D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988420 3 H s 1 -0.172454 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.888459D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717726 2 H s 1 0.697311 1 H s + 3 0.151445 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.085144579644 0.000000000000 0.000000000000 + 0.000000000000 62.085144579644 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004525 4.694114 0.000000 + + 2 2 0 0 -1.960415 -0.645691 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960415 -0.645691 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931061 -26.164619 61.603100 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.964143 0.000000 0.000000 0.016908 + 2 H 0.000000 0.000000 -0.951482 0.000000 0.000000 -0.013413 + 3 H 0.000000 0.000000 -5.012662 0.000000 0.000000 -0.003495 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0923014143590750 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0898612268 2.39D-03 1.73D-03 35.2 + 2 -1.0898705206 6.08D-05 4.35D-05 35.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089870520634 + One-electron energy = -2.408817978375 + Two-electron energy = 0.822637563170 + Nuclear repulsion energy = 0.496309894571 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1694 + 2 -0.0755 + 3 0.0128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.693778D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696792 2 H s 1 0.684695 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.550534D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.973553 3 H s 1 -0.250963 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.277585D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724773 2 H s 1 0.684265 1 H s + 3 0.218138 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.313722471568 0.000000000000 0.000000000000 + 0.000000000000 62.313722471568 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.014666 4.225762 0.000000 + + 2 2 0 0 -1.964801 -0.643947 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964801 -0.643947 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.982505 -25.586034 61.829903 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.041246 0.000000 0.000000 0.014329 + 2 H 0.000000 0.000000 -1.138480 0.000000 0.000000 -0.005369 + 3 H 0.000000 0.000000 -4.902766 0.000000 0.000000 -0.008961 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0898705206340107 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2907012077 1.11D-04 8.26D-05 35.2 + 2 -1.2907012140 9.49D-08 9.49D-08 35.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290701213950 + One-electron energy = -2.559413621031 + Two-electron energy = 0.749556416956 + Nuclear repulsion energy = 0.519155990124 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2964 + 2 -0.0802 + 3 0.1419 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.964018D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656759 2 H s 3 0.656758 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020190D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.419157D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771150 2 H s 3 -0.771141 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.415533169251 0.000000000000 0.000000000000 + 0.000000000000 61.415533169251 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.056699 0.000000 + + 2 2 0 0 -2.042455 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042455 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377917 -37.334643 60.938688 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.056834 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.309283 0.000000 0.000000 0.127645 + 3 H 0.000000 0.000000 -4.747550 0.000000 0.000000 -0.127647 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2907012139504188 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3419126885 1.30D-04 9.79D-05 35.3 + 2 -1.3419126964 9.72D-07 9.44D-07 35.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341912696419 + One-electron energy = -2.658628301348 + Two-electron energy = 0.764641006426 + Nuclear repulsion energy = 0.552074598502 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3309 + 2 -0.0802 + 3 0.1884 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.309230D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641569 2 H s 3 0.641569 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020136D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.883573D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797955 2 H s 3 -0.797949 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.480014509993 0.000000000000 0.000000000000 + 0.000000000000 60.480014509993 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.072183 0.000000 + + 2 2 0 0 -2.053872 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053872 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379312 -37.521697 60.010433 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.072252 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.502819 0.000000 0.000000 0.147629 + 3 H 0.000000 0.000000 -4.569433 0.000000 0.000000 -0.147630 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3419126964193557 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4001433973 9.62D-05 7.55D-05 35.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400143397281 + One-electron energy = -2.779648875590 + Two-electron energy = 0.784505674712 + Nuclear repulsion energy = 0.594999803597 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2497 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715915D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623694 2 H s 3 0.623693 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015337D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496702D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836458 2 H s 3 -0.836455 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.737917624377 0.000000000000 0.000000000000 + 0.000000000000 59.737917624377 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.090719 0.000000 + + 2 2 0 0 -2.060498 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060498 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410239 -37.746725 59.274098 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090751 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.698484 0.000000 0.000000 0.163654 + 3 H 0.000000 0.000000 -4.392267 0.000000 0.000000 -0.163655 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4001433972808714 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4610067457 5.65D-05 4.65D-05 35.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.461006745694 + One-electron energy = -2.920647249681 + Two-electron energy = 0.808906735779 + Nuclear repulsion energy = 0.650733768208 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4177 + 2 -0.0801 + 3 0.3282 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.177357D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604014 2 H s 3 0.604014 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006049D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.281640D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.891217 2 H s 3 -0.891216 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.226982474599 0.000000000000 0.000000000000 + 0.000000000000 59.226982474599 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.112854 0.000000 + + 2 2 0 0 -2.060147 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060147 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.468828 -38.016676 58.767130 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.112870 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.891024 0.000000 0.000000 0.169420 + 3 H 0.000000 0.000000 -4.221846 0.000000 0.000000 -0.169420 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4610067456938833 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5240466745 3.83D-06 3.83D-06 35.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524046674527 + One-electron energy = -3.098015107829 + Two-electron energy = 0.840380037821 + Nuclear repulsion energy = 0.733588395480 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4750 + 2 -0.0799 + 3 0.4382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.750153D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581463 2 H s 3 0.581463 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992191D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.381569D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.979502 2 H s 3 -0.979502 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.735449359028 0.000000000000 0.000000000000 + 0.000000000000 58.735449359028 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.131023 0.000000 + + 2 2 0 0 -2.050972 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050972 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557335 -38.239047 58.279413 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.131031 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.092093 0.000000 0.000000 0.153916 + 3 H 0.000000 0.000000 -4.038938 0.000000 0.000000 -0.153916 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5240466745274355 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5774705250 3.71D-05 3.68D-05 35.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577470525009 + One-electron energy = -3.343165121043 + Two-electron energy = 0.883456441400 + Nuclear repulsion energy = 0.882238154635 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5546 + 2 -0.0797 + 3 0.6129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.546025D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555387 2 H s 3 0.555387 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974454D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.128718D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.148569 2 H s 3 -1.148568 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.171693567247 0.000000000000 0.000000000000 + 0.000000000000 57.171693567247 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.087460 0.000000 + + 2 2 0 0 -2.030010 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.030010 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.678343 -37.706742 56.727799 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087465 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.288101 0.000000 0.000000 0.073607 + 3 H 0.000000 0.000000 -3.799363 0.000000 0.000000 -0.073608 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5774705250086281 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840866055 7.56D-06 6.60D-06 35.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086605493 + One-electron energy = -3.428166223552 + Two-electron energy = 0.889956919339 + Nuclear repulsion energy = 0.954122698720 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7018 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906669D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545747 2 H s 3 0.545747 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961565D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017967D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247581 2 H s 3 -1.247581 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.435974189842 0.000000000000 0.000000000000 + 0.000000000000 62.435974189842 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.379556 -0.000000 + + 2 2 0 0 -2.019627 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019627 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726212 -41.348275 61.951206 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379558 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.517814 0.000000 0.000000 -0.001143 + 3 H 0.000000 0.000000 -3.861744 0.000000 0.000000 0.001143 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840866054932590 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877353 3.35D-05 3.22D-05 35.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735251 + One-electron energy = -3.405435106192 + Two-electron energy = 0.879086496552 + Nuclear repulsion energy = 0.942260874389 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901958D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545864 2 H s 3 0.545864 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956766D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005886D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246176 2 H s 3 -1.246176 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.161619513637 0.000000000000 0.000000000000 + 0.000000000000 69.161619513637 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.719065 -0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725623 -45.795356 68.624632 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.719065 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.686523 0.000000 0.000000 0.000057 + 3 H 0.000000 0.000000 -4.032542 0.000000 0.000000 -0.000057 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877352505385 + neb: sum0a,sum0b,sum0,sum0_old= 1.1368213341267010E-002 1.0764705612527218E-002 1.0764705612527218E-002 1.1368213341267010E-002 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 54 2.3528505471580620E-002 + + neb: Path Energy # 23 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877246533753 + neb: 3 -1.5840877359517975 + neb: 4 -1.5839575028138961 + neb: 5 -1.5529649478395302 + neb: 6 -1.4872597569023109 + neb: 7 -1.4254471795442649 + neb: 8 -1.3698931024691456 + neb: 9 -1.3207863629100691 + neb: 10 -1.2781862078243416 + neb: 11 -1.2418314080642938 + neb: 12 -1.2111807186962085 + neb: 13 -1.1855493801482981 + neb: 14 -1.1642344564158111 + neb: 15 -1.1465912740405908 + neb: 16 -1.1320642506366978 + neb: 17 -1.1201879720979246 + neb: 18 -1.1106447860517270 + neb: 19 -1.1029270584297073 + neb: 20 -1.0968456117626937 + neb: 21 -1.0923014143590750 + neb: 22 -1.0898705206340107 + neb: 23 -1.2907012139504188 + neb: 24 -1.3419126964193557 + neb: 25 -1.4001433972808714 + neb: 26 -1.4610067456938833 + neb: 27 -1.5240466745274355 + neb: 28 -1.5774705250086281 + neb: 29 -1.5840866054932590 + neb: 30 -1.5840877352505385 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.131057 +H 0.000000 0.000000 1.418711 +H 0.000000 0.000000 -3.549768 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.031605 +H 0.000000 0.000000 1.319443 +H 0.000000 0.000000 -3.351048 + 3 +energy= -1.583958 +H 0.000000 0.000000 1.928330 +H 0.000000 0.000000 1.227258 +H 0.000000 0.000000 -3.155588 + 3 +energy= -1.552965 +H 0.000000 0.000000 1.973239 +H 0.000000 0.000000 1.049980 +H 0.000000 0.000000 -3.023218 + 3 +energy= -1.487260 +H 0.000000 0.000000 2.076036 +H 0.000000 0.000000 0.925126 +H 0.000000 0.000000 -3.001162 + 3 +energy= -1.425447 +H 0.000000 0.000000 2.165863 +H 0.000000 0.000000 0.821109 +H 0.000000 0.000000 -2.986972 + 3 +energy= -1.369893 +H 0.000000 0.000000 2.249913 +H 0.000000 0.000000 0.724482 +H 0.000000 0.000000 -2.974395 + 3 +energy= -1.320786 +H 0.000000 0.000000 2.331178 +H 0.000000 0.000000 0.630668 +H 0.000000 0.000000 -2.961846 + 3 +energy= -1.278186 +H 0.000000 0.000000 2.410566 +H 0.000000 0.000000 0.538061 +H 0.000000 0.000000 -2.948627 + 3 +energy= -1.241831 +H 0.000000 0.000000 2.488349 +H 0.000000 0.000000 0.445936 +H 0.000000 0.000000 -2.934284 + 3 +energy= -1.211181 +H 0.000000 0.000000 2.564627 +H 0.000000 0.000000 0.353824 +H 0.000000 0.000000 -2.918451 + 3 +energy= -1.185549 +H 0.000000 0.000000 2.639440 +H 0.000000 0.000000 0.261367 +H 0.000000 0.000000 -2.900807 + 3 +energy= -1.164234 +H 0.000000 0.000000 2.712786 +H 0.000000 0.000000 0.168299 +H 0.000000 0.000000 -2.881085 + 3 +energy= -1.146591 +H 0.000000 0.000000 2.784616 +H 0.000000 0.000000 0.074451 +H 0.000000 0.000000 -2.859067 + 3 +energy= -1.132064 +H 0.000000 0.000000 2.854779 +H 0.000000 0.000000 -0.020212 +H 0.000000 0.000000 -2.834567 + 3 +energy= -1.120188 +H 0.000000 0.000000 2.922919 +H 0.000000 0.000000 -0.115528 +H 0.000000 0.000000 -2.807391 + 3 +energy= -1.110645 +H 0.000000 0.000000 2.986519 +H 0.000000 0.000000 -0.211705 +H 0.000000 0.000000 -2.774814 + 3 +energy= -1.102927 +H 0.000000 0.000000 3.047724 +H 0.000000 0.000000 -0.308302 +H 0.000000 0.000000 -2.739422 + 3 +energy= -1.096846 +H 0.000000 0.000000 3.104535 +H 0.000000 0.000000 -0.405435 +H 0.000000 0.000000 -2.699100 + 3 +energy= -1.092301 +H 0.000000 0.000000 3.156088 +H 0.000000 0.000000 -0.503502 +H 0.000000 0.000000 -2.652585 + 3 +energy= -1.089871 +H 0.000000 0.000000 3.196888 +H 0.000000 0.000000 -0.602457 +H 0.000000 0.000000 -2.594431 + 3 +energy= -1.290701 +H 0.000000 0.000000 3.205137 +H 0.000000 0.000000 -0.692843 +H 0.000000 0.000000 -2.512294 + 3 +energy= -1.341913 +H 0.000000 0.000000 3.213296 +H 0.000000 0.000000 -0.795257 +H 0.000000 0.000000 -2.418039 + 3 +energy= -1.400143 +H 0.000000 0.000000 3.223085 +H 0.000000 0.000000 -0.898798 +H 0.000000 0.000000 -2.324287 + 3 +energy= -1.461007 +H 0.000000 0.000000 3.234790 +H 0.000000 0.000000 -1.000687 +H 0.000000 0.000000 -2.234104 + 3 +energy= -1.524047 +H 0.000000 0.000000 3.244401 +H 0.000000 0.000000 -1.107087 +H 0.000000 0.000000 -2.137313 + 3 +energy= -1.577471 +H 0.000000 0.000000 3.221346 +H 0.000000 0.000000 -1.210811 +H 0.000000 0.000000 -2.010536 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.375915 +H 0.000000 0.000000 -1.332369 +H 0.000000 0.000000 -2.043546 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.555575 +H 0.000000 0.000000 -1.421646 +H 0.000000 0.000000 -2.133928 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 23 -1.386891 -1.146591 -1.584088 -1.089871 0.02353 0.00621 0.01603 0.05894 35.5 + + + it,converged= 23 F + neb: iteration # 24 + neb: using fixed point + neb: ||,= 0.17735922842365273 0.55367767046941896 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876931 1.77D-05 1.72D-05 35.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087693109 + One-electron energy = -3.405641279612 + Two-electron energy = 0.879256393945 + Nuclear repulsion energy = 0.942297192558 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901285D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545881 1 H s 2 0.545881 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956864D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.004162D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.245976 1 H s 2 -1.245976 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.026075141701 0.000000000000 0.000000000000 + 0.000000000000 69.026075141701 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.712369 0.000000 + + 2 2 0 0 -2.019782 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019782 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725539 -45.705427 68.490140 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.029343 0.000000 0.000000 0.000228 + 2 H 0.000000 0.000000 2.683026 0.000000 0.000000 -0.000228 + 3 H 0.000000 0.000000 -6.712369 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840876931090841 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877298 3.45D-05 3.13D-05 35.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087729758 + One-electron energy = -3.430409608157 + Two-electron energy = 0.891479009323 + Nuclear repulsion energy = 0.954842869076 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7008 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902620D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545848 1 H s 2 0.545848 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962462D-02 + MO Center= 0.0D+00, 0.0D+00, -3.3D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007588D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246373 1 H s 2 -1.246374 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.458740639292 0.000000000000 0.000000000000 + 0.000000000000 61.458740639292 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.328562 0.000000 + + 2 2 0 0 -2.019744 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019744 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725704 -40.700236 60.981560 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.837144 0.000000 0.000000 -0.000112 + 2 H 0.000000 0.000000 2.491419 0.000000 0.000000 0.000112 + 3 H 0.000000 0.000000 -6.328563 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877297575513 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5838564063 3.93D-05 3.85D-05 35.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583856406280 + One-electron energy = -3.473287492956 + Two-electron energy = 0.906574320402 + Nuclear repulsion energy = 0.982856766273 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5966 + 2 -0.0797 + 3 0.7171 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.965806D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544285 1 H s 2 0.544285 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.967506D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.170664D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.265488 1 H s 2 -1.265489 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.977416026708 0.000000000000 0.000000000000 + 0.000000000000 54.977416026708 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.982307 0.000000 + + 2 2 0 0 -2.017929 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.017929 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.733543 -36.437576 54.550558 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.650118 0.000000 0.000000 -0.016780 + 2 H 0.000000 0.000000 2.332194 0.000000 0.000000 0.016780 + 3 H 0.000000 0.000000 -5.982313 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5838564062800520 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5601739964 1.28D-04 1.21D-04 35.9 + 2 -1.5601739408 1.05D-06 9.96D-07 35.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.560173940805 + One-electron energy = -3.275083659968 + Two-electron energy = 0.883659620644 + Nuclear repulsion energy = 0.831250098519 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5202 + 2 -0.0800 + 3 0.5342 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.202497D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.565814 1 H s 2 0.565814 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996400D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.341854D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.068172 1 H s 2 -1.068176 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.661936450977 0.000000000000 0.000000000000 + 0.000000000000 49.661936450977 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.648194 -0.000000 + + 2 2 0 0 -2.039655 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039655 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.628110 -32.551898 49.276349 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.667531 0.000000 0.000000 0.119253 + 2 H 0.000000 0.000000 1.980692 0.000000 0.000000 -0.119253 + 3 H 0.000000 0.000000 -5.648223 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5601739408054982 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 35.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 35.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4923459788 2.07D-04 1.79D-04 35.9 + 2 -1.4923459942 1.69D-06 1.46D-06 35.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.492345994215 + One-electron energy = -3.044823807177 + Two-electron energy = 0.844317412744 + Nuclear repulsion energy = 0.708160400219 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4443 + 2 -0.0802 + 3 0.3776 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.443357D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.593215 1 H s 2 0.593215 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021949D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.776010D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.929142 1 H s 2 -0.929150 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.813084371943 0.000000000000 0.000000000000 + 0.000000000000 49.813084371943 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000024 5.605122 -0.000000 + + 2 2 0 0 -2.056859 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056859 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.508804 -32.067641 49.426323 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.874745 0.000000 0.000000 0.165625 + 2 H 0.000000 0.000000 1.730450 0.000000 0.000000 -0.165625 + 3 H 0.000000 0.000000 -5.605195 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4923459942145414 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4287999809 2.75D-04 2.24D-04 36.0 + 2 -1.4288000118 1.58D-06 1.28D-06 36.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.428800011781 + One-electron energy = -2.886834072875 + Two-electron energy = 0.816917590035 + Nuclear repulsion energy = 0.641116471058 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3927 + 2 -0.0804 + 3 0.2844 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.926642D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614587 1 H s 2 0.614588 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.037702D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.843559D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.859846 1 H s 2 -0.859861 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.275786325941 0.000000000000 0.000000000000 + 0.000000000000 50.275786325941 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000039 5.579999 -0.000000 + + 2 2 0 0 -2.061285 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061285 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.434632 -31.787414 49.885433 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.050700 0.000000 0.000000 0.168100 + 2 H 0.000000 0.000000 1.529449 0.000000 0.000000 -0.168100 + 3 H 0.000000 0.000000 -5.580148 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4288000117809938 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3725102141 3.38D-04 2.65D-04 36.0 + 2 -1.3725102660 1.12D-06 8.57D-07 36.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.372510265952 + One-electron energy = -2.765393524636 + Two-electron energy = 0.796797463621 + Nuclear repulsion energy = 0.596085795062 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3520 + 2 -0.0805 + 3 0.2193 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.520224D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632261 1 H s 2 0.632263 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046855D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.192662D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816890 1 H s 2 -0.816917 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.851557223529 0.000000000000 0.000000000000 + 0.000000000000 50.851557223529 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000057 5.558488 -0.000000 + + 2 2 0 0 -2.058200 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058200 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392085 -31.549215 50.456733 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.212359 0.000000 0.000000 0.157072 + 2 H 0.000000 0.000000 1.346412 0.000000 0.000000 -0.157071 + 3 H 0.000000 0.000000 -5.558771 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3725102659524011 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3230334460 4.04D-04 3.06D-04 36.0 + 2 -1.3230335263 1.15D-06 1.06D-06 36.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.323033526268 + One-electron energy = -2.667602061313 + Two-electron energy = 0.781787816987 + Nuclear repulsion energy = 0.562780718059 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3181 + 2 -0.0805 + 3 0.1706 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.181241D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647211 1 H s 2 0.647215 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050696D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999979 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.705770D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.787406 1 H s 2 -0.787454 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.511153198394 0.000000000000 0.000000000000 + 0.000000000000 51.511153198394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.537185 -0.000000 + + 2 2 0 0 -2.050291 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050291 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375450 -31.315321 51.111208 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.367600 0.000000 0.000000 0.140823 + 2 H 0.000000 0.000000 1.170102 0.000000 0.000000 -0.140819 + 3 H 0.000000 0.000000 -5.537702 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3230335262677619 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2801678174 4.74D-04 3.49D-04 36.1 + 2 -1.2801679363 4.84D-06 4.83D-06 36.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.280167936343 + One-electron energy = -2.588060947187 + Two-electron energy = 0.770776685616 + Nuclear repulsion energy = 0.537116325228 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2894 + 2 -0.0805 + 3 0.1331 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.893807D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659805 1 H s 2 0.659812 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049874D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999964 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.330937D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766221 1 H s 2 -0.766303 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.241092400144 0.000000000000 0.000000000000 + 0.000000000000 52.241092400144 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000113 5.514633 0.000000 + + 2 2 0 0 -2.039472 -0.649504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039472 -0.649504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381395 -31.070411 51.835480 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.518953 0.000000 0.000000 0.122966 + 2 H 0.000000 0.000000 0.996601 0.000000 0.000000 -0.122960 + 3 H 0.000000 0.000000 -5.515554 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2801679363432354 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2435796307 5.49D-04 3.95D-04 36.1 + 2 -1.2435798006 9.33D-07 6.06D-07 36.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.243579800629 + One-electron energy = -2.523576491125 + Two-electron energy = 0.763007997075 + Nuclear repulsion energy = 0.516988693422 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2650 + 2 -0.0804 + 3 0.1038 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.649525D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670267 1 H s 2 0.670285 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.044848D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999939 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.038028D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750645 1 H s 2 -0.750778 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.030419274423 0.000000000000 0.000000000000 + 0.000000000000 53.030419274423 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000115 5.489869 0.000000 + + 2 2 0 0 -2.027276 -0.649488 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027276 -0.649488 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406267 -30.805374 52.618678 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.667218 0.000000 0.000000 0.105416 + 2 H 0.000000 0.000000 0.824262 0.000000 0.000000 -0.105404 + 3 H 0.000000 0.000000 -5.491480 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2435798006285479 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2127107042 6.27D-04 4.44D-04 36.2 + 2 -1.2127109386 8.51D-07 6.36D-07 36.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212710938648 + One-electron energy = -2.471754958860 + Two-electron energy = 0.757912858617 + Nuclear repulsion energy = 0.501131161595 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2442 + 2 -0.0804 + 3 0.0807 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.442143D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678813 1 H s 2 0.678847 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036124D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999897 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.066776D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739044 1 H s 2 -0.739265 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.869664503436 0.000000000000 0.000000000000 + 0.000000000000 53.869664503436 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000120 5.462028 0.000000 + + 2 2 0 0 -2.014869 -0.649461 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014869 -0.649461 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.446263 -30.513199 53.451407 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.812702 0.000000 0.000000 0.089225 + 2 H 0.000000 0.000000 0.652101 0.000000 0.000000 -0.089204 + 3 H 0.000000 0.000000 -5.464803 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2127109386475665 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1868728754 7.06D-04 5.08D-04 36.2 + 2 -1.1868731886 1.22D-06 9.37D-07 36.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186873188580 + One-electron energy = -2.430669024770 + Two-electron energy = 0.755066803551 + Nuclear repulsion energy = 0.488729032639 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2266 + 2 -0.0802 + 3 0.0622 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.266344D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685658 1 H s 2 0.685718 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023972D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999828 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.222644D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730344 1 H s 2 -0.730708 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.750730961248 0.000000000000 0.000000000000 + 0.000000000000 54.750730961248 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000099 5.430201 0.000000 + + 2 2 0 0 -2.003073 -0.649418 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003073 -0.649418 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.496905 -30.188001 54.325633 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.955547 0.000000 0.000000 0.074875 + 2 H 0.000000 0.000000 0.479376 0.000000 0.000000 -0.074838 + 3 H 0.000000 0.000000 -5.434923 0.000000 0.000000 -0.000037 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1868731885801185 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1653635851 7.85D-04 5.70D-04 36.2 + 2 -1.1653639906 1.57D-06 1.24D-06 36.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165363990613 + One-electron energy = -2.398777833525 + Two-electron energy = 0.754163706818 + Nuclear repulsion energy = 0.479250136094 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2118 + 2 -0.0801 + 3 0.0474 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.117628D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691013 1 H s 2 0.691117 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008400D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999715 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.741259D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723792 1 H s 2 -0.724387 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.666642836276 0.000000000000 0.000000000000 + 0.000000000000 55.666642836276 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000038 5.393344 0.000000 + + 2 2 0 0 -1.992412 -0.649348 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992412 -0.649348 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553831 -29.825016 55.234433 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.095783 0.000000 0.000000 0.062459 + 2 H 0.000000 0.000000 0.305520 0.000000 0.000000 -0.062395 + 3 H 0.000000 0.000000 -5.401304 0.000000 0.000000 -0.000064 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1653639906132913 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1475422941 8.62D-04 6.29D-04 36.3 + 2 -1.1475428048 1.91D-06 1.56D-06 36.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147542804830 + One-electron energy = -2.374901144661 + Two-electron energy = 0.755002075885 + Nuclear repulsion energy = 0.472356263946 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1992 + 2 -0.0799 + 3 0.0355 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.992372D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695073 1 H s 2 0.695251 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988950D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999530 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.545497D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718825 1 H s 2 -0.719798 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.610461709677 0.000000000000 0.000000000000 + 0.000000000000 56.610461709677 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000076 5.350128 -0.000000 + + 2 2 0 0 -1.983183 -0.649236 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983183 -0.649236 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.613116 -29.420624 56.170924 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.233290 0.000000 0.000000 0.051860 + 2 H 0.000000 0.000000 0.130165 0.000000 0.000000 -0.051754 + 3 H 0.000000 0.000000 -5.363455 0.000000 0.000000 -0.000107 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1475428048300960 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1328625063 9.36D-04 6.84D-04 36.3 + 2 -1.1328631355 2.34D-06 1.97D-06 36.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132863135451 + One-electron energy = -2.358202331048 + Two-electron energy = 0.757482405237 + Nuclear repulsion energy = 0.467856790360 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1888 + 2 -0.0796 + 3 0.0258 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.887842D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698006 1 H s 2 0.698306 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964493D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999226 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.581222D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714999 1 H s 2 -0.716588 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.572348460640 0.000000000000 0.000000000000 + 0.000000000000 57.572348460640 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000248 5.298651 -0.000000 + + 2 2 0 0 -1.975514 -0.649063 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975514 -0.649063 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671630 -28.972034 57.125343 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.367635 0.000000 0.000000 0.042906 + 2 H 0.000000 0.000000 -0.046767 0.000000 0.000000 -0.042728 + 3 H 0.000000 0.000000 -5.320869 0.000000 0.000000 -0.000178 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1328631354514755 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1208674859 1.01D-03 7.37D-04 36.3 + 2 -1.1208682506 2.75D-06 2.38D-06 36.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120868250614 + One-electron energy = -2.348164727514 + Two-electron energy = 0.761612970418 + Nuclear repulsion energy = 0.465683506482 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1802 + 2 -0.0793 + 3 0.0181 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.802137D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699933 1 H s 2 0.700437 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.933036D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998722 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.812779D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711928 1 H s 2 -0.714525 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.535109466914 0.000000000000 0.000000000000 + 0.000000000000 58.535109466914 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000449 5.235932 -0.000000 + + 2 2 0 0 -1.969428 -0.648796 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969428 -0.648796 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.727313 -28.476712 58.080629 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.497871 0.000000 0.000000 0.035434 + 2 H 0.000000 0.000000 -0.224975 0.000000 0.000000 -0.035133 + 3 H 0.000000 0.000000 -5.272896 0.000000 0.000000 -0.000301 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1208682506141623 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1112396446 1.13D-03 8.20D-04 36.4 + 2 -1.1112406538 3.92D-06 3.53D-06 36.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111240653759 + One-electron energy = -2.345431606677 + Two-electron energy = 0.767905217266 + Nuclear repulsion energy = 0.466285735653 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1735 + 2 -0.0789 + 3 0.0123 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.734910D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700870 1 H s 2 0.701730 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.890969D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997849 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.227996D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713527 2 H s 1 0.709218 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.377935480145 0.000000000000 0.000000000000 + 0.000000000000 59.377935480145 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000550 5.151346 -0.000000 + + 2 2 0 0 -1.964931 -0.648382 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964931 -0.648382 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.779248 -27.880976 58.916911 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.618790 0.000000 0.000000 0.029340 + 2 H 0.000000 0.000000 -0.405158 0.000000 0.000000 -0.028817 + 3 H 0.000000 0.000000 -5.213632 0.000000 0.000000 -0.000522 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1112406537588662 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1034563755 1.26D-03 9.07D-04 36.4 + 2 -1.1034577213 5.50D-06 5.15D-06 36.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103457721325 + One-electron energy = -2.348882306793 + Two-electron energy = 0.776187608172 + Nuclear repulsion energy = 0.469236977296 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1685 + 2 -0.0783 + 3 0.0081 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.684593D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700776 1 H s 2 0.702264 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.833927D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996333 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.108421D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713567 2 H s 1 0.706390 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.214151194780 0.000000000000 0.000000000000 + 0.000000000000 60.214151194780 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000268 5.043413 -0.000000 + + 2 2 0 0 -1.961878 -0.647767 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961878 -0.647767 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.828998 -27.260791 59.746634 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.735092 0.000000 0.000000 0.024354 + 2 H 0.000000 0.000000 -0.586131 0.000000 0.000000 -0.023415 + 3 H 0.000000 0.000000 -5.148961 0.000000 0.000000 -0.000939 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1034577213246930 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0973535414 1.49D-03 1.06D-03 36.5 + 2 -1.0973555927 7.97D-06 7.89D-06 36.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097355592655 + One-electron energy = -2.359845799784 + Two-electron energy = 0.787332365686 + Nuclear repulsion energy = 0.475157841442 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1654 + 2 -0.0776 + 3 0.0060 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.654167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699241 1 H s 2 0.701930 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.756298D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993513 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.975519D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714921 2 H s 1 0.702720 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.933594259729 0.000000000000 0.000000000000 + 0.000000000000 60.933594259729 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001131 4.890271 0.000000 + + 2 2 0 0 -1.960392 -0.646858 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960392 -0.646858 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878619 -26.590599 60.460491 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.841918 0.000000 0.000000 0.020356 + 2 H 0.000000 0.000000 -0.768230 0.000000 0.000000 -0.018567 + 3 H 0.000000 0.000000 -5.073688 0.000000 0.000000 -0.001789 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0973555926549483 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0928417441 1.87D-03 1.33D-03 36.5 + 2 -1.0928455573 1.40D-05 1.25D-05 36.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092845557274 + One-electron energy = -2.380045854434 + Two-electron energy = 0.802580627325 + Nuclear repulsion energy = 0.484619669834 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1651 + 2 -0.0765 + 3 0.0068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.651320D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700373 2 H s 1 0.695080 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.654879D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987667 3 H s 1 -0.177592 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.842394D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718271 2 H s 1 0.696665 1 H s + 3 0.156026 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.493633203331 0.000000000000 0.000000000000 + 0.000000000000 61.493633203331 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005326 4.649257 0.000000 + + 2 2 0 0 -1.960917 -0.645552 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960917 -0.645552 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931303 -25.913353 61.016182 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.937541 0.000000 0.000000 0.017148 + 2 H 0.000000 0.000000 -0.952015 0.000000 0.000000 -0.013397 + 3 H 0.000000 0.000000 -4.985525 0.000000 0.000000 -0.003751 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0928455572743510 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0906154732 2.55D-03 1.84D-03 36.5 + 2 -1.0906267871 8.02D-05 5.74D-05 36.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090626787070 + One-electron energy = -2.416226502570 + Two-electron energy = 0.826171562744 + Nuclear repulsion energy = 0.499428152756 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1710 + 2 -0.0755 + 3 0.0146 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.709991D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696179 2 H s 1 0.682905 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.546909D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971202 3 H s 1 -0.260708 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.457889D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725775 2 H s 1 0.682409 1 H s + 3 0.226331 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.625532513974 0.000000000000 0.000000000000 + 0.000000000000 61.625532513974 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.016184 4.146192 0.000000 + + 2 2 0 0 -1.965814 -0.643794 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965814 -0.643794 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980555 -25.355085 61.147057 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.009081 0.000000 0.000000 0.014564 + 2 H 0.000000 0.000000 -1.135922 0.000000 0.000000 -0.004719 + 3 H 0.000000 0.000000 -4.873159 0.000000 0.000000 -0.009844 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0906267870695370 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2930858699 1.16D-04 8.66D-05 36.6 + 2 -1.2930858767 4.84D-07 4.84D-07 36.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.293085876748 + One-electron energy = -2.566790343533 + Two-electron energy = 0.751640680146 + Nuclear repulsion energy = 0.522063786640 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2980 + 2 -0.0802 + 3 0.1440 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.979974D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656062 2 H s 3 0.656060 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021981D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.439545D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.772284 2 H s 3 -0.772273 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.715663104856 0.000000000000 0.000000000000 + 0.000000000000 60.715663104856 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -6.021879 0.000000 + + 2 2 0 0 -2.043105 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043105 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377326 -36.914208 60.244252 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.022027 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.301183 0.000000 0.000000 0.128679 + 3 H 0.000000 0.000000 -4.720844 0.000000 0.000000 -0.128681 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2930858767480666 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3426986021 1.33D-04 1.00D-04 36.6 + 2 -1.3426986104 3.62D-07 2.66D-07 36.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.342698610378 + One-electron energy = -2.663447999301 + Two-electron energy = 0.766505314803 + Nuclear repulsion energy = 0.554244074119 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3315 + 2 -0.0802 + 3 0.1891 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.314593D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641333 2 H s 3 0.641332 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022046D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.891190D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798411 2 H s 3 -0.798405 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.713620612575 0.000000000000 0.000000000000 + 0.000000000000 59.713620612575 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.031185 0.000000 + + 2 2 0 0 -2.054007 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054007 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379519 -37.025589 59.249989 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.031264 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.484984 0.000000 0.000000 0.147896 + 3 H 0.000000 0.000000 -4.546280 0.000000 0.000000 -0.147897 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3426986103784260 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4003093265 1.99D-04 1.56D-04 36.7 + 2 -1.4003093433 9.04D-07 6.47D-07 36.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400309343276 + One-electron energy = -2.782988510114 + Two-electron energy = 0.786047609451 + Nuclear repulsion energy = 0.596631557387 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3717 + 2 -0.0802 + 3 0.2499 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.717111D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623641 2 H s 3 0.623641 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017051D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.498617D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836584 2 H s 3 -0.836580 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.024442263140 0.000000000000 0.000000000000 + 0.000000000000 59.024442263140 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.051993 0.000000 + + 2 2 0 0 -2.060508 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060508 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410366 -37.276576 58.566162 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.052033 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.679632 0.000000 0.000000 0.163687 + 3 H 0.000000 0.000000 -4.372401 0.000000 0.000000 -0.163688 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4003093432762188 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4623130363 1.02D-04 8.47D-05 36.7 + 2 -1.4623130402 6.78D-07 5.59D-07 36.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462313040243 + One-electron energy = -2.925838372214 + Two-electron energy = 0.810440469597 + Nuclear repulsion energy = 0.653084862373 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4188 + 2 -0.0801 + 3 0.3301 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.187937D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603576 2 H s 3 0.603576 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006818D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.300735D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.892631 2 H s 3 -0.892629 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.742525125493 0.000000000000 0.000000000000 + 0.000000000000 58.742525125493 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.087565 0.000000 + + 2 2 0 0 -2.060055 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060055 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470357 -37.708170 58.286434 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087584 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.882237 0.000000 0.000000 0.169374 + 3 H 0.000000 0.000000 -4.205347 0.000000 0.000000 -0.169374 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4623130402428290 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5266201668 7.19D-06 6.93D-06 36.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526620166753 + One-electron energy = -3.106607820093 + Two-electron energy = 0.841934639533 + Nuclear repulsion energy = 0.738053013807 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4778 + 2 -0.0799 + 3 0.4438 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.777603D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580454 2 H s 3 0.580454 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.991559D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.437549D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.984376 2 H s 3 -0.984376 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.684150708918 0.000000000000 0.000000000000 + 0.000000000000 58.684150708918 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.130026 0.000000 + + 2 2 0 0 -2.050359 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050359 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.561704 -38.226823 58.228513 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.130034 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.099994 0.000000 0.000000 0.152450 + 3 H 0.000000 0.000000 -4.030040 0.000000 0.000000 -0.152450 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5266201667530259 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5790901689 3.64D-05 3.46D-05 36.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.579090168935 + One-electron energy = -3.357674705513 + Two-electron energy = 0.885900186775 + Nuclear repulsion energy = 0.892684349803 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5594 + 2 -0.0797 + 3 0.6244 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.594185D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554024 2 H s 3 0.554024 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973460D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.243503D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.160859 2 H s 3 -1.160858 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.066409912274 0.000000000000 0.000000000000 + 0.000000000000 57.066409912274 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.083651 0.000000 + + 2 2 0 0 -2.028628 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028628 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.685037 -37.660373 56.623332 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.083655 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.297837 0.000000 0.000000 0.065433 + 3 H 0.000000 0.000000 -3.785818 0.000000 0.000000 -0.065433 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5790901689351822 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840868139 1.61D-05 1.44D-05 36.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086813890 + One-electron energy = -3.427316199705 + Two-electron energy = 0.889575991947 + Nuclear repulsion energy = 0.953653393868 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7017 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906237D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545757 2 H s 3 0.545757 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961399D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.016858D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247452 2 H s 3 -1.247452 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.647670289969 0.000000000000 0.000000000000 + 0.000000000000 62.647670289969 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.390509 -0.000000 + + 2 2 0 0 -2.019640 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019640 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726158 -41.488138 62.161258 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.390510 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.523194 0.000000 0.000000 -0.001033 + 3 H 0.000000 0.000000 -3.867316 0.000000 0.000000 0.001033 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840868138899680 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876795 3.45D-05 3.41D-05 36.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087679504 + One-electron energy = -3.404605967100 + Two-electron energy = 0.878752001118 + Nuclear repulsion energy = 0.941766286478 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5901 + 2 -0.0796 + 3 0.7004 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901163D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545884 2 H s 3 0.545884 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956649D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.003850D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.245939 2 H s 3 -1.245939 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.366536699492 0.000000000000 0.000000000000 + 0.000000000000 69.366536699492 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.729120 -0.000000 + + 2 2 0 0 -2.019786 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019786 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725523 -45.930590 68.827958 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.729121 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.691375 0.000000 0.000000 0.000259 + 3 H 0.000000 0.000000 -4.037746 0.000000 0.000000 -0.000259 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840876795036700 + neb: sum0a,sum0b,sum0,sum0_old= 1.0764705612527218E-002 1.2016632061550535E-002 1.2016632061550535E-002 1.0764705612527218E-002 1 F 2.5000000000000005E-002 + neb: ||,= 0.17735922842365273 0.55367767046941896 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.55367767046941896 1.2016632061550535E-002 1.0764705612527218E-002 + neb: ||,= 3.3468741706834996E-003 1.0764705612527218E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877251 1.95D-05 1.89D-05 37.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087725060 + One-electron energy = -3.406014599453 + Two-electron energy = 0.879401850307 + Nuclear repulsion energy = 0.942525024086 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901694D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545871 1 H s 2 0.545871 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956913D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005211D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246098 1 H s 2 -1.246098 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.939404045298 0.000000000000 0.000000000000 + 0.000000000000 68.939404045298 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.708109 0.000000 + + 2 2 0 0 -2.019770 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019770 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725590 -45.648258 68.404142 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.027123 0.000000 0.000000 0.000124 + 2 H 0.000000 0.000000 2.680987 0.000000 0.000000 -0.000124 + 3 H 0.000000 0.000000 -6.708110 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877250596370 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877363 3.10D-05 2.82D-05 37.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736281 + One-electron energy = -3.430093132920 + Two-electron energy = 0.891336976693 + Nuclear repulsion energy = 0.954668419947 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902462D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545852 1 H s 2 0.545852 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962399D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007180D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246326 1 H s 2 -1.246326 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.535714202980 0.000000000000 0.000000000000 + 0.000000000000 61.535714202980 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.332579 0.000000 + + 2 2 0 0 -2.019748 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019748 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725684 -40.751090 61.057936 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.839188 0.000000 0.000000 -0.000071 + 2 H 0.000000 0.000000 2.493392 0.000000 0.000000 0.000071 + 3 H 0.000000 0.000000 -6.332580 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877362805039 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839607373 3.16D-05 2.38D-05 37.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583960737319 + One-electron energy = -3.470017304464 + Two-electron energy = 0.906574433384 + Nuclear repulsion energy = 0.979482133761 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5949 + 2 -0.0797 + 3 0.7128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.949417D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544687 1 H s 2 0.544687 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968238D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.128148D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.260474 1 H s 2 -1.260474 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.645752880130 0.000000000000 0.000000000000 + 0.000000000000 54.645752880130 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.963413 0.000000 + + 2 2 0 0 -2.018400 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018400 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731523 -36.211867 54.221470 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.644256 0.000000 0.000000 -0.012338 + 2 H 0.000000 0.000000 2.319162 0.000000 0.000000 0.012338 + 3 H 0.000000 0.000000 -5.963418 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839607373194657 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5530413533 1.27D-04 1.21D-04 37.2 + 2 -1.5530413126 9.44D-07 9.00D-07 37.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.553041312582 + One-electron energy = -3.237725520840 + Two-electron energy = 0.875478797037 + Nuclear repulsion energy = 0.809205411221 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5097 + 2 -0.0800 + 3 0.5112 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.097475D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569255 1 H s 2 0.569255 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997181D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.111603D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.045944 1 H s 2 -1.045947 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.864640277904 0.000000000000 0.000000000000 + 0.000000000000 50.864640277904 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.712460 -0.000000 + + 2 2 0 0 -2.042472 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042472 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.612025 -33.281973 50.469715 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.728302 0.000000 0.000000 0.129493 + 2 H 0.000000 0.000000 1.984184 0.000000 0.000000 -0.129493 + 3 H 0.000000 0.000000 -5.712486 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5530413125818450 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4873094510 2.05D-04 1.78D-04 37.3 + 2 -1.4873094108 1.58D-06 1.37D-06 37.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.487309410788 + One-electron energy = -3.025154274604 + Two-electron energy = 0.838962878479 + Nuclear repulsion energy = 0.698881985336 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4399 + 2 -0.0802 + 3 0.3691 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.398650D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594995 1 H s 2 0.594995 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.019966D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.690866D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.922411 1 H s 2 -0.922417 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.997169447815 0.000000000000 0.000000000000 + 0.000000000000 50.997169447815 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.670726 -0.000000 + + 2 2 0 0 -2.057543 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057543 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.501895 -32.807277 50.601215 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.922697 0.000000 0.000000 0.166657 + 2 H 0.000000 0.000000 1.748091 0.000000 0.000000 -0.166657 + 3 H 0.000000 0.000000 -5.670788 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4873094107884994 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4254779162 2.72D-04 2.24D-04 37.3 + 2 -1.4254778850 1.62D-06 1.21D-06 37.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.425477885010 + One-electron energy = -2.873420585285 + Two-electron energy = 0.812719575330 + Nuclear repulsion energy = 0.635223124945 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3902 + 2 -0.0803 + 3 0.2801 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.901707D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615656 1 H s 2 0.615657 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034497D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.801467D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856944 1 H s 2 -0.856956 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.409525729233 0.000000000000 0.000000000000 + 0.000000000000 51.409525729233 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000030 5.643865 -0.000000 + + 2 2 0 0 -2.061279 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061279 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.431514 -32.504011 51.010370 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.092513 0.000000 0.000000 0.167727 + 2 H 0.000000 0.000000 1.551478 0.000000 0.000000 -0.167726 + 3 H 0.000000 0.000000 -5.643990 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4254778850100789 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3699157479 3.35D-04 2.64D-04 37.3 + 2 -1.3699157323 1.53D-06 1.13D-06 37.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.369915732306 + One-electron energy = -2.754289231820 + Two-electron energy = 0.793072541276 + Nuclear repulsion energy = 0.591300958238 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3502 + 2 -0.0804 + 3 0.2165 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.502124D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633057 1 H s 2 0.633060 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043118D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.165358D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.815184 1 H s 2 -0.815205 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.938393793325 0.000000000000 0.000000000000 + 0.000000000000 51.938393793325 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.620007 -0.000000 + + 2 2 0 0 -2.057905 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057905 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390698 -32.236459 51.535131 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.251373 0.000000 0.000000 0.156354 + 2 H 0.000000 0.000000 1.368871 0.000000 0.000000 -0.156353 + 3 H 0.000000 0.000000 -5.620244 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3699157323055100 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3208053262 4.00D-04 3.04D-04 37.4 + 2 -1.3208053344 3.29D-06 3.26D-06 37.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.320805334436 + One-electron energy = -2.657631818359 + Two-electron energy = 0.778325755875 + Nuclear repulsion energy = 0.558500728047 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3166 + 2 -0.0805 + 3 0.1685 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.166183D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647875 1 H s 2 0.647881 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046741D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.685243D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.786221 1 H s 2 -0.786259 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.552996452821 0.000000000000 0.000000000000 + 0.000000000000 52.552996452821 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000056 5.596115 -0.000000 + + 2 2 0 0 -2.049817 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049817 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375202 -31.970623 52.144962 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.404959 0.000000 0.000000 0.139975 + 2 H 0.000000 0.000000 1.191594 0.000000 0.000000 -0.139972 + 3 H 0.000000 0.000000 -5.596553 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3208053344364732 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2782027916 4.70D-04 3.46D-04 37.4 + 2 -1.2782028341 9.22D-06 9.21D-06 37.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278202834131 + One-electron energy = -2.578863445538 + Two-electron energy = 0.767509432619 + Nuclear repulsion energy = 0.533151178789 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2881 + 2 -0.0805 + 3 0.1315 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.880650D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660374 1 H s 2 0.660388 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045889D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999969 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.314518D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765341 1 H s 2 -0.765403 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.237449127587 0.000000000000 0.000000000000 + 0.000000000000 53.237449127587 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000056 5.570806 0.000000 + + 2 2 0 0 -2.038882 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038882 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382014 -31.691799 52.824101 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.554991 0.000000 0.000000 0.122076 + 2 H 0.000000 0.000000 1.016604 0.000000 0.000000 -0.122070 + 3 H 0.000000 0.000000 -5.571595 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2782028341306007 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2418459899 5.44D-04 3.90D-04 37.5 + 2 -1.2418460791 7.64D-06 7.59D-06 37.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.241846079053 + One-electron energy = -2.515018348531 + Two-electron energy = 0.759907699355 + Nuclear repulsion energy = 0.513264570123 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2638 + 2 -0.0804 + 3 0.1025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.637859D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670760 1 H s 2 0.670781 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041093D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999947 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.024527D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749971 1 H s 2 -0.750080 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.979349795043 0.000000000000 0.000000000000 + 0.000000000000 53.979349795043 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000071 5.543120 0.000000 + + 2 2 0 0 -2.026622 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026622 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407876 -31.390742 53.560241 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.701990 0.000000 0.000000 0.104540 + 2 H 0.000000 0.000000 0.842527 0.000000 0.000000 -0.104529 + 3 H 0.000000 0.000000 -5.544518 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2418460790533128 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2111934485 6.22D-04 4.42D-04 37.5 + 2 -1.2111935977 8.42D-07 6.24D-07 37.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.211193597694 + One-electron energy = -2.463778301601 + Two-electron energy = 0.754967716969 + Nuclear repulsion energy = 0.497616986938 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2432 + 2 -0.0803 + 3 0.0795 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.431773D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679237 1 H s 2 0.679267 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.032791D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999910 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.954138D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738526 1 H s 2 -0.738717 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.768308482446 0.000000000000 0.000000000000 + 0.000000000000 54.768308482446 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000095 5.512187 0.000000 + + 2 2 0 0 -2.014200 -0.649470 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014200 -0.649470 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.448722 -31.060212 54.343074 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.846146 0.000000 0.000000 0.088404 + 2 H 0.000000 0.000000 0.668477 0.000000 0.000000 -0.088384 + 3 H 0.000000 0.000000 -5.514624 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2111935976940400 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1855603575 7.01D-04 5.05D-04 37.5 + 2 -1.1855605801 1.20D-06 8.90D-07 37.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.185560580132 + One-electron energy = -2.423247350223 + Two-electron energy = 0.752272767195 + Nuclear repulsion energy = 0.485414002896 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2257 + 2 -0.0802 + 3 0.0613 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.257153D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686016 1 H s 2 0.686070 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021212D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999848 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.127828D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729954 1 H s 2 -0.730273 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.595740770276 0.000000000000 0.000000000000 + 0.000000000000 55.595740770276 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000071 5.477110 0.000000 + + 2 2 0 0 -2.002426 -0.649430 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002426 -0.649430 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.499855 -30.694313 55.164082 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.987534 0.000000 0.000000 0.074133 + 2 H 0.000000 0.000000 0.493777 0.000000 0.000000 -0.074098 + 3 H 0.000000 0.000000 -5.481311 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1855605801322535 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1642437816 7.79D-04 5.67D-04 37.6 + 2 -1.1642440903 1.54D-06 1.15D-06 37.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164244090342 + One-electron energy = -2.391896455666 + Two-electron energy = 0.751519253828 + Nuclear repulsion energy = 0.476133111496 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2110 + 2 -0.0801 + 3 0.0466 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.109524D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691312 1 H s 2 0.691406 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006403D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999745 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.660876D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723510 1 H s 2 -0.724040 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.454760973459 0.000000000000 0.000000000000 + 0.000000000000 56.454760973459 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000007 5.436900 0.000000 + + 2 2 0 0 -1.991816 -0.649366 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991816 -0.649366 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.556992 -30.288638 56.016432 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.126152 0.000000 0.000000 0.061806 + 2 H 0.000000 0.000000 0.317921 0.000000 0.000000 -0.061747 + 3 H 0.000000 0.000000 -5.444073 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1642440903416145 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1465990921 8.55D-04 6.26D-04 37.6 + 2 -1.1465994986 1.88D-06 1.45D-06 37.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.146599498572 + One-electron energy = -2.368541385872 + Two-electron energy = 0.752504668536 + Nuclear repulsion energy = 0.469437218765 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1985 + 2 -0.0799 + 3 0.0348 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.985242D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695324 1 H s 2 0.695487 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987900D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999573 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.476603D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718637 1 H s 2 -0.719515 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.339567477741 0.000000000000 0.000000000000 + 0.000000000000 57.339567477741 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000112 5.390335 -0.000000 + + 2 2 0 0 -1.982654 -0.649262 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982654 -0.649262 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.616203 -29.840438 56.894369 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.261904 0.000000 0.000000 0.051299 + 2 H 0.000000 0.000000 0.140592 0.000000 0.000000 -0.051199 + 3 H 0.000000 0.000000 -5.402496 0.000000 0.000000 -0.000100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1465994985719028 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1320706852 9.28D-04 6.81D-04 37.7 + 2 -1.1320712987 2.58D-06 1.98D-06 37.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132071298681 + One-electron energy = -2.352321438540 + Two-electron energy = 0.755123220352 + Nuclear repulsion energy = 0.465126919507 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1882 + 2 -0.0796 + 3 0.0252 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.881503D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698225 1 H s 2 0.698502 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964568D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999288 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.520707D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714893 1 H s 2 -0.716345 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.243569867492 0.000000000000 0.000000000000 + 0.000000000000 58.243569867492 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000292 5.335715 -0.000000 + + 2 2 0 0 -1.975054 -0.649098 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975054 -0.649098 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.674416 -29.348613 57.791353 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.394506 0.000000 0.000000 0.042428 + 2 H 0.000000 0.000000 -0.038277 0.000000 0.000000 -0.042260 + 3 H 0.000000 0.000000 -5.356229 0.000000 0.000000 -0.000167 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1320712986813879 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1201933468 1.00D-03 7.35D-04 37.7 + 2 -1.1201940980 3.14D-06 2.55D-06 37.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120194098046 + One-electron energy = -2.342678257656 + Two-electron energy = 0.759368877910 + Nuclear repulsion energy = 0.463115281700 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1796 + 2 -0.0793 + 3 0.0176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.796321D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700139 1 H s 2 0.700608 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934371D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998813 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.757130D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711896 1 H s 2 -0.714300 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.155595404334 0.000000000000 0.000000000000 + 0.000000000000 59.155595404334 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000510 5.270405 -0.000000 + + 2 2 0 0 -1.969024 -0.648843 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969024 -0.648843 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729658 -28.813516 58.696297 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.523281 0.000000 0.000000 0.035026 + 2 H 0.000000 0.000000 -0.218381 0.000000 0.000000 -0.034743 + 3 H 0.000000 0.000000 -5.304900 0.000000 0.000000 -0.000283 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1201940980459923 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1106492576 1.12D-03 8.18D-04 37.7 + 2 -1.1106502477 4.34D-06 3.70D-06 37.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110650247664 + One-electron energy = -2.340133268798 + Two-electron energy = 0.765691177992 + Nuclear repulsion energy = 0.463791843142 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0789 + 3 0.0117 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.729269D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701089 1 H s 2 0.701895 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893815D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.173060D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713290 2 H s 1 0.709267 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.967302081187 0.000000000000 0.000000000000 + 0.000000000000 59.967302081187 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000652 5.184795 -0.000000 + + 2 2 0 0 -1.964562 -0.648446 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964562 -0.648446 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.781034 -28.188738 59.501701 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.643473 0.000000 0.000000 0.028988 + 2 H 0.000000 0.000000 -0.400114 0.000000 0.000000 -0.028497 + 3 H 0.000000 0.000000 -5.243359 0.000000 0.000000 -0.000491 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1106502476636715 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1029306958 1.25D-03 9.06D-04 37.8 + 2 -1.1029320134 6.31D-06 5.63D-06 37.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102932013402 + One-electron energy = -2.343732036347 + Two-electron energy = 0.773989208373 + Nuclear repulsion energy = 0.466810814571 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1679 + 2 -0.0784 + 3 0.0075 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.678855D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701037 1 H s 2 0.702438 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.838430D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996549 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.532547D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713293 2 H s 1 0.706538 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.775093032138 0.000000000000 0.000000000000 + 0.000000000000 60.775093032138 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000446 5.076599 -0.000000 + + 2 2 0 0 -1.961527 -0.647850 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961527 -0.647850 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.830106 -27.539737 60.303220 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.759136 0.000000 0.000000 0.024054 + 2 H 0.000000 0.000000 -0.582640 0.000000 0.000000 -0.023171 + 3 H 0.000000 0.000000 -5.176496 0.000000 0.000000 -0.000883 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1029320134019196 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0968484732 1.47D-03 1.05D-03 37.8 + 2 -1.0968504738 9.66D-06 9.21D-06 37.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096850473776 + One-electron energy = -2.354550886586 + Two-electron energy = 0.785019945955 + Nuclear repulsion energy = 0.472680466855 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1648 + 2 -0.0776 + 3 0.0053 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.647631D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699610 1 H s 2 0.702144 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762645D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993883 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.293251D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714560 2 H s 1 0.703027 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.493238361967 0.000000000000 0.000000000000 + 0.000000000000 61.493238361967 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000792 4.926182 0.000000 + + 2 2 0 0 -1.960013 -0.646967 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960013 -0.646967 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879015 -26.851644 61.015790 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.866485 0.000000 0.000000 0.020093 + 2 H 0.000000 0.000000 -0.766181 0.000000 0.000000 -0.018414 + 3 H 0.000000 0.000000 -5.100305 0.000000 0.000000 -0.001679 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0968504737758904 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0923030051 1.83D-03 1.30D-03 37.9 + 2 -1.0923066849 1.55D-05 1.52D-05 37.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092306684912 + One-electron energy = -2.374232340230 + Two-electron energy = 0.799964921894 + Nuclear repulsion energy = 0.481960733424 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1643 + 2 -0.0766 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.642677D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700683 2 H s 1 0.695723 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.662482D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988413 3 H s 1 -0.172499 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.899659D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717731 2 H s 1 0.697303 1 H s + 3 0.151504 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.079401584496 0.000000000000 0.000000000000 + 0.000000000000 62.079401584496 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004614 4.693702 0.000000 + + 2 2 0 0 -1.960420 -0.645692 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960420 -0.645692 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931094 -26.162174 61.597402 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.963884 0.000000 0.000000 0.016910 + 2 H 0.000000 0.000000 -0.951483 0.000000 0.000000 -0.013413 + 3 H 0.000000 0.000000 -5.012401 0.000000 0.000000 -0.003497 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0923066849115228 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0898675443 2.41D-03 1.75D-03 37.9 + 2 -1.0898777900 8.06D-05 5.77D-05 37.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089877790028 + One-electron energy = -2.408879952072 + Two-electron energy = 0.822662863718 + Nuclear repulsion energy = 0.496339298326 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1694 + 2 -0.0755 + 3 0.0128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.693865D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696789 2 H s 1 0.684692 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.550452D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.973550 3 H s 1 -0.250984 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.278644D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724779 2 H s 1 0.684261 1 H s + 3 0.218164 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.306981710433 0.000000000000 0.000000000000 + 0.000000000000 62.306981710433 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.014687 4.225406 0.000000 + + 2 2 0 0 -1.964804 -0.643945 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964804 -0.643945 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.982547 -25.583354 61.823215 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.040929 0.000000 0.000000 0.014332 + 2 H 0.000000 0.000000 -1.138446 0.000000 0.000000 -0.005370 + 3 H 0.000000 0.000000 -4.902483 0.000000 0.000000 -0.008962 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0898777900277132 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 37.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 37.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2907212211 1.15D-04 8.58D-05 37.9 + 2 -1.2907212278 7.98D-07 7.98D-07 37.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290721227798 + One-electron energy = -2.559475841471 + Two-electron energy = 0.749574078329 + Nuclear repulsion energy = 0.519180535344 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2964 + 2 -0.0802 + 3 0.1419 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.964152D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656754 2 H s 3 0.656751 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020203D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.419328D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771160 2 H s 3 -0.771150 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.409538356606 0.000000000000 0.000000000000 + 0.000000000000 61.409538356606 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.056401 0.000000 + + 2 2 0 0 -2.042460 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042460 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377900 -37.331036 60.932740 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.056536 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.309213 0.000000 0.000000 0.127654 + 3 H 0.000000 0.000000 -4.747323 0.000000 0.000000 -0.127656 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2907212277981306 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3419188737 1.32D-04 9.96D-05 38.0 + 2 -1.3419188819 2.67D-07 1.80D-07 38.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341918881894 + One-electron energy = -2.658664665916 + Two-electron energy = 0.764654915993 + Nuclear repulsion energy = 0.552090868029 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3309 + 2 -0.0802 + 3 0.1884 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.309273D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641568 2 H s 3 0.641567 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020147D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.883633D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797958 2 H s 3 -0.797953 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.474294393008 0.000000000000 0.000000000000 + 0.000000000000 60.474294393008 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.071878 0.000000 + + 2 2 0 0 -2.053873 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053873 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379299 -37.517998 60.004757 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071948 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.502688 0.000000 0.000000 0.147631 + 3 H 0.000000 0.000000 -4.569260 0.000000 0.000000 -0.147632 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3419188818940162 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4001494536 1.02D-04 7.99D-05 38.0 + 2 -1.4001494580 4.96D-07 3.29D-07 38.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400149458017 + One-electron energy = -2.779693144411 + Two-electron energy = 0.784523409557 + Nuclear repulsion energy = 0.595020276838 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2497 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.715959D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623692 2 H s 3 0.623691 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015362D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496772D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836462 2 H s 3 -0.836460 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.730374669819 0.000000000000 0.000000000000 + 0.000000000000 59.730374669819 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.090311 0.000000 + + 2 2 0 0 -2.060499 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060499 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410241 -37.741796 59.266613 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.090346 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.698300 0.000000 0.000000 0.163655 + 3 H 0.000000 0.000000 -4.392046 0.000000 0.000000 -0.163656 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4001494580165419 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4610311034 4.49D-05 3.78D-05 38.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.461031103411 + One-electron energy = -2.920746544148 + Two-electron energy = 0.808936645792 + Nuclear repulsion energy = 0.650778794945 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4178 + 2 -0.0801 + 3 0.3282 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.177554D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604006 2 H s 3 0.604006 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006072D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.281996D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.891243 2 H s 3 -0.891242 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.217265977916 0.000000000000 0.000000000000 + 0.000000000000 59.217265977916 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.112344 0.000000 + + 2 2 0 0 -2.060146 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060146 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.468855 -38.010467 58.757489 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.112362 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.890842 0.000000 0.000000 0.169419 + 3 H 0.000000 0.000000 -4.221520 0.000000 0.000000 -0.169419 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4610311034107260 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5240763562 4.23D-06 4.23D-06 38.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524076356223 + One-electron energy = -3.098138492435 + Two-electron energy = 0.840410328016 + Nuclear repulsion energy = 0.733651808196 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4750 + 2 -0.0799 + 3 0.4382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.750467D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581452 2 H s 3 0.581452 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992195D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.382207D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.979558 2 H s 3 -0.979557 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.728492895917 0.000000000000 0.000000000000 + 0.000000000000 58.728492895917 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.130668 0.000000 + + 2 2 0 0 -2.050965 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050965 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557385 -38.234696 58.272511 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.130676 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.092012 0.000000 0.000000 0.153900 + 3 H 0.000000 0.000000 -4.038664 0.000000 0.000000 -0.153900 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5240763562228641 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5774874320 3.70D-05 3.66D-05 38.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577487431991 + One-electron energy = -3.343300836367 + Two-electron energy = 0.883477127866 + Nuclear repulsion energy = 0.882336276510 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5546 + 2 -0.0797 + 3 0.6130 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.546497D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555373 2 H s 3 0.555373 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974442D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.129838D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.148688 2 H s 3 -1.148688 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.172372505167 0.000000000000 0.000000000000 + 0.000000000000 57.172372505167 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.087516 0.000000 + + 2 2 0 0 -2.029997 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029997 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.678409 -37.707423 56.728472 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087521 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.288244 0.000000 0.000000 0.073530 + 3 H 0.000000 0.000000 -3.799277 0.000000 0.000000 -0.073530 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5774874319907808 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840866149 7.62D-06 6.66D-06 38.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086614868 + One-electron energy = -3.428155206993 + Two-electron energy = 0.889953271461 + Nuclear repulsion energy = 0.954115320665 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7018 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906651D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545747 2 H s 3 0.545747 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961564D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017919D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247575 2 H s 3 -1.247575 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.437633467052 0.000000000000 0.000000000000 + 0.000000000000 62.437633467052 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.379642 -0.000000 + + 2 2 0 0 -2.019628 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019628 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726210 -41.349365 61.952852 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379643 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.517852 0.000000 0.000000 -0.001138 + 3 H 0.000000 0.000000 -3.861791 0.000000 0.000000 0.001138 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840866148676471 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877354 3.35D-05 3.22D-05 38.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735381 + One-electron energy = -3.405431808870 + Two-electron energy = 0.879084327440 + Nuclear repulsion energy = 0.942259746050 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901963D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545864 2 H s 3 0.545864 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956765D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005900D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246178 2 H s 3 -1.246178 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.163253975122 0.000000000000 0.000000000000 + 0.000000000000 69.163253975122 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.719145 -0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725624 -45.796439 68.626254 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.719145 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.686565 0.000000 0.000000 0.000056 + 3 H 0.000000 0.000000 -4.032581 0.000000 0.000000 -0.000056 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877353807499 + neb: sum0a,sum0b,sum0,sum0_old= 1.0764705612527218E-002 1.0744218777219587E-002 1.0744218777219587E-002 1.0764705612527218E-002 2 T 2.5000000000000005E-002 + neb: imax,Gmax= 54 2.3504115941495398E-002 + + neb: Path Energy # 24 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877250596370 + neb: 3 -1.5840877362805039 + neb: 4 -1.5839607373194657 + neb: 5 -1.5530413125818450 + neb: 6 -1.4873094107884994 + neb: 7 -1.4254778850100789 + neb: 8 -1.3699157323055100 + neb: 9 -1.3208053344364732 + neb: 10 -1.2782028341306007 + neb: 11 -1.2418460790533128 + neb: 12 -1.2111935976940400 + neb: 13 -1.1855605801322535 + neb: 14 -1.1642440903416145 + neb: 15 -1.1465994985719028 + neb: 16 -1.1320712986813879 + neb: 17 -1.1201940980459923 + neb: 18 -1.1106502476636715 + neb: 19 -1.1029320134019196 + neb: 20 -1.0968504737758904 + neb: 21 -1.0923066849115228 + neb: 22 -1.0898777900277132 + neb: 23 -1.2907212277981306 + neb: 24 -1.3419188818940162 + neb: 25 -1.4001494580165419 + neb: 26 -1.4610311034107260 + neb: 27 -1.5240763562228641 + neb: 28 -1.5774874319907808 + neb: 29 -1.5840866148676471 + neb: 30 -1.5840877353807499 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.131061 +H 0.000000 0.000000 1.418717 +H 0.000000 0.000000 -3.549777 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.031610 +H 0.000000 0.000000 1.319446 +H 0.000000 0.000000 -3.351056 + 3 +energy= -1.583961 +H 0.000000 0.000000 1.928457 +H 0.000000 0.000000 1.227247 +H 0.000000 0.000000 -3.155704 + 3 +energy= -1.553041 +H 0.000000 0.000000 1.972932 +H 0.000000 0.000000 1.049985 +H 0.000000 0.000000 -3.022916 + 3 +energy= -1.487309 +H 0.000000 0.000000 2.075801 +H 0.000000 0.000000 0.925050 +H 0.000000 0.000000 -3.000851 + 3 +energy= -1.425478 +H 0.000000 0.000000 2.165663 +H 0.000000 0.000000 0.821006 +H 0.000000 0.000000 -2.986670 + 3 +energy= -1.369916 +H 0.000000 0.000000 2.249729 +H 0.000000 0.000000 0.724375 +H 0.000000 0.000000 -2.974104 + 3 +energy= -1.320805 +H 0.000000 0.000000 2.331003 +H 0.000000 0.000000 0.630564 +H 0.000000 0.000000 -2.961567 + 3 +energy= -1.278203 +H 0.000000 0.000000 2.410396 +H 0.000000 0.000000 0.537964 +H 0.000000 0.000000 -2.948360 + 3 +energy= -1.241846 +H 0.000000 0.000000 2.488185 +H 0.000000 0.000000 0.445846 +H 0.000000 0.000000 -2.934031 + 3 +energy= -1.211194 +H 0.000000 0.000000 2.564469 +H 0.000000 0.000000 0.353743 +H 0.000000 0.000000 -2.918212 + 3 +energy= -1.185561 +H 0.000000 0.000000 2.639288 +H 0.000000 0.000000 0.261295 +H 0.000000 0.000000 -2.900584 + 3 +energy= -1.164244 +H 0.000000 0.000000 2.712642 +H 0.000000 0.000000 0.168236 +H 0.000000 0.000000 -2.880878 + 3 +energy= -1.146599 +H 0.000000 0.000000 2.784479 +H 0.000000 0.000000 0.074398 +H 0.000000 0.000000 -2.858877 + 3 +energy= -1.132071 +H 0.000000 0.000000 2.854648 +H 0.000000 0.000000 -0.020255 +H 0.000000 0.000000 -2.834393 + 3 +energy= -1.120194 +H 0.000000 0.000000 2.922794 +H 0.000000 0.000000 -0.115562 +H 0.000000 0.000000 -2.807231 + 3 +energy= -1.110650 +H 0.000000 0.000000 2.986396 +H 0.000000 0.000000 -0.211731 +H 0.000000 0.000000 -2.774665 + 3 +energy= -1.102932 +H 0.000000 0.000000 3.047602 +H 0.000000 0.000000 -0.308320 +H 0.000000 0.000000 -2.739282 + 3 +energy= -1.096850 +H 0.000000 0.000000 3.104409 +H 0.000000 0.000000 -0.405445 +H 0.000000 0.000000 -2.698964 + 3 +energy= -1.092307 +H 0.000000 0.000000 3.155950 +H 0.000000 0.000000 -0.503503 +H 0.000000 0.000000 -2.652447 + 3 +energy= -1.089878 +H 0.000000 0.000000 3.196721 +H 0.000000 0.000000 -0.602439 +H 0.000000 0.000000 -2.594281 + 3 +energy= -1.290721 +H 0.000000 0.000000 3.204979 +H 0.000000 0.000000 -0.692805 +H 0.000000 0.000000 -2.512174 + 3 +energy= -1.341919 +H 0.000000 0.000000 3.213135 +H 0.000000 0.000000 -0.795188 +H 0.000000 0.000000 -2.417947 + 3 +energy= -1.400149 +H 0.000000 0.000000 3.222871 +H 0.000000 0.000000 -0.898701 +H 0.000000 0.000000 -2.324170 + 3 +energy= -1.461031 +H 0.000000 0.000000 3.234522 +H 0.000000 0.000000 -1.000590 +H 0.000000 0.000000 -2.233931 + 3 +energy= -1.524076 +H 0.000000 0.000000 3.244213 +H 0.000000 0.000000 -1.107044 +H 0.000000 0.000000 -2.137168 + 3 +energy= -1.577487 +H 0.000000 0.000000 3.221376 +H 0.000000 0.000000 -1.210886 +H 0.000000 0.000000 -2.010490 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.375960 +H 0.000000 0.000000 -1.332389 +H 0.000000 0.000000 -2.043571 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.555617 +H 0.000000 0.000000 -1.421668 +H 0.000000 0.000000 -2.133949 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 24 -1.386913 -1.146599 -1.584088 -1.089878 0.02350 0.00621 0.00016 0.00004 38.2 + ok + + it,converged= 24 F + neb: iteration # 25 + neb: using fixed point + neb: ||,= 3.3436878543683084E-003 1.0744218777219587E-002 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877258 1.95D-05 1.89D-05 38.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087725833 + One-electron energy = -3.406016564295 + Two-electron energy = 0.879401405144 + Nuclear repulsion energy = 0.942527433318 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7005 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901708D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545871 1 H s 2 0.545871 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956912D-02 + MO Center= 0.0D+00, 0.0D+00, -3.5D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005248D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246102 1 H s 2 -1.246102 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.940127853612 0.000000000000 0.000000000000 + 0.000000000000 68.940127853612 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.708145 0.000000 + + 2 2 0 0 -2.019770 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019770 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725592 -45.648742 68.404860 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.027137 0.000000 0.000000 0.000120 + 2 H 0.000000 0.000000 2.681008 0.000000 0.000000 -0.000120 + 3 H 0.000000 0.000000 -6.708146 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877258333759 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877369 3.10D-05 2.81D-05 38.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736888 + One-electron energy = -3.430085312948 + Two-electron energy = 0.891335062017 + Nuclear repulsion energy = 0.954662514043 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902442D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545852 1 H s 2 0.545852 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962399D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.007129D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246320 1 H s 2 -1.246320 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.536314427513 0.000000000000 0.000000000000 + 0.000000000000 61.536314427513 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.332609 0.000000 + + 2 2 0 0 -2.019749 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019749 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725682 -40.751479 61.058531 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.839207 0.000000 0.000000 -0.000066 + 2 H 0.000000 0.000000 2.493403 0.000000 0.000000 0.000066 + 3 H 0.000000 0.000000 -6.332611 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877368883137 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5839670546 3.13D-05 2.39D-05 38.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.583967054552 + One-electron energy = -3.469644904079 + Two-electron energy = 0.906506455620 + Nuclear repulsion energy = 0.979171393906 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5948 + 2 -0.0797 + 3 0.7125 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.948234D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.544716 1 H s 2 0.544716 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968255D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.125084D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.260113 1 H s 2 -1.260114 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.654215612161 0.000000000000 0.000000000000 + 0.000000000000 54.654215612161 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.963844 0.000000 + + 2 2 0 0 -2.018434 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.018434 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.731377 -36.217007 54.229867 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.644731 0.000000 0.000000 -0.012021 + 2 H 0.000000 0.000000 2.319118 0.000000 0.000000 0.012021 + 3 H 0.000000 0.000000 -5.963849 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5839670545522875 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5531939246 2.24D-06 2.22D-06 38.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.553193924646 + One-electron energy = -3.238470211456 + Two-electron energy = 0.875638284905 + Nuclear repulsion energy = 0.809638001905 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5100 + 2 -0.0800 + 3 0.5116 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.099604D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569184 1 H s 2 0.569184 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.997164D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.116227D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.046384 1 H s 2 -1.046387 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.842879596250 0.000000000000 0.000000000000 + 0.000000000000 50.842879596250 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000010 5.711320 -0.000000 + + 2 2 0 0 -2.042416 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042416 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.612354 -33.268949 50.448123 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.727142 0.000000 0.000000 0.129300 + 2 H 0.000000 0.000000 1.984203 0.000000 0.000000 -0.129300 + 3 H 0.000000 0.000000 -5.711346 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5531939246463828 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4874088325 3.78D-06 3.75D-06 38.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.487408832547 + One-electron energy = -3.025528229022 + Two-electron energy = 0.839062273478 + Nuclear repulsion energy = 0.699057122997 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4400 + 2 -0.0802 + 3 0.3693 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.399524D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.594960 1 H s 2 0.594960 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.020004D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.692523D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.922541 1 H s 2 -0.922547 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.975715456978 0.000000000000 0.000000000000 + 0.000000000000 50.975715456978 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000019 5.669551 -0.000000 + + 2 2 0 0 -2.057530 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057530 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.502030 -32.793950 50.579928 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.921812 0.000000 0.000000 0.166639 + 2 H 0.000000 0.000000 1.747801 0.000000 0.000000 -0.166638 + 3 H 0.000000 0.000000 -5.669613 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4874088325467842 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4255393455 4.90D-06 4.63D-06 38.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.425539345499 + One-electron energy = -2.873663369875 + Two-electron energy = 0.812794685472 + Nuclear repulsion energy = 0.635329338903 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3902 + 2 -0.0803 + 3 0.2802 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.902167D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.615636 1 H s 2 0.615637 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034558D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.802241D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.856997 1 H s 2 -0.857009 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.389120626784 0.000000000000 0.000000000000 + 0.000000000000 51.389120626784 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000030 5.642724 -0.000000 + + 2 2 0 0 -2.061279 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061279 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.431571 -32.491133 50.990123 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.091759 0.000000 0.000000 0.167734 + 2 H 0.000000 0.000000 1.551090 0.000000 0.000000 -0.167733 + 3 H 0.000000 0.000000 -5.642849 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4255393454994536 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3699610149 5.97D-06 5.15D-06 38.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.369961014879 + One-electron energy = -2.754484030251 + Two-electron energy = 0.793138056274 + Nuclear repulsion energy = 0.591384959098 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3502 + 2 -0.0804 + 3 0.2166 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.502439D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.633044 1 H s 2 0.633046 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043189D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999990 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.165832D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.815213 1 H s 2 -0.815235 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.918881648643 0.000000000000 0.000000000000 + 0.000000000000 51.918881648643 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000044 5.618908 -0.000000 + + 2 2 0 0 -2.057910 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057910 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.390722 -32.224107 51.515771 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.250679 0.000000 0.000000 0.156367 + 2 H 0.000000 0.000000 1.368466 0.000000 0.000000 -0.156365 + 3 H 0.000000 0.000000 -5.619146 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3699610148790597 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3208432971 7.66D-06 5.49D-06 38.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.320843297078 + One-electron energy = -2.657805305436 + Two-electron energy = 0.778386516443 + Nuclear repulsion energy = 0.558575491915 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3166 + 2 -0.0805 + 3 0.1686 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.166439D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647863 1 H s 2 0.647870 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.046815D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999982 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.685591D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.786242 1 H s 2 -0.786279 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.534283973425 0.000000000000 0.000000000000 + 0.000000000000 52.534283973425 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000056 5.595060 -0.000000 + + 2 2 0 0 -2.049825 -0.649515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049825 -0.649515 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375205 -31.958825 52.126395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.404297 0.000000 0.000000 0.139989 + 2 H 0.000000 0.000000 1.191202 0.000000 0.000000 -0.139986 + 3 H 0.000000 0.000000 -5.595499 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3208432970782864 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2782361130 1.22D-05 9.27D-06 38.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.278236112975 + One-electron energy = -2.579023688804 + Two-electron energy = 0.767566952367 + Nuclear repulsion energy = 0.533220623463 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2881 + 2 -0.0805 + 3 0.1315 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.880873D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660365 1 H s 2 0.660379 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045963D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999969 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.314795D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765356 1 H s 2 -0.765418 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.219520260588 0.000000000000 0.000000000000 + 0.000000000000 53.219520260588 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000056 5.569798 0.000000 + + 2 2 0 0 -2.038892 -0.649507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038892 -0.649507 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.382000 -31.680581 52.806311 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.554352 0.000000 0.000000 0.122091 + 2 H 0.000000 0.000000 1.016237 0.000000 0.000000 -0.122085 + 3 H 0.000000 0.000000 -5.570588 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2782361129747384 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2418754566 1.22D-05 7.67D-06 38.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.241875456572 + One-electron energy = -2.515168088110 + Two-electron energy = 0.759962520507 + Nuclear repulsion energy = 0.513330111031 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2638 + 2 -0.0804 + 3 0.1025 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.638056D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670752 1 H s 2 0.670772 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041163D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999947 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.024755D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.749982 1 H s 2 -0.750092 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.962230770404 0.000000000000 0.000000000000 + 0.000000000000 53.962230770404 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000071 5.542163 0.000000 + + 2 2 0 0 -2.026633 -0.649493 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026633 -0.649493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.407847 -31.380140 53.543255 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.701372 0.000000 0.000000 0.104555 + 2 H 0.000000 0.000000 0.842189 0.000000 0.000000 -0.104544 + 3 H 0.000000 0.000000 -5.543561 0.000000 0.000000 -0.000011 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2418754565723318 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2112194013 1.11D-05 8.49D-06 38.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.211219401295 + One-electron energy = -2.463918645030 + Two-electron energy = 0.755020048804 + Nuclear repulsion energy = 0.497679194930 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2432 + 2 -0.0803 + 3 0.0796 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.431949D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.679230 1 H s 2 0.679260 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.032854D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999910 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.956044D-02 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738535 1 H s 2 -0.738726 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.752047374525 0.000000000000 0.000000000000 + 0.000000000000 54.752047374525 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000095 5.511283 0.000000 + + 2 2 0 0 -2.014211 -0.649469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014211 -0.649469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.448681 -31.050268 54.326939 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.845550 0.000000 0.000000 0.088418 + 2 H 0.000000 0.000000 0.668172 0.000000 0.000000 -0.088398 + 3 H 0.000000 0.000000 -5.513722 0.000000 0.000000 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2112194012954360 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1855830363 1.27D-05 9.95D-06 38.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.185583036291 + One-electron energy = -2.423378787526 + Two-electron energy = 0.752322672389 + Nuclear repulsion energy = 0.485473078846 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2257 + 2 -0.0802 + 3 0.0613 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.257309D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686010 1 H s 2 0.686064 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021265D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999848 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.129439D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.729961 1 H s 2 -0.730280 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.580395305228 0.000000000000 0.000000000000 + 0.000000000000 55.580395305228 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000071 5.476264 0.000000 + + 2 2 0 0 -2.002437 -0.649430 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002437 -0.649430 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.499805 -30.685069 55.148856 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.986962 0.000000 0.000000 0.074146 + 2 H 0.000000 0.000000 0.493505 0.000000 0.000000 -0.074111 + 3 H 0.000000 0.000000 -5.480467 0.000000 0.000000 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1855830362914332 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1642634259 1.43D-05 1.14D-05 38.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164263425866 + One-electron energy = -2.392019260078 + Two-electron energy = 0.751566738899 + Nuclear repulsion energy = 0.476189095313 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2110 + 2 -0.0801 + 3 0.0466 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.109662D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691307 1 H s 2 0.691402 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.006443D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999745 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.662250D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723515 1 H s 2 -0.724045 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.440384221464 0.000000000000 0.000000000000 + 0.000000000000 56.440384221464 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000008 5.436115 0.000000 + + 2 2 0 0 -1.991826 -0.649365 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.991826 -0.649365 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.556938 -30.280130 56.002167 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.125606 0.000000 0.000000 0.061817 + 2 H 0.000000 0.000000 0.317685 0.000000 0.000000 -0.061759 + 3 H 0.000000 0.000000 -5.443290 0.000000 0.000000 -0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1642634258659639 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 38.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1466160279 1.60D-05 1.29D-05 38.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.146616027890 + One-electron energy = -2.368655964972 + Two-electron energy = 0.752549769962 + Nuclear repulsion energy = 0.469490167121 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1985 + 2 -0.0799 + 3 0.0348 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.985364D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695321 1 H s 2 0.695483 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.987924D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999573 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.477790D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718641 1 H s 2 -0.719519 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.326180973271 0.000000000000 0.000000000000 + 0.000000000000 57.326180973271 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000111 5.389612 -0.000000 + + 2 2 0 0 -1.982663 -0.649262 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982663 -0.649262 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.616149 -29.832681 56.881086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.261386 0.000000 0.000000 0.051308 + 2 H 0.000000 0.000000 0.140391 0.000000 0.000000 -0.051209 + 3 H 0.000000 0.000000 -5.401777 0.000000 0.000000 -0.000099 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1466160278895576 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 38.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1320853901 1.77D-05 1.44D-05 39.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132085390149 + One-electron energy = -2.352428657721 + Two-electron energy = 0.755166193748 + Nuclear repulsion energy = 0.465177073823 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1882 + 2 -0.0796 + 3 0.0252 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.881612D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698222 1 H s 2 0.698499 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964564D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999288 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.521756D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714895 1 H s 2 -0.716349 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.231124473397 0.000000000000 0.000000000000 + 0.000000000000 58.231124473397 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000291 5.335050 -0.000000 + + 2 2 0 0 -1.975061 -0.649097 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975061 -0.649097 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.674366 -29.341588 57.779004 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.394013 0.000000 0.000000 0.042436 + 2 H 0.000000 0.000000 -0.038441 0.000000 0.000000 -0.042269 + 3 H 0.000000 0.000000 -5.355572 0.000000 0.000000 -0.000167 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1320853901493964 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1202063492 1.96D-05 1.62D-05 39.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120206349159 + One-electron energy = -2.342779447260 + Two-electron energy = 0.759409979975 + Nuclear repulsion energy = 0.463163118125 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1796 + 2 -0.0793 + 3 0.0176 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.796421D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700136 1 H s 2 0.700606 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.934344D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998813 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.758097D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711898 1 H s 2 -0.714303 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.143956357216 0.000000000000 0.000000000000 + 0.000000000000 59.143956357216 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000509 5.269793 -0.000000 + + 2 2 0 0 -1.969030 -0.648843 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969030 -0.648843 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.729615 -28.807157 58.684748 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.522809 0.000000 0.000000 0.035033 + 2 H 0.000000 0.000000 -0.218510 0.000000 0.000000 -0.034751 + 3 H 0.000000 0.000000 -5.304299 0.000000 0.000000 -0.000282 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1202063491592498 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1106611728 2.26D-05 1.90D-05 39.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.110661172846 + One-electron energy = -2.340231674884 + Two-electron energy = 0.765731688106 + Nuclear repulsion energy = 0.463838813932 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0789 + 3 0.0117 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.729363D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701087 1 H s 2 0.701892 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.893758D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997988 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.174002D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713294 2 H s 1 0.709268 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.956134468321 0.000000000000 0.000000000000 + 0.000000000000 59.956134468321 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000649 5.184216 -0.000000 + + 2 2 0 0 -1.964568 -0.648445 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964568 -0.648445 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.780999 -28.182860 59.490620 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.643009 0.000000 0.000000 0.028994 + 2 H 0.000000 0.000000 -0.400213 0.000000 0.000000 -0.028504 + 3 H 0.000000 0.000000 -5.242795 0.000000 0.000000 -0.000491 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1106611728459459 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1029419279 2.65D-05 2.27D-05 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.102941927924 + One-electron energy = -2.343828038462 + Two-electron energy = 0.774029115281 + Nuclear repulsion energy = 0.466856995257 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1679 + 2 -0.0784 + 3 0.0075 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.678947D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701034 1 H s 2 0.702436 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.838338D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996549 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.542148D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713297 2 H s 1 0.706538 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.764348257769 0.000000000000 0.000000000000 + 0.000000000000 60.764348257769 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000442 5.076050 -0.000000 + + 2 2 0 0 -1.961531 -0.647848 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961531 -0.647848 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.830083 -27.534330 60.292559 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.758677 0.000000 0.000000 0.024060 + 2 H 0.000000 0.000000 -0.582709 0.000000 0.000000 -0.023178 + 3 H 0.000000 0.000000 -5.175968 0.000000 0.000000 -0.000882 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1029419279242485 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0968602054 3.37D-05 2.92D-05 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.096860205368 + One-electron energy = -2.354649401100 + Two-electron energy = 0.785061080651 + Nuclear repulsion energy = 0.472728115081 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1648 + 2 -0.0776 + 3 0.0053 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.647729D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699607 1 H s 2 0.702142 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.762506D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993883 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.304049D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714566 2 H s 1 0.703026 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.482373593069 0.000000000000 0.000000000000 + 0.000000000000 61.482373593069 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000799 4.925637 0.000000 + + 2 2 0 0 -1.960017 -0.646965 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960017 -0.646965 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.879005 -26.846467 61.005009 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.866009 0.000000 0.000000 0.020098 + 2 H 0.000000 0.000000 -0.766219 0.000000 0.000000 -0.018420 + 3 H 0.000000 0.000000 -5.099790 0.000000 0.000000 -0.001678 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0968602053684438 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0923172339 4.85D-05 3.95D-05 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092317233864 + One-electron energy = -2.374337984886 + Two-electron energy = 0.800008829426 + Nuclear repulsion energy = 0.482011921596 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1643 + 2 -0.0766 + 3 0.0059 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.642792D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700680 2 H s 1 0.695720 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.662283D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.988412 3 H s 1 -0.172520 1 H s + + Vector 3 Occ=0.000000D+00 E= 5.913054D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.717738 2 H s 1 0.697301 1 H s + 3 0.151535 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.067912043963 0.000000000000 0.000000000000 + 0.000000000000 62.067912043963 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.004626 4.693138 0.000000 + + 2 2 0 0 -1.960423 -0.645689 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960423 -0.645689 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931100 -26.157051 61.586002 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.963366 0.000000 0.000000 0.016915 + 2 H 0.000000 0.000000 -0.951486 0.000000 0.000000 -0.013419 + 3 H 0.000000 0.000000 -5.011880 0.000000 0.000000 -0.003496 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0923172338643674 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0898923360 1.26D-04 8.90D-05 39.1 + 2 -1.0898923627 1.08D-06 8.92D-07 39.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.089892362734 + One-electron energy = -2.409047346998 + Two-electron energy = 0.822756877905 + Nuclear repulsion energy = 0.496398106358 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1694 + 2 -0.0755 + 3 0.0128 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.694407D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696768 2 H s 1 0.684611 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.550520D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.973440 3 H s 1 -0.251420 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.284225D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.724808 2 H s 1 0.684182 1 H s + 3 0.218497 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.293497601106 0.000000000000 0.000000000000 + 0.000000000000 62.293497601106 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.06 0.06 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.014677 4.222525 0.000000 + + 2 2 0 0 -1.964846 -0.643944 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964846 -0.643944 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.982265 -25.580433 61.809836 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.040294 0.000000 0.000000 0.014336 + 2 H 0.000000 0.000000 -1.138377 0.000000 0.000000 -0.005333 + 3 H 0.000000 0.000000 -4.901916 0.000000 0.000000 -0.009003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0898923627344690 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2907612773 2.10D-06 1.45D-06 39.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.290761277318 + One-electron energy = -2.559600358006 + Two-electron energy = 0.749609398223 + Nuclear repulsion energy = 0.519229682465 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2964 + 2 -0.0802 + 3 0.1420 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.964420D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656742 2 H s 3 0.656740 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020233D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.419669D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771179 2 H s 3 -0.771169 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.397531661039 0.000000000000 0.000000000000 + 0.000000000000 61.397531661039 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.055804 0.000000 + + 2 2 0 0 -2.042471 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042471 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377890 -37.323813 60.920826 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.055940 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.309072 0.000000 0.000000 0.127672 + 3 H 0.000000 0.000000 -4.746868 0.000000 0.000000 -0.127673 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2907612773184149 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3419313209 1.93D-06 1.60D-06 39.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.341931320858 + One-electron energy = -2.658737470290 + Two-electron energy = 0.764682694994 + Nuclear repulsion energy = 0.552123454438 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3309 + 2 -0.0802 + 3 0.1884 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.309357D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641564 2 H s 3 0.641563 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.020175D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.883753D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797965 2 H s 3 -0.797960 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.462855264099 0.000000000000 0.000000000000 + 0.000000000000 60.462855264099 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.071269 0.000000 + + 2 2 0 0 -2.053875 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053875 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379303 -37.510604 59.993407 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071339 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.502426 0.000000 0.000000 0.147635 + 3 H 0.000000 0.000000 -4.568913 0.000000 0.000000 -0.147636 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3419313208579249 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4001614502 2.07D-06 1.83D-06 39.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400161450210 + One-electron energy = -2.779780899828 + Two-electron energy = 0.784558483816 + Nuclear repulsion energy = 0.595060965803 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3716 + 2 -0.0802 + 3 0.2497 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.716046D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623688 2 H s 3 0.623687 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.015396D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.496910D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836471 2 H s 3 -0.836469 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.715371267560 0.000000000000 0.000000000000 + 0.000000000000 59.715371267560 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.089507 0.000000 + + 2 2 0 0 -2.060500 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060500 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410250 -37.732003 59.251727 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.089542 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.697935 0.000000 0.000000 0.163658 + 3 H 0.000000 0.000000 -4.391608 0.000000 0.000000 -0.163658 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4001614502097310 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4610794947 4.31D-05 3.62D-05 39.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.461079494736 + One-electron energy = -2.920943840982 + Two-electron energy = 0.808996008115 + Nuclear repulsion energy = 0.650868338131 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4178 + 2 -0.0801 + 3 0.3283 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.177945D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603990 2 H s 3 0.603990 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.006103D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.282701D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.891295 2 H s 3 -0.891294 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.197930762243 0.000000000000 0.000000000000 + 0.000000000000 59.197930762243 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.111334 0.000000 + + 2 2 0 0 -2.060142 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060142 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.468912 -37.998120 58.738304 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.111352 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.890480 0.000000 0.000000 0.169418 + 3 H 0.000000 0.000000 -4.220872 0.000000 0.000000 -0.169418 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4610794947358472 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5241358477 5.08D-06 5.04D-06 39.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.524135847704 + One-electron energy = -3.098386166383 + Two-electron energy = 0.840471205704 + Nuclear repulsion energy = 0.733779112975 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4751 + 2 -0.0799 + 3 0.4383 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.751097D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581428 2 H s 3 0.581428 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992202D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.383487D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.979669 2 H s 3 -0.979668 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.714472871966 0.000000000000 0.000000000000 + 0.000000000000 58.714472871966 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.129952 0.000000 + + 2 2 0 0 -2.050951 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050951 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.557485 -38.225923 58.258599 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.129960 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.091847 0.000000 0.000000 0.153867 + 3 H 0.000000 0.000000 -4.038113 0.000000 0.000000 -0.153867 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5241358477039986 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5775211774 3.68D-05 3.64D-05 39.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.577521177363 + One-electron energy = -3.343572557485 + Two-electron energy = 0.883518668766 + Nuclear repulsion energy = 0.882532711355 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5547 + 2 -0.0797 + 3 0.6132 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.547442D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.555346 2 H s 3 0.555346 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.974419D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.132078D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.148927 2 H s 3 -1.148926 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.173636847593 0.000000000000 0.000000000000 + 0.000000000000 57.173636847593 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.087623 0.000000 + + 2 2 0 0 -2.029970 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029970 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.678541 -37.708722 56.729727 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.087627 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.288527 0.000000 0.000000 0.073374 + 3 H 0.000000 0.000000 -3.799100 0.000000 0.000000 -0.073374 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5775211773634044 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840866332 7.76D-06 6.79D-06 39.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086633155 + One-electron energy = -3.428133375270 + Two-electron energy = 0.889946007533 + Nuclear repulsion energy = 0.954100734581 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5907 + 2 -0.0796 + 3 0.7018 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906614D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545748 2 H s 3 0.545748 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961561D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.017826D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247565 2 H s 3 -1.247564 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.440951012742 0.000000000000 0.000000000000 + 0.000000000000 62.440951012742 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.379813 -0.000000 + + 2 2 0 0 -2.019629 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019629 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726205 -41.351546 61.956144 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.379814 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.517930 0.000000 0.000000 -0.001129 + 3 H 0.000000 0.000000 -3.861884 0.000000 0.000000 0.001129 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840866331547261 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877356 3.35D-05 3.23D-05 39.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735625 + One-electron energy = -3.405425155081 + Two-electron energy = 0.879079988007 + Nuclear repulsion energy = 0.942257431449 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901973D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545864 2 H s 3 0.545864 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956763D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.005926D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246181 2 H s 3 -1.246181 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.166515480020 0.000000000000 0.000000000000 + 0.000000000000 69.166515480020 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.719306 -0.000000 + + 2 2 0 0 -2.019762 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019762 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725625 -45.798601 68.629490 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.719306 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.686647 0.000000 0.000000 0.000053 + 3 H 0.000000 0.000000 -4.032659 0.000000 0.000000 -0.000053 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877356248773 + neb: sum0a,sum0b,sum0,sum0_old= 1.0744218777219587E-002 1.0704039003208888E-002 1.0704039003208888E-002 1.0744218777219587E-002 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 54 2.3455439859748579E-002 + + neb: Path Energy # 25 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877258333759 + neb: 3 -1.5840877368883137 + neb: 4 -1.5839670545522875 + neb: 5 -1.5531939246463828 + neb: 6 -1.4874088325467842 + neb: 7 -1.4255393454994536 + neb: 8 -1.3699610148790597 + neb: 9 -1.3208432970782864 + neb: 10 -1.2782361129747384 + neb: 11 -1.2418754565723318 + neb: 12 -1.2112194012954360 + neb: 13 -1.1855830362914332 + neb: 14 -1.1642634258659639 + neb: 15 -1.1466160278895576 + neb: 16 -1.1320853901493964 + neb: 17 -1.1202063491592498 + neb: 18 -1.1106611728459459 + neb: 19 -1.1029419279242485 + neb: 20 -1.0968602053684438 + neb: 21 -1.0923172338643674 + neb: 22 -1.0898923627344690 + neb: 23 -1.2907612773184149 + neb: 24 -1.3419313208579249 + neb: 25 -1.4001614502097310 + neb: 26 -1.4610794947358472 + neb: 27 -1.5241358477039986 + neb: 28 -1.5775211773634044 + neb: 29 -1.5840866331547261 + neb: 30 -1.5840877356248773 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * + neb: : * * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.131068 +H 0.000000 0.000000 1.418728 +H 0.000000 0.000000 -3.549796 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.031620 +H 0.000000 0.000000 1.319452 +H 0.000000 0.000000 -3.351072 + 3 +energy= -1.583967 +H 0.000000 0.000000 1.928708 +H 0.000000 0.000000 1.227224 +H 0.000000 0.000000 -3.155932 + 3 +energy= -1.553194 +H 0.000000 0.000000 1.972318 +H 0.000000 0.000000 1.049995 +H 0.000000 0.000000 -3.022313 + 3 +energy= -1.487409 +H 0.000000 0.000000 2.075332 +H 0.000000 0.000000 0.924896 +H 0.000000 0.000000 -3.000229 + 3 +energy= -1.425539 +H 0.000000 0.000000 2.165265 +H 0.000000 0.000000 0.820801 +H 0.000000 0.000000 -2.986066 + 3 +energy= -1.369961 +H 0.000000 0.000000 2.249362 +H 0.000000 0.000000 0.724161 +H 0.000000 0.000000 -2.973523 + 3 +energy= -1.320843 +H 0.000000 0.000000 2.330652 +H 0.000000 0.000000 0.630357 +H 0.000000 0.000000 -2.961009 + 3 +energy= -1.278236 +H 0.000000 0.000000 2.410058 +H 0.000000 0.000000 0.537769 +H 0.000000 0.000000 -2.947827 + 3 +energy= -1.241875 +H 0.000000 0.000000 2.487858 +H 0.000000 0.000000 0.445667 +H 0.000000 0.000000 -2.933525 + 3 +energy= -1.211219 +H 0.000000 0.000000 2.564154 +H 0.000000 0.000000 0.353581 +H 0.000000 0.000000 -2.917735 + 3 +energy= -1.185583 +H 0.000000 0.000000 2.638985 +H 0.000000 0.000000 0.261152 +H 0.000000 0.000000 -2.900137 + 3 +energy= -1.164263 +H 0.000000 0.000000 2.712353 +H 0.000000 0.000000 0.168111 +H 0.000000 0.000000 -2.880464 + 3 +energy= -1.146616 +H 0.000000 0.000000 2.784204 +H 0.000000 0.000000 0.074292 +H 0.000000 0.000000 -2.858496 + 3 +energy= -1.132085 +H 0.000000 0.000000 2.854388 +H 0.000000 0.000000 -0.020342 +H 0.000000 0.000000 -2.834045 + 3 +energy= -1.120206 +H 0.000000 0.000000 2.922543 +H 0.000000 0.000000 -0.115630 +H 0.000000 0.000000 -2.806913 + 3 +energy= -1.110661 +H 0.000000 0.000000 2.986150 +H 0.000000 0.000000 -0.211784 +H 0.000000 0.000000 -2.774367 + 3 +energy= -1.102942 +H 0.000000 0.000000 3.047359 +H 0.000000 0.000000 -0.308356 +H 0.000000 0.000000 -2.739003 + 3 +energy= -1.096860 +H 0.000000 0.000000 3.104157 +H 0.000000 0.000000 -0.405466 +H 0.000000 0.000000 -2.698691 + 3 +energy= -1.092317 +H 0.000000 0.000000 3.155676 +H 0.000000 0.000000 -0.503505 +H 0.000000 0.000000 -2.652172 + 3 +energy= -1.089892 +H 0.000000 0.000000 3.196384 +H 0.000000 0.000000 -0.602403 +H 0.000000 0.000000 -2.593981 + 3 +energy= -1.290761 +H 0.000000 0.000000 3.204664 +H 0.000000 0.000000 -0.692731 +H 0.000000 0.000000 -2.511933 + 3 +energy= -1.341931 +H 0.000000 0.000000 3.212813 +H 0.000000 0.000000 -0.795049 +H 0.000000 0.000000 -2.417764 + 3 +energy= -1.400161 +H 0.000000 0.000000 3.222446 +H 0.000000 0.000000 -0.898508 +H 0.000000 0.000000 -2.323938 + 3 +energy= -1.461079 +H 0.000000 0.000000 3.233987 +H 0.000000 0.000000 -1.000399 +H 0.000000 0.000000 -2.233588 + 3 +energy= -1.524136 +H 0.000000 0.000000 3.243834 +H 0.000000 0.000000 -1.106957 +H 0.000000 0.000000 -2.136877 + 3 +energy= -1.577521 +H 0.000000 0.000000 3.221432 +H 0.000000 0.000000 -1.211036 +H 0.000000 0.000000 -2.010396 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.376051 +H 0.000000 0.000000 -1.332430 +H 0.000000 0.000000 -2.043620 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.555702 +H 0.000000 0.000000 -1.421712 +H 0.000000 0.000000 -2.133990 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 25 -1.386956 -1.146616 -1.584088 -1.089892 0.02346 0.00619 0.00031 0.00008 39.4 + ok + + it,converged= 25 F + neb: iteration # 26 + neb: using fixed point + neb: ||,= 0.11706169960522411 0.37431947396780785 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877315 1.90D-05 1.84D-05 39.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087731512 + One-electron energy = -3.405981391625 + Two-electron energy = 0.879371645023 + Nuclear repulsion energy = 0.942522015091 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901831D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545868 1 H s 2 0.545868 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956895D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005562D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246138 1 H s 2 -1.246138 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.963934821764 0.000000000000 0.000000000000 + 0.000000000000 68.963934821764 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.709323 0.000000 + + 2 2 0 0 -2.019767 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019767 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725607 -45.664539 68.428482 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.027699 0.000000 0.000000 0.000089 + 2 H 0.000000 0.000000 2.681624 0.000000 0.000000 -0.000089 + 3 H 0.000000 0.000000 -6.709323 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877315120037 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877405 2.91D-05 2.64D-05 39.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740526 + One-electron energy = -3.429879602208 + Two-electron energy = 0.891252155767 + Nuclear repulsion energy = 0.954539705915 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902244D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545857 1 H s 2 0.545857 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962366D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006622D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246261 1 H s 2 -1.246261 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.578722162888 0.000000000000 0.000000000000 + 0.000000000000 61.578722162888 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.334818 0.000000 + + 2 2 0 0 -2.019755 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019755 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725657 -40.779453 61.100610 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.840355 0.000000 0.000000 -0.000016 + 2 H 0.000000 0.000000 2.494464 0.000000 0.000000 0.000016 + 3 H 0.000000 0.000000 -6.334819 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877405255736 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840826656 2.62D-05 2.33D-05 39.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584082665608 + One-electron energy = -3.458454691526 + Two-electron energy = 0.904561598899 + Nuclear repulsion energy = 0.969810427019 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5912 + 2 -0.0797 + 3 0.7031 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.911701D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545621 1 H s 2 0.545621 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.968860D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.030892D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.249085 1 H s 2 -1.249085 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.839202163462 0.000000000000 0.000000000000 + 0.000000000000 54.839202163462 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.972896 0.000000 + + 2 2 0 0 -2.019483 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019483 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726834 -36.325068 54.413417 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.657302 0.000000 0.000000 -0.002432 + 2 H 0.000000 0.000000 2.315599 0.000000 0.000000 0.002432 + 3 H 0.000000 0.000000 -5.972902 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840826656078710 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5585207020 7.28D-05 7.04D-05 39.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.558520701966 + One-electron energy = -3.265366514682 + Two-electron energy = 0.881345439489 + Nuclear repulsion energy = 0.825500373228 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5177 + 2 -0.0800 + 3 0.5286 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.177057D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.566637 1 H s 2 0.566637 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.996299D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.285656D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.062692 1 H s 2 -1.062695 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.087701416335 0.000000000000 0.000000000000 + 0.000000000000 50.087701416335 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000011 5.671709 0.000000 + + 2 2 0 0 -2.040345 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040345 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.624245 -32.818061 49.698808 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.686143 0.000000 0.000000 0.121872 + 2 H 0.000000 0.000000 1.985592 0.000000 0.000000 -0.121873 + 3 H 0.000000 0.000000 -5.671735 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5585207019656906 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4910376417 1.25D-04 1.10D-04 39.8 + 2 -1.4910375805 9.79D-07 8.51D-07 39.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.491037580529 + One-electron energy = -3.039104622784 + Two-electron energy = 0.842631822745 + Nuclear repulsion energy = 0.705435219511 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4432 + 2 -0.0802 + 3 0.3754 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.431658D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.593679 1 H s 2 0.593680 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.021098D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999997 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.753648D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.927366 1 H s 2 -0.927374 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.229785551685 0.000000000000 0.000000000000 + 0.000000000000 50.229785551685 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000023 5.628657 -0.000000 + + 2 2 0 0 -2.057043 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.057043 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.506993 -32.331986 49.839789 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.890457 0.000000 0.000000 0.165911 + 2 H 0.000000 0.000000 1.738269 0.000000 0.000000 -0.165911 + 3 H 0.000000 0.000000 -5.628726 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4910375805285998 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4277297248 1.70D-04 1.41D-04 39.9 + 2 -1.4277296627 1.12D-06 7.81D-07 39.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.427729662701 + One-electron energy = -2.882279482489 + Two-electron energy = 0.815450951662 + Nuclear repulsion energy = 0.639098868127 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3919 + 2 -0.0804 + 3 0.2830 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.918592D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614932 1 H s 2 0.614933 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036512D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999994 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.829938D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.858905 1 H s 2 -0.858919 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.679594173668 0.000000000000 0.000000000000 + 0.000000000000 50.679594173668 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000037 5.602935 -0.000000 + + 2 2 0 0 -2.061285 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061285 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.433627 -32.043819 50.286105 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.065347 0.000000 0.000000 0.167984 + 2 H 0.000000 0.000000 1.537728 0.000000 0.000000 -0.167984 + 3 H 0.000000 0.000000 -5.603075 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4277296627007341 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3715367387 2.13D-04 1.68D-04 39.9 + 2 -1.3715366798 1.56D-06 1.41D-06 39.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.371536679804 + One-electron energy = -2.761309099244 + Two-electron energy = 0.795441142079 + Nuclear repulsion energy = 0.594331277362 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3513 + 2 -0.0805 + 3 0.2182 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.513427D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632560 1 H s 2 0.632561 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045505D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999989 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.182392D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.816247 1 H s 2 -0.816273 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.239934407408 0.000000000000 0.000000000000 + 0.000000000000 51.239934407408 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000056 5.580503 0.000000 + + 2 2 0 0 -2.058091 -0.649519 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058091 -0.649519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.391582 -31.794271 50.842095 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.226460 0.000000 0.000000 0.156804 + 2 H 0.000000 0.000000 1.354309 0.000000 0.000000 -0.156803 + 3 H 0.000000 0.000000 -5.580769 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3715366798035904 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 39.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 39.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3221480396 2.57D-04 1.94D-04 39.9 + 2 -1.3221479882 3.99D-06 3.97D-06 39.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.322147988183 + One-electron energy = -2.663859330290 + Two-electron energy = 0.780521148647 + Nuclear repulsion energy = 0.561190193460 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3175 + 2 -0.0805 + 3 0.1698 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.175255D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647476 1 H s 2 0.647478 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.049281D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999980 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.697600D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.786933 1 H s 2 -0.786979 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.882575063950 0.000000000000 0.000000000000 + 0.000000000000 51.882575063950 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000083 5.558146 -0.000000 + + 2 2 0 0 -2.050104 -0.649514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050104 -0.649514 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375408 -31.547597 51.479746 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.381213 0.000000 0.000000 0.140487 + 2 H 0.000000 0.000000 1.177421 0.000000 0.000000 -0.140484 + 3 H 0.000000 0.000000 -5.558633 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3221479881825688 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2793755852 3.03D-04 2.23D-04 40.0 + 2 -1.2793756340 6.71D-08 4.92D-08 40.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.279375633962 + One-electron energy = -2.584617122527 + Two-electron energy = 0.769590803064 + Nuclear repulsion energy = 0.535650685501 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2889 + 2 -0.0805 + 3 0.1324 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.888503D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.660035 1 H s 2 0.660044 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048442D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999966 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.324312D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.765865 1 H s 2 -0.765940 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.594441806945 0.000000000000 0.000000000000 + 0.000000000000 52.594441806945 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000093 5.534459 0.000000 + + 2 2 0 0 -2.039235 -0.649505 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039235 -0.649505 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381651 -31.289001 52.186086 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.532068 0.000000 0.000000 0.122608 + 2 H 0.000000 0.000000 1.003264 0.000000 0.000000 -0.122602 + 3 H 0.000000 0.000000 -5.535332 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2793756339623121 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2428809079 3.54D-04 2.53D-04 40.0 + 2 -1.2428809787 3.03D-07 2.19D-07 40.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.242880978721 + One-electron energy = -2.520404299740 + Two-electron energy = 0.761896138478 + Nuclear repulsion energy = 0.515627182542 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2645 + 2 -0.0804 + 3 0.1033 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.644826D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670466 1 H s 2 0.670484 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.043513D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999942 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.032586D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750371 1 H s 2 -0.750497 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.364658445063 0.000000000000 0.000000000000 + 0.000000000000 53.364658445063 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000108 5.508494 0.000000 + + 2 2 0 0 -2.027013 -0.649490 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027013 -0.649490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406965 -31.009464 52.950322 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.679812 0.000000 0.000000 0.105063 + 2 H 0.000000 0.000000 0.830218 0.000000 0.000000 -0.105052 + 3 H 0.000000 0.000000 -5.510029 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2428809787205444 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2121033075 4.08D-04 2.91D-04 40.0 + 2 -1.2121034069 9.09D-06 9.04D-06 40.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212103406877 + One-electron energy = -2.468838491535 + Two-electron energy = 0.756871340281 + Nuclear repulsion energy = 0.499863744378 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2438 + 2 -0.0803 + 3 0.0802 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.437997D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678985 1 H s 2 0.679012 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.034973D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999901 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.021725D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.738833 1 H s 2 -0.739048 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.183614514229 0.000000000000 0.000000000000 + 0.000000000000 54.183614514229 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000141 5.479389 0.000000 + + 2 2 0 0 -2.014602 -0.649464 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014602 -0.649464 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.447409 -30.701956 53.762920 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.824731 0.000000 0.000000 0.088896 + 2 H 0.000000 0.000000 0.657314 0.000000 0.000000 -0.088876 + 3 H 0.000000 0.000000 -5.482046 0.000000 0.000000 -0.000021 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2121034068768533 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1863537227 4.64D-04 3.35D-04 40.1 + 2 -1.1863538578 8.06D-07 6.08D-07 40.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.186353857756 + One-electron energy = -2.428001759682 + Two-electron energy = 0.754095355415 + Nuclear repulsion energy = 0.487552546510 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2263 + 2 -0.0802 + 3 0.0619 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.262716D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685799 1 H s 2 0.685857 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022978D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999835 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.185231D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730188 1 H s 2 -0.730536 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.043029353244 0.000000000000 0.000000000000 + 0.000000000000 55.043029353244 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000088 5.446238 0.000000 + + 2 2 0 0 -2.002818 -0.649422 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.002818 -0.649422 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.498071 -30.360606 54.615662 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.966946 0.000000 0.000000 0.074582 + 2 H 0.000000 0.000000 0.483836 0.000000 0.000000 -0.074545 + 3 H 0.000000 0.000000 -5.450781 0.000000 0.000000 -0.000036 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1863538577562753 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1649292983 5.20D-04 3.80D-04 40.1 + 2 -1.1649294764 1.04D-06 8.07D-07 40.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.164929476429 + One-electron energy = -2.396357253032 + Two-electron energy = 0.753262054401 + Nuclear repulsion energy = 0.478165722202 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2114 + 2 -0.0801 + 3 0.0471 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.114496D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.691128 1 H s 2 0.691229 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.007674D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999725 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.710228D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723681 1 H s 2 -0.724254 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.935736124638 0.000000000000 0.000000000000 + 0.000000000000 55.935736124638 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000026 5.408010 -0.000000 + + 2 2 0 0 -1.992182 -0.649354 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992182 -0.649354 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.555061 -29.980726 55.501437 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.106461 0.000000 0.000000 0.062205 + 2 H 0.000000 0.000000 0.309245 0.000000 0.000000 -0.062143 + 3 H 0.000000 0.000000 -5.415705 0.000000 0.000000 -0.000062 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1649294764293092 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1471885195 5.77D-04 4.24D-04 40.1 + 2 -1.1471887487 1.30D-06 1.03D-06 40.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147188748699 + One-electron energy = -2.372727047749 + Two-electron energy = 0.754171168014 + Nuclear repulsion energy = 0.471367131036 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1990 + 2 -0.0799 + 3 0.0352 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.989713D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695166 1 H s 2 0.695339 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.988550D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999545 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.519845D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718752 1 H s 2 -0.719694 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.854685744874 0.000000000000 0.000000000000 + 0.000000000000 56.854685744874 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000090 5.363395 -0.000000 + + 2 2 0 0 -1.982986 -0.649245 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.982986 -0.649245 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.614285 -29.558837 56.413252 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.243137 0.000000 0.000000 0.051649 + 2 H 0.000000 0.000000 0.133203 0.000000 0.000000 -0.051545 + 3 H 0.000000 0.000000 -5.376340 0.000000 0.000000 -0.000104 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1471887486992962 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1325803265 6.35D-04 4.67D-04 40.2 + 2 -1.1325806158 1.62D-06 1.32D-06 40.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.132580615762 + One-electron energy = -2.356265747169 + Two-electron energy = 0.756721731635 + Nuclear repulsion energy = 0.466963399772 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1886 + 2 -0.0796 + 3 0.0256 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.885599D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698082 1 H s 2 0.698375 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964465D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999246 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.559862D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714958 1 H s 2 -0.716504 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.790858240183 0.000000000000 0.000000000000 + 0.000000000000 57.790858240183 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000265 5.310545 -0.000000 + + 2 2 0 0 -1.975351 -0.649074 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975351 -0.649074 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.672639 -29.092646 57.342156 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.376581 0.000000 0.000000 0.042735 + 2 H 0.000000 0.000000 -0.044362 0.000000 0.000000 -0.042560 + 3 H 0.000000 0.000000 -5.332219 0.000000 0.000000 -0.000175 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1325806157616940 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1206402852 6.96D-04 5.11D-04 40.2 + 2 -1.1206406448 1.93D-06 1.59D-06 40.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.120640644759 + One-electron energy = -2.346430711551 + Two-electron energy = 0.760914883642 + Nuclear repulsion energy = 0.464875183151 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1800 + 2 -0.0793 + 3 0.0179 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.800195D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700001 1 H s 2 0.700494 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.933400D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998750 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.794234D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711915 1 H s 2 -0.714451 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.730241787491 0.000000000000 0.000000000000 + 0.000000000000 58.730241787491 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000472 5.246631 -0.000000 + + 2 2 0 0 -1.969293 -0.648811 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969293 -0.648811 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.728123 -28.581070 58.274246 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.506008 0.000000 0.000000 0.035296 + 2 H 0.000000 0.000000 -0.223175 0.000000 0.000000 -0.035001 + 3 H 0.000000 0.000000 -5.282832 0.000000 0.000000 -0.000295 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1206406447586890 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1110510203 7.87D-04 5.75D-04 40.2 + 2 -1.1110515058 2.94D-06 2.49D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111051505795 + One-electron energy = -2.343814219464 + Two-electron energy = 0.767236405497 + Nuclear repulsion energy = 0.465526308172 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1733 + 2 -0.0789 + 3 0.0121 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.733124D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700938 1 H s 2 0.701781 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.891774D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997891 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.210622D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713453 2 H s 1 0.709231 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.557621367350 0.000000000000 0.000000000000 + 0.000000000000 59.557621367350 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000586 5.161439 -0.000000 + + 2 2 0 0 -1.964814 -0.648401 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.964814 -0.648401 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.779839 -27.973692 59.095201 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.626414 0.000000 0.000000 0.029227 + 2 H 0.000000 0.000000 -0.403810 0.000000 0.000000 -0.028714 + 3 H 0.000000 0.000000 -5.222605 0.000000 0.000000 -0.000513 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1110515057950625 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1032986980 8.87D-04 6.44D-04 40.3 + 2 -1.1032993573 4.51D-06 3.92D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103299357338 + One-electron energy = -2.347363703803 + Two-electron energy = 0.775542015395 + Nuclear repulsion energy = 0.468522331069 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1683 + 2 -0.0784 + 3 0.0079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.682876D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700853 1 H s 2 0.702316 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.835186D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996397 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.935717D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713485 2 H s 1 0.706433 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.379194276803 0.000000000000 0.000000000000 + 0.000000000000 60.379194276803 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000331 5.053150 -0.000000 + + 2 2 0 0 -1.961773 -0.647791 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961773 -0.647791 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.829339 -27.342379 59.910395 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.742212 0.000000 0.000000 0.024263 + 2 H 0.000000 0.000000 -0.585181 0.000000 0.000000 -0.023341 + 3 H 0.000000 0.000000 -5.157031 0.000000 0.000000 -0.000922 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1032993573380105 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0972136768 1.05D-03 7.54D-04 40.3 + 2 -1.0972146926 7.12D-06 6.47D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097214692646 + One-electron energy = -2.358336911942 + Two-electron energy = 0.786670237800 + Nuclear repulsion energy = 0.474451981495 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1652 + 2 -0.0776 + 3 0.0058 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.652319D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699347 1 H s 2 0.701992 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.758029D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993622 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.780653D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714816 2 H s 1 0.702811 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.090985641818 0.000000000000 0.000000000000 + 0.000000000000 61.090985641818 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001012 4.900540 0.000000 + + 2 2 0 0 -1.960284 -0.646889 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960284 -0.646889 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878696 -26.664443 60.616660 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.848803 0.000000 0.000000 0.020283 + 2 H 0.000000 0.000000 -0.767562 0.000000 0.000000 -0.018526 + 3 H 0.000000 0.000000 -5.081241 0.000000 0.000000 -0.001757 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0972146926462756 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0927029497 1.30D-03 9.15D-04 40.3 + 2 -1.0927047801 9.89D-06 9.86D-06 40.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092704780083 + One-electron energy = -2.378384423091 + Two-electron energy = 0.801818776995 + Nuclear repulsion energy = 0.483860866013 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1649 + 2 -0.0766 + 3 0.0066 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.648898D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700464 2 H s 1 0.695272 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.657005D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987894 3 H s 1 -0.176059 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.572865D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718109 2 H s 1 0.696863 1 H s + 3 0.154659 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.652990847243 0.000000000000 0.000000000000 + 0.000000000000 61.652990847243 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005075 4.662218 0.000000 + + 2 2 0 0 -1.960775 -0.645593 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960775 -0.645593 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931101 -25.982905 61.174302 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.944563 0.000000 0.000000 0.017089 + 2 H 0.000000 0.000000 -0.951446 0.000000 0.000000 -0.013416 + 3 H 0.000000 0.000000 -4.993117 0.000000 0.000000 -0.003673 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0927047800827234 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0904330384 1.62D-03 1.18D-03 40.4 + 2 -1.0904375834 3.24D-05 2.32D-05 40.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090437583374 + One-electron energy = -2.414102504830 + Two-electron energy = 0.825119209810 + Nuclear repulsion energy = 0.498545711645 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1705 + 2 -0.0755 + 3 0.0140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.705277D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.696369 2 H s 1 0.683470 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.548263D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.971951 3 H s 1 -0.257647 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.404659D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.725462 2 H s 1 0.683005 1 H s + 3 0.223758 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.797883955710 0.000000000000 0.000000000000 + 0.000000000000 61.797883955710 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.015696 4.170377 0.000000 + + 2 2 0 0 -1.965512 -0.643843 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965512 -0.643843 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.980814 -25.414391 61.318070 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.016804 0.000000 0.000000 0.014518 + 2 H 0.000000 0.000000 -1.135547 0.000000 0.000000 -0.004956 + 3 H 0.000000 0.000000 -4.881257 0.000000 0.000000 -0.009562 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0904375833743312 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2922207275 7.72D-05 5.75D-05 40.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.292220727518 + One-electron energy = -2.564199922226 + Two-electron energy = 0.750927197538 + Nuclear repulsion energy = 0.521051997170 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2974 + 2 -0.0802 + 3 0.1432 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.974184D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.656315 2 H s 3 0.656313 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021367D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999995 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.432135D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.771871 2 H s 3 -0.771861 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.948695926182 0.000000000000 0.000000000000 + 0.000000000000 60.948695926182 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.033402 0.000000 + + 2 2 0 0 -2.042870 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.042870 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377519 -37.053005 60.475475 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.033539 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.303573 0.000000 0.000000 0.128305 + 3 H 0.000000 0.000000 -4.729966 0.000000 0.000000 -0.128307 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2922207275180320 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3424503556 7.06D-05 5.34D-05 40.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.342450355625 + One-electron energy = -2.661497836233 + Two-electron energy = 0.765703813698 + Nuclear repulsion energy = 0.553343666909 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3313 + 2 -0.0802 + 3 0.1889 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.312898D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641407 2 H s 3 0.641407 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.021175D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.888780D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798267 2 H s 3 -0.798261 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.052932693290 0.000000000000 0.000000000000 + 0.000000000000 60.052932693290 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.049489 0.000000 + + 2 2 0 0 -2.053964 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.053964 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379454 -37.246624 59.586667 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.049560 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.493293 0.000000 0.000000 0.147812 + 3 H 0.000000 0.000000 -4.556267 0.000000 0.000000 -0.147813 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3424503556251159 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4004690218 6.46D-05 5.09D-05 40.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400469021781 + One-electron energy = -2.782327665329 + Two-electron energy = 0.785605163240 + Nuclear repulsion energy = 0.596253480308 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3718 + 2 -0.0802 + 3 0.2500 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.718261D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623591 2 H s 3 0.623591 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.016438D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.500454D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836704 2 H s 3 -0.836701 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.262067670396 0.000000000000 0.000000000000 + 0.000000000000 59.262067670396 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.065114 0.000000 + + 2 2 0 0 -2.060517 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060517 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410483 -37.435521 58.801942 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.065150 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.686678 0.000000 0.000000 0.163719 + 3 H 0.000000 0.000000 -4.378472 0.000000 0.000000 -0.163720 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4004690217805886 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4624782049 1.46D-05 1.16D-05 40.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.462478204897 + One-electron energy = -2.926803764810 + Two-electron energy = 0.810787831630 + Nuclear repulsion energy = 0.653537728283 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4189 + 2 -0.0801 + 3 0.3303 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.189278D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603520 2 H s 3 0.603520 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007076D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.303158D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.892811 2 H s 3 -0.892809 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.606403176668 0.000000000000 0.000000000000 + 0.000000000000 58.606403176668 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000005 -6.080289 0.000000 + + 2 2 0 0 -2.060043 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060043 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.470551 -37.619636 58.151369 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.080308 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.879087 0.000000 0.000000 0.169368 + 3 H 0.000000 0.000000 -4.201221 0.000000 0.000000 -0.169368 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4624782048966665 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5264003261 4.75D-05 4.28D-05 40.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.526400326091 + One-electron energy = -3.108196427005 + Two-electron energy = 0.842960045095 + Nuclear repulsion energy = 0.738836055818 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4775 + 2 -0.0799 + 3 0.4433 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.775239D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580540 2 H s 3 0.580540 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992621D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.432717D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.983954 2 H s 3 -0.983953 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.102388729577 0.000000000000 0.000000000000 + 0.000000000000 58.102388729577 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.098404 0.000000 + + 2 2 0 0 -2.050413 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050413 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.561328 -37.840138 57.651268 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.098412 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.083462 0.000000 0.000000 0.152579 + 3 H 0.000000 0.000000 -4.014950 0.000000 0.000000 -0.152579 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5264003260914856 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5786731076 3.51D-05 3.35D-05 40.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.578673107554 + One-electron energy = -3.353656576762 + Two-electron energy = 0.885192291327 + Nuclear repulsion energy = 0.889791177880 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5581 + 2 -0.0797 + 3 0.6212 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.581162D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.554390 2 H s 3 0.554390 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973697D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.212348D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.157509 2 H s 3 -1.157508 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.119765403534 0.000000000000 0.000000000000 + 0.000000000000 57.119765403534 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.086039 0.000000 + + 2 2 0 0 -2.029002 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.029002 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.683236 -37.689439 56.676274 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.086043 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.295898 0.000000 0.000000 0.067693 + 3 H 0.000000 0.000000 -3.790145 0.000000 0.000000 -0.067693 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5786731075543377 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840869190 1.25D-05 1.11D-05 40.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584086918990 + One-electron energy = -3.427553143309 + Two-electron energy = 0.889717737716 + Nuclear repulsion energy = 0.953748486603 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5906 + 2 -0.0796 + 3 0.7016 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.906000D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545763 2 H s 3 0.545763 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961476D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.016251D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247381 2 H s 3 -1.247381 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.558726624281 0.000000000000 0.000000000000 + 0.000000000000 62.558726624281 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.385896 0.000000 + + 2 2 0 0 -2.019647 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019647 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726128 -41.429209 62.073005 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.385898 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.520835 0.000000 0.000000 -0.000972 + 3 H 0.000000 0.000000 -3.865062 0.000000 0.000000 0.000972 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840869189897739 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 40.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 40.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877370 3.40D-05 3.33D-05 40.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087736996 + One-electron energy = -3.405125815000 + Two-electron energy = 0.878923227523 + Nuclear repulsion energy = 0.942114850481 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902047D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545862 2 H s 3 0.545862 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956692D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006116D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246203 2 H s 3 -1.246203 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.275720040551 0.000000000000 0.000000000000 + 0.000000000000 69.275720040551 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.724681 -0.000000 + + 2 2 0 0 -2.019760 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019760 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725634 -45.870868 68.737846 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.724682 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.689351 0.000000 0.000000 0.000034 + 3 H 0.000000 0.000000 -4.035330 0.000000 0.000000 -0.000034 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877369958304 + neb: sum0a,sum0b,sum0,sum0_old= 1.0704039003208888E-002 9.4664188307574774E-003 9.4664188307574774E-003 1.0704039003208888E-002 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.2355732983194092E-002 + + neb: Path Energy # 26 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877315120037 + neb: 3 -1.5840877405255736 + neb: 4 -1.5840826656078710 + neb: 5 -1.5585207019656906 + neb: 6 -1.4910375805285998 + neb: 7 -1.4277296627007341 + neb: 8 -1.3715366798035904 + neb: 9 -1.3221479881825688 + neb: 10 -1.2793756339623121 + neb: 11 -1.2428809787205444 + neb: 12 -1.2121034068768533 + neb: 13 -1.1863538577562753 + neb: 14 -1.1649294764293092 + neb: 15 -1.1471887486992962 + neb: 16 -1.1325806157616940 + neb: 17 -1.1206406447586890 + neb: 18 -1.1110515057950625 + neb: 19 -1.1032993573380105 + neb: 20 -1.0972146926462756 + neb: 21 -1.0927047800827234 + neb: 22 -1.0904375833743312 + neb: 23 -1.2922207275180320 + neb: 24 -1.3424503556251159 + neb: 25 -1.4004690217805886 + neb: 26 -1.4624782048966665 + neb: 27 -1.5264003260914856 + neb: 28 -1.5786731075543377 + neb: 29 -1.5840869189897739 + neb: 30 -1.5840877369958304 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.131366 +H 0.000000 0.000000 1.419054 +H 0.000000 0.000000 -3.550419 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.032228 +H 0.000000 0.000000 1.320013 +H 0.000000 0.000000 -3.352241 + 3 +energy= -1.584083 +H 0.000000 0.000000 1.935360 +H 0.000000 0.000000 1.225362 +H 0.000000 0.000000 -3.160722 + 3 +energy= -1.558521 +H 0.000000 0.000000 1.950622 +H 0.000000 0.000000 1.050730 +H 0.000000 0.000000 -3.001352 + 3 +energy= -1.491038 +H 0.000000 0.000000 2.058740 +H 0.000000 0.000000 0.919852 +H 0.000000 0.000000 -2.978592 + 3 +energy= -1.427730 +H 0.000000 0.000000 2.151288 +H 0.000000 0.000000 0.813730 +H 0.000000 0.000000 -2.965018 + 3 +energy= -1.371537 +H 0.000000 0.000000 2.236545 +H 0.000000 0.000000 0.716669 +H 0.000000 0.000000 -2.953215 + 3 +energy= -1.322148 +H 0.000000 0.000000 2.318437 +H 0.000000 0.000000 0.623064 +H 0.000000 0.000000 -2.941501 + 3 +energy= -1.279376 +H 0.000000 0.000000 2.398266 +H 0.000000 0.000000 0.530904 +H 0.000000 0.000000 -2.929171 + 3 +energy= -1.242881 +H 0.000000 0.000000 2.476449 +H 0.000000 0.000000 0.439332 +H 0.000000 0.000000 -2.915781 + 3 +energy= -1.212103 +H 0.000000 0.000000 2.553137 +H 0.000000 0.000000 0.347836 +H 0.000000 0.000000 -2.900972 + 3 +energy= -1.186354 +H 0.000000 0.000000 2.628393 +H 0.000000 0.000000 0.256035 +H 0.000000 0.000000 -2.884428 + 3 +energy= -1.164929 +H 0.000000 0.000000 2.702221 +H 0.000000 0.000000 0.163645 +H 0.000000 0.000000 -2.865867 + 3 +energy= -1.147189 +H 0.000000 0.000000 2.774547 +H 0.000000 0.000000 0.070488 +H 0.000000 0.000000 -2.845035 + 3 +energy= -1.132581 +H 0.000000 0.000000 2.845163 +H 0.000000 0.000000 -0.023475 +H 0.000000 0.000000 -2.821688 + 3 +energy= -1.120641 +H 0.000000 0.000000 2.913653 +H 0.000000 0.000000 -0.118099 +H 0.000000 0.000000 -2.795553 + 3 +energy= -1.111052 +H 0.000000 0.000000 2.977369 +H 0.000000 0.000000 -0.213687 +H 0.000000 0.000000 -2.763682 + 3 +energy= -1.103299 +H 0.000000 0.000000 3.038646 +H 0.000000 0.000000 -0.309664 +H 0.000000 0.000000 -2.728982 + 3 +energy= -1.097215 +H 0.000000 0.000000 3.095052 +H 0.000000 0.000000 -0.406176 +H 0.000000 0.000000 -2.688876 + 3 +energy= -1.092705 +H 0.000000 0.000000 3.145726 +H 0.000000 0.000000 -0.503483 +H 0.000000 0.000000 -2.642243 + 3 +energy= -1.090438 +H 0.000000 0.000000 3.183954 +H 0.000000 0.000000 -0.600906 +H 0.000000 0.000000 -2.583049 + 3 +energy= -1.292221 +H 0.000000 0.000000 3.192810 +H 0.000000 0.000000 -0.689821 +H 0.000000 0.000000 -2.502989 + 3 +energy= -1.342450 +H 0.000000 0.000000 3.201288 +H 0.000000 0.000000 -0.790216 +H 0.000000 0.000000 -2.411072 + 3 +energy= -1.400469 +H 0.000000 0.000000 3.209538 +H 0.000000 0.000000 -0.892551 +H 0.000000 0.000000 -2.316987 + 3 +energy= -1.462478 +H 0.000000 0.000000 3.217559 +H 0.000000 0.000000 -0.994369 +H 0.000000 0.000000 -2.223190 + 3 +energy= -1.526400 +H 0.000000 0.000000 3.227139 +H 0.000000 0.000000 -1.102520 +H 0.000000 0.000000 -2.124619 + 3 +energy= -1.578673 +H 0.000000 0.000000 3.220594 +H 0.000000 0.000000 -1.214937 +H 0.000000 0.000000 -2.005658 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.379270 +H 0.000000 0.000000 -1.333968 +H 0.000000 0.000000 -2.045302 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.558547 +H 0.000000 0.000000 -1.423143 +H 0.000000 0.000000 -2.135404 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 26 -1.388880 -1.147189 -1.584088 -1.090438 0.02236 0.00582 0.01086 0.04100 40.7 + + + it,converged= 26 F + neb: iteration # 27 + neb: using fixed point + neb: ||,= 0.10498819647930836 0.31629542043849496 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877341 1.85D-05 1.80D-05 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087734142 + One-electron energy = -3.405937650366 + Two-electron energy = 0.879342375086 + Nuclear repulsion energy = 0.942507541137 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901906D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545866 1 H s 2 0.545866 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956879D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005754D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246161 1 H s 2 -1.246161 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 68.986009856365 0.000000000000 0.000000000000 + 0.000000000000 68.986009856365 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.710413 0.000000 + + 2 2 0 0 -2.019764 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019764 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725617 -45.679171 68.450386 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.028227 0.000000 0.000000 0.000070 + 2 H 0.000000 0.000000 2.682186 0.000000 0.000000 -0.000070 + 3 H 0.000000 0.000000 -6.710413 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877341419233 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877408 2.71D-05 2.46D-05 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740783 + One-electron energy = -3.429708293150 + Two-electron energy = 0.891172071874 + Nuclear repulsion energy = 0.954448480493 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902190D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545859 1 H s 2 0.545859 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962329D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006484D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246245 1 H s 2 -1.246245 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.623116020661 0.000000000000 0.000000000000 + 0.000000000000 61.623116020661 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.337133 0.000000 + + 2 2 0 0 -2.019756 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019756 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725650 -40.808797 61.144659 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.841525 0.000000 0.000000 -0.000002 + 2 H 0.000000 0.000000 2.495610 0.000000 0.000000 0.000002 + 3 H 0.000000 0.000000 -6.337135 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407828640 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840785735 2.38D-05 2.16D-05 41.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584078573474 + One-electron energy = -3.451754120528 + Two-electron energy = 0.903441698192 + Nuclear repulsion energy = 0.964233848862 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5889 + 2 -0.0797 + 3 0.6974 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.889377D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546180 1 H s 2 0.546180 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969272D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.973711D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.242441 1 H s 2 -1.242441 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.916565122931 0.000000000000 0.000000000000 + 0.000000000000 54.916565122931 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.976435 0.000000 + + 2 2 0 0 -2.020125 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020125 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.724031 -36.367352 54.490179 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.664023 0.000000 0.000000 0.003229 + 2 H 0.000000 0.000000 2.312417 0.000000 0.000000 -0.003229 + 3 H 0.000000 0.000000 -5.976440 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840785734741885 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5631379793 1.37D-04 1.33D-04 41.1 + 2 -1.5631379212 8.93D-07 8.66D-07 41.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.563137921218 + One-electron energy = -3.290485160198 + Two-electron energy = 0.886602598510 + Nuclear repulsion energy = 0.840744640470 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5250 + 2 -0.0800 + 3 0.5448 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.250126D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564293 1 H s 2 0.564293 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.995385D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.447798D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.078600 1 H s 2 -1.078604 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.419642785262 0.000000000000 0.000000000000 + 0.000000000000 49.419642785262 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.636503 0.000000 + + 2 2 0 0 -2.038351 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.038351 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.635304 -32.419968 49.035937 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.648987 0.000000 0.000000 0.114095 + 2 H 0.000000 0.000000 1.987545 0.000000 0.000000 -0.114096 + 3 H 0.000000 0.000000 -5.636532 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5631379212184227 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4944209723 1.12D-04 9.79D-05 41.1 + 2 -1.4944209768 9.06D-07 7.91D-07 41.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.494420976830 + One-electron energy = -3.051791824917 + Two-electron energy = 0.845932971364 + Nuclear repulsion energy = 0.711437876722 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4462 + 2 -0.0802 + 3 0.3812 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.462037D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.592477 1 H s 2 0.592477 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.022042D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.811822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.931999 1 H s 2 -0.932007 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.566373768386 0.000000000000 0.000000000000 + 0.000000000000 49.566373768386 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000025 5.592143 -0.000000 + + 2 2 0 0 -2.056558 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.056558 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.511708 -31.922324 49.181528 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.861983 0.000000 0.000000 0.165145 + 2 H 0.000000 0.000000 1.730235 0.000000 0.000000 -0.165145 + 3 H 0.000000 0.000000 -5.592218 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4944209768301071 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4297455125 1.55D-04 1.27D-04 41.1 + 2 -1.4297455223 8.97D-07 7.26D-07 41.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.429745522345 + One-electron energy = -2.890179877935 + Two-electron energy = 0.817875287059 + Nuclear repulsion energy = 0.642559068531 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3934 + 2 -0.0804 + 3 0.2856 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.933766D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.614283 1 H s 2 0.614283 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.038297D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999993 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.855634D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.860682 1 H s 2 -0.860698 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.048286461952 0.000000000000 0.000000000000 + 0.000000000000 50.048286461952 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000041 5.567341 0.000000 + + 2 2 0 0 -2.061283 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061283 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.435531 -31.646361 49.659699 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.041562 0.000000 0.000000 0.168199 + 2 H 0.000000 0.000000 1.525934 0.000000 0.000000 -0.168199 + 3 H 0.000000 0.000000 -5.567495 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4297455223454776 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3729528929 1.95D-04 1.53D-04 41.2 + 2 -1.3729529100 6.36D-07 4.96D-07 41.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.372952910042 + One-electron energy = -2.767480683128 + Two-electron energy = 0.797528197046 + Nuclear repulsion energy = 0.596999576039 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3523 + 2 -0.0805 + 3 0.2197 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.523317D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.632124 1 H s 2 0.632126 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.047632D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999988 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.197345D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.817183 1 H s 2 -0.817211 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.635588998635 0.000000000000 0.000000000000 + 0.000000000000 50.635588998635 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000060 5.546098 0.000000 + + 2 2 0 0 -2.058250 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058250 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.392329 -31.411727 50.242442 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.204761 0.000000 0.000000 0.157193 + 2 H 0.000000 0.000000 1.341630 0.000000 0.000000 -0.157191 + 3 H 0.000000 0.000000 -5.546391 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3729529100424962 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3233053773 2.35D-04 1.78D-04 41.2 + 2 -1.3233054045 1.28D-06 1.25D-06 41.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.323305404490 + One-electron energy = -2.669307786408 + Two-electron energy = 0.782453122379 + Nuclear repulsion energy = 0.563549259539 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3183 + 2 -0.0805 + 3 0.1708 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.183081D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.647129 1 H s 2 0.647134 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051518D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999978 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.708290D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.787552 1 H s 2 -0.787600 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.302025047141 0.000000000000 0.000000000000 + 0.000000000000 51.302025047141 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000079 5.525034 0.000000 + + 2 2 0 0 -2.050348 -0.649513 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050348 -0.649513 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375444 -31.181088 50.903704 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.360569 0.000000 0.000000 0.140925 + 2 H 0.000000 0.000000 1.165001 0.000000 0.000000 -0.140922 + 3 H 0.000000 0.000000 -5.525569 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3233054044902648 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2803823202 2.77D-04 2.04D-04 41.2 + 2 -1.2803823610 2.91D-06 2.91D-06 41.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.280382361016 + One-electron energy = -2.589649795859 + Two-electron energy = 0.771424006912 + Nuclear repulsion energy = 0.537843427931 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2895 + 2 -0.0805 + 3 0.1333 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.895248D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659741 1 H s 2 0.659750 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050693D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999963 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.332746D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766317 1 H s 2 -0.766402 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.037031240163 0.000000000000 0.000000000000 + 0.000000000000 52.037031240163 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000112 5.502721 0.000000 + + 2 2 0 0 -2.039536 -0.649503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039536 -0.649503 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.381277 -30.939506 51.633003 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.512142 0.000000 0.000000 0.123063 + 2 H 0.000000 0.000000 0.991532 0.000000 0.000000 -0.123057 + 3 H 0.000000 0.000000 -5.503675 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2803823610162088 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2437691754 3.23D-04 2.32D-04 41.3 + 2 -1.2437692344 5.14D-06 5.11D-06 41.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.243769234393 + One-electron energy = -2.525122034801 + Two-electron energy = 0.763650161298 + Nuclear repulsion energy = 0.517702639110 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2651 + 2 -0.0805 + 3 0.1040 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.650808D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.670213 1 H s 2 0.670229 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.045657D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999936 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.039525D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.750716 1 H s 2 -0.750857 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.831086515838 0.000000000000 0.000000000000 + 0.000000000000 52.831086515838 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000138 5.478214 0.000000 + + 2 2 0 0 -2.027347 -0.649487 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027347 -0.649487 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.406174 -30.678105 52.420893 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.660521 0.000000 0.000000 0.105512 + 2 H 0.000000 0.000000 0.819359 0.000000 0.000000 -0.105500 + 3 H 0.000000 0.000000 -5.479880 0.000000 0.000000 -0.000012 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2437692343931801 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2128854456 3.72D-04 2.64D-04 41.3 + 2 -1.2128855283 5.22D-06 5.15D-06 41.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.212885528276 + One-electron energy = -2.473281447681 + Two-electron energy = 0.758554882256 + Nuclear repulsion energy = 0.501841037149 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2443 + 2 -0.0804 + 3 0.0808 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.443350D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678761 1 H s 2 0.678799 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.036793D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999893 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.080028D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739102 1 H s 2 -0.739329 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.675264440423 0.000000000000 0.000000000000 + 0.000000000000 53.675264440423 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000110 5.450656 0.000000 + + 2 2 0 0 -2.014947 -0.649459 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.014947 -0.649459 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.445897 -30.390018 53.258517 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.806085 0.000000 0.000000 0.089319 + 2 H 0.000000 0.000000 0.647436 0.000000 0.000000 -0.089298 + 3 H 0.000000 0.000000 -5.453521 0.000000 0.000000 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2128855282757376 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1870377245 4.22D-04 3.03D-04 41.3 + 2 -1.1870378364 7.33D-07 5.49D-07 41.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.187037836422 + One-electron energy = -2.432186584774 + Two-electron energy = 0.755709777648 + Nuclear repulsion energy = 0.489438970704 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2268 + 2 -0.0802 + 3 0.0623 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.267518D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685611 1 H s 2 0.685673 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024539D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999823 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.234931D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730390 1 H s 2 -0.730766 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.561494707528 0.000000000000 0.000000000000 + 0.000000000000 54.561494707528 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000107 5.419131 -0.000000 + + 2 2 0 0 -2.003156 -0.649415 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003156 -0.649415 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.496553 -30.069378 54.137866 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.948989 0.000000 0.000000 0.074968 + 2 H 0.000000 0.000000 0.475008 0.000000 0.000000 -0.074930 + 3 H 0.000000 0.000000 -5.423997 0.000000 0.000000 -0.000038 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1870378364219816 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1655232081 4.73D-04 3.43D-04 41.4 + 2 -1.1655233556 9.49D-07 7.27D-07 41.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.165523355629 + One-electron energy = -2.400297748113 + Two-electron energy = 0.754810191245 + Nuclear repulsion energy = 0.479964201240 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2119 + 2 -0.0801 + 3 0.0475 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.118813D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690966 1 H s 2 0.691074 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.008791D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999707 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.753216D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723827 1 H s 2 -0.724441 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.482278174316 0.000000000000 0.000000000000 + 0.000000000000 55.482278174316 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000048 5.382567 -0.000000 + + 2 2 0 0 -1.992500 -0.649343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992500 -0.649343 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.553410 -29.711222 55.051500 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.089241 0.000000 0.000000 0.062551 + 2 H 0.000000 0.000000 0.301512 0.000000 0.000000 -0.062486 + 3 H 0.000000 0.000000 -5.390753 0.000000 0.000000 -0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1655233556291749 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1477029061 5.25D-04 3.83D-04 41.4 + 2 -1.1477030959 1.17D-06 9.19D-07 41.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.147703095912 + One-electron energy = -2.376441372708 + Two-electron energy = 0.755656753162 + Nuclear repulsion energy = 0.473081523634 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1994 + 2 -0.0799 + 3 0.0356 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.993626D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.695026 1 H s 2 0.695208 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989113D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999517 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.557844D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718851 1 H s 2 -0.719853 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.429438410444 0.000000000000 0.000000000000 + 0.000000000000 56.429438410444 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000064 5.339574 -0.000000 + + 2 2 0 0 -1.983276 -0.649229 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983276 -0.649229 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.612633 -29.311442 55.991306 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.226659 0.000000 0.000000 0.051955 + 2 H 0.000000 0.000000 0.126593 0.000000 0.000000 -0.051846 + 3 H 0.000000 0.000000 -5.353253 0.000000 0.000000 -0.000109 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1477030959119296 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1330290121 5.78D-04 4.22D-04 41.5 + 2 -1.1330292521 1.44D-06 1.16D-06 41.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133029252122 + One-electron energy = -2.359784036869 + Two-electron energy = 0.758152454332 + Nuclear repulsion energy = 0.468602330415 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1889 + 2 -0.0796 + 3 0.0259 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.889221D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697955 1 H s 2 0.698262 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964368D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999206 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.594639D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715014 1 H s 2 -0.716646 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.391951857321 0.000000000000 0.000000000000 + 0.000000000000 57.391951857321 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000232 5.288181 -0.000000 + + 2 2 0 0 -1.975615 -0.649052 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975615 -0.649052 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.671099 -28.866778 56.946347 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.360764 0.000000 0.000000 0.043005 + 2 H 0.000000 0.000000 -0.049825 0.000000 0.000000 -0.042823 + 3 H 0.000000 0.000000 -5.310939 0.000000 0.000000 -0.000182 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1330292521220626 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1210372549 6.34D-04 4.62D-04 41.5 + 2 -1.1210375531 1.63D-06 1.32D-06 41.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121037553058 + One-electron energy = -2.349795540143 + Two-electron energy = 0.762304654702 + Nuclear repulsion energy = 0.466453332383 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1804 + 2 -0.0793 + 3 0.0183 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.803654D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699875 1 H s 2 0.700390 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.932540D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998691 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.827546D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711928 1 H s 2 -0.714590 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.353516152587 0.000000000000 0.000000000000 + 0.000000000000 58.353516152587 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000424 5.225391 -0.000000 + + 2 2 0 0 -1.969533 -0.648781 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969533 -0.648781 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.726785 -28.374984 57.900445 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.490682 0.000000 0.000000 0.035536 + 2 H 0.000000 0.000000 -0.227498 0.000000 0.000000 -0.035229 + 3 H 0.000000 0.000000 -5.263184 0.000000 0.000000 -0.000307 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1210375530575682 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1114108269 7.18D-04 5.19D-04 41.5 + 2 -1.1114112312 2.37D-06 2.00D-06 41.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111411231215 + One-electron energy = -2.347129540875 + Two-electron energy = 0.768630451730 + Nuclear repulsion energy = 0.467087857930 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1737 + 2 -0.0789 + 3 0.0124 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.736597D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700800 1 H s 2 0.701678 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.889994D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997800 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.244701D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713604 2 H s 1 0.709195 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.193198554395 0.000000000000 0.000000000000 + 0.000000000000 59.193198554395 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000504 5.140469 -0.000000 + + 2 2 0 0 -1.965042 -0.648360 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965042 -0.648360 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.778796 -27.782337 58.733608 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.611205 0.000000 0.000000 0.029441 + 2 H 0.000000 0.000000 -0.407147 0.000000 0.000000 -0.028907 + 3 H 0.000000 0.000000 -5.204058 0.000000 0.000000 -0.000534 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1114112312149991 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1036315603 8.09D-04 5.80D-04 41.6 + 2 -1.1036321113 3.27D-06 2.88D-06 41.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.103632111333 + One-electron energy = -2.350649962199 + Two-electron energy = 0.776948088877 + Nuclear repulsion energy = 0.470069761989 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1687 + 2 -0.0783 + 3 0.0083 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.686533D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700684 1 H s 2 0.702204 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.832429D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996254 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.305589D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713663 2 H s 1 0.706333 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.025162170411 0.000000000000 0.000000000000 + 0.000000000000 60.025162170411 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000184 5.031975 -0.000000 + + 2 2 0 0 -1.961997 -0.647737 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961997 -0.647737 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.828671 -27.166061 59.559112 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.727030 0.000000 0.000000 0.024452 + 2 H 0.000000 0.000000 -0.587464 0.000000 0.000000 -0.023493 + 3 H 0.000000 0.000000 -5.139565 0.000000 0.000000 -0.000959 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1036321113325354 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0975478254 9.57D-04 6.76D-04 41.6 + 2 -1.0975486762 4.12D-06 3.96D-06 41.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097548676150 + One-electron energy = -2.361778156240 + Two-electron energy = 0.788169491654 + Nuclear repulsion energy = 0.476059988436 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1657 + 2 -0.0775 + 3 0.0062 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.656616D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699104 1 H s 2 0.701851 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.754282D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993376 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.232729D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715054 2 H s 1 0.702607 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.729189113211 0.000000000000 0.000000000000 + 0.000000000000 60.729189113211 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001292 4.877242 0.000000 + + 2 2 0 0 -1.960535 -0.646819 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960535 -0.646819 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878424 -26.496618 60.257673 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.832828 0.000000 0.000000 0.020458 + 2 H 0.000000 0.000000 -0.768758 0.000000 0.000000 -0.018627 + 3 H 0.000000 0.000000 -5.064070 0.000000 0.000000 -0.001831 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0975486761501991 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0930725422 1.17D-03 8.39D-04 41.6 + 2 -1.0930740588 5.52D-06 4.47D-06 41.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093074058778 + One-electron energy = -2.382160664982 + Two-electron energy = 0.803501245026 + Nuclear repulsion energy = 0.485585361178 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1655 + 2 -0.0765 + 3 0.0072 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.654625D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700263 2 H s 1 0.694856 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.652854D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.987408 3 H s 1 -0.179311 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.199882D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718460 2 H s 1 0.696450 1 H s + 3 0.157563 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.267907986258 0.000000000000 0.000000000000 + 0.000000000000 61.267907986258 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.005620 4.633528 0.000000 + + 2 2 0 0 -1.961105 -0.645506 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961105 -0.645506 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.931091 -25.822211 60.792209 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.927002 0.000000 0.000000 0.017255 + 2 H 0.000000 0.000000 -0.951265 0.000000 0.000000 -0.013416 + 3 H 0.000000 0.000000 -4.975737 0.000000 0.000000 -0.003839 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0930740587781105 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0909552358 1.52D-03 1.10D-03 41.7 + 2 -1.0909594248 3.17D-05 2.27D-05 41.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.090959424840 + One-electron energy = -2.418828542325 + Two-electron energy = 0.827336564403 + Nuclear repulsion energy = 0.500532553082 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1716 + 2 -0.0755 + 3 0.0152 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.715816D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695983 2 H s 1 0.682331 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.546806D-02 + MO Center= 0.0D+00, 0.0D+00, -2.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.970454 3 H s 1 -0.263693 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.520991D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.726085 2 H s 1 0.681836 1 H s + 3 0.228828 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.338683146851 0.000000000000 0.000000000000 + 0.000000000000 61.338683146851 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.016631 4.120085 0.000000 + + 2 2 0 0 -1.966167 -0.643754 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966167 -0.643754 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.979006 -25.264323 60.862435 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.994856 0.000000 0.000000 0.014692 + 2 H 0.000000 0.000000 -1.132625 0.000000 0.000000 -0.004567 + 3 H 0.000000 0.000000 -4.862231 0.000000 0.000000 -0.010125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0909594248397707 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2935850060 1.51D-04 1.13D-04 41.7 + 2 -1.2935850176 1.19D-06 1.19D-06 41.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.293585017565 + One-electron energy = -2.568547358881 + Two-electron energy = 0.752182708677 + Nuclear repulsion energy = 0.522779632639 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2983 + 2 -0.0802 + 3 0.1444 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.983314D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655915 2 H s 3 0.655914 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022484D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.443828D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.772523 2 H s 3 -0.772511 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.523455089415 0.000000000000 0.000000000000 + 0.000000000000 60.523455089415 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000018 -6.012044 0.000000 + + 2 2 0 0 -2.043239 -0.649522 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043239 -0.649522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.377221 -36.795892 60.053536 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.012195 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.298205 0.000000 0.000000 0.128894 + 3 H 0.000000 0.000000 -4.713990 0.000000 0.000000 -0.128896 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2935850175646553 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3430078626 1.37D-04 1.04D-04 41.8 + 2 -1.3430078713 4.50D-07 3.72D-07 41.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343007871344 + One-electron energy = -2.664259315955 + Two-electron energy = 0.766699423797 + Nuclear repulsion energy = 0.554552020815 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3317 + 2 -0.0802 + 3 0.1894 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.316704D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641239 2 H s 3 0.641239 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.022151D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.894189D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.798591 2 H s 3 -0.798585 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.664341543075 0.000000000000 0.000000000000 + 0.000000000000 59.664341543075 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.028835 0.000000 + + 2 2 0 0 -2.054059 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054059 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379620 -36.997255 59.201093 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.028915 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.484855 0.000000 0.000000 0.148001 + 3 H 0.000000 0.000000 -4.544060 0.000000 0.000000 -0.148002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3430078713436160 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4007915411 1.21D-04 9.53D-05 41.8 + 2 -1.4007915473 5.67D-07 3.98D-07 41.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.400791547305 + One-electron energy = -2.784694686489 + Two-electron energy = 0.786551756604 + Nuclear repulsion energy = 0.597351382580 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3721 + 2 -0.0802 + 3 0.2504 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.720585D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623490 2 H s 3 0.623490 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.017375D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.504174D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.836949 2 H s 3 -0.836946 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.864193396016 0.000000000000 0.000000000000 + 0.000000000000 58.864193396016 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000009 -6.043665 0.000000 + + 2 2 0 0 -2.060535 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060535 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.410729 -37.175856 58.407157 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.043706 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.676941 0.000000 0.000000 0.163783 + 3 H 0.000000 0.000000 -4.366766 0.000000 0.000000 -0.163784 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4007915473046422 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4635774876 6.19D-05 5.09D-05 41.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.463577487563 + One-electron energy = -2.931437607416 + Two-electron energy = 0.812207166094 + Nuclear repulsion energy = 0.655652953759 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4198 + 2 -0.0801 + 3 0.3319 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.198215D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603150 2 H s 3 0.603150 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.007853D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.319329D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.894012 2 H s 3 -0.894010 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.143124308036 0.000000000000 0.000000000000 + 0.000000000000 58.143124308036 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000006 -6.055864 0.000000 + + 2 2 0 0 -2.059962 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059962 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.471849 -37.323217 57.691687 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.055883 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.870120 0.000000 0.000000 0.169322 + 3 H 0.000000 0.000000 -4.185763 0.000000 0.000000 -0.169322 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4635774875631928 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5282886461 8.65D-05 7.72D-05 41.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.528288646121 + One-electron energy = -3.116561162077 + Two-electron energy = 0.845097734616 + Nuclear repulsion energy = 0.743174781340 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4796 + 2 -0.0799 + 3 0.4475 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.795667D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.579794 2 H s 3 0.579794 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.992999D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.474550D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.987618 2 H s 3 -0.987617 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.574519207307 0.000000000000 0.000000000000 + 0.000000000000 57.574519207307 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 -6.071020 0.000000 + + 2 2 0 0 -2.049950 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049950 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.564578 -37.506901 57.127497 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.071029 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.075981 0.000000 0.000000 0.151446 + 3 H 0.000000 0.000000 -3.995048 0.000000 0.000000 -0.151446 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5282886461212999 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5797385405 3.84D-05 3.64D-05 41.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.579738540524 + One-electron energy = -3.364231838017 + Two-electron energy = 0.887050172603 + Nuclear repulsion energy = 0.897443124889 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5615 + 2 -0.0797 + 3 0.6295 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.615491D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.553429 2 H s 3 0.553429 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.973070D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.294655D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.166381 2 H s 3 -1.166381 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.981384588565 0.000000000000 0.000000000000 + 0.000000000000 56.981384588565 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.079856 0.000000 + + 2 2 0 0 -2.028016 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028016 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.687970 -37.614215 56.538967 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.079860 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.301040 0.000000 0.000000 0.061657 + 3 H 0.000000 0.000000 -3.778820 0.000000 0.000000 -0.061657 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5797385405242284 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 41.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 41.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840873119 1.65D-05 1.47D-05 41.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087311911 + One-electron energy = -3.426906670841 + Two-electron energy = 0.889500752357 + Nuclear repulsion energy = 0.953318606574 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5905 + 2 -0.0796 + 3 0.7014 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.904941D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545790 2 H s 3 0.545790 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961413D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.013534D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.247065 2 H s 3 -1.247065 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.658944714526 0.000000000000 0.000000000000 + 0.000000000000 62.658944714526 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.391052 0.000000 + + 2 2 0 0 -2.019677 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019677 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725995 -41.495082 62.172445 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.391053 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.523178 0.000000 0.000000 -0.000702 + 3 H 0.000000 0.000000 -3.867875 0.000000 0.000000 0.000702 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840873119106507 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877377 3.45D-05 3.42D-05 42.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737664 + One-electron energy = -3.404867404174 + Two-electron energy = 0.878788049204 + Nuclear repulsion energy = 0.941991617306 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902110D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545861 2 H s 3 0.545861 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956632D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006277D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246221 2 H s 3 -1.246221 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.370059549128 0.000000000000 0.000000000000 + 0.000000000000 69.370059549128 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.729322 0.000000 + + 2 2 0 0 -2.019758 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019758 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725642 -45.933298 68.831453 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.729322 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.691686 0.000000 0.000000 0.000018 + 3 H 0.000000 0.000000 -4.037636 0.000000 0.000000 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877376636162 + neb: sum0a,sum0b,sum0,sum0_old= 9.4664188307574774E-003 8.8103741074783640E-003 8.8103741074783640E-003 9.4664188307574774E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.1868779250686355E-002 + + neb: Path Energy # 27 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877341419233 + neb: 3 -1.5840877407828640 + neb: 4 -1.5840785734741885 + neb: 5 -1.5631379212184227 + neb: 6 -1.4944209768301071 + neb: 7 -1.4297455223454776 + neb: 8 -1.3729529100424962 + neb: 9 -1.3233054044902648 + neb: 10 -1.2803823610162088 + neb: 11 -1.2437692343931801 + neb: 12 -1.2128855282757376 + neb: 13 -1.1870378364219816 + neb: 14 -1.1655233556291749 + neb: 15 -1.1477030959119296 + neb: 16 -1.1330292521220626 + neb: 17 -1.1210375530575682 + neb: 18 -1.1114112312149991 + neb: 19 -1.1036321113325354 + neb: 20 -1.0975486761501991 + neb: 21 -1.0930740587781105 + neb: 22 -1.0909594248397707 + neb: 23 -1.2935850175646553 + neb: 24 -1.3430078713436160 + neb: 25 -1.4007915473046422 + neb: 26 -1.4635774875631928 + neb: 27 -1.5282886461212999 + neb: 28 -1.5797385405242284 + neb: 29 -1.5840873119106507 + neb: 30 -1.5840877376636162 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.131645 +H 0.000000 0.000000 1.419351 +H 0.000000 0.000000 -3.550996 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.032847 +H 0.000000 0.000000 1.320619 +H 0.000000 0.000000 -3.353466 + 3 +energy= -1.584079 +H 0.000000 0.000000 1.938917 +H 0.000000 0.000000 1.223678 +H 0.000000 0.000000 -3.162595 + 3 +energy= -1.563138 +H 0.000000 0.000000 1.930960 +H 0.000000 0.000000 1.051763 +H 0.000000 0.000000 -2.982723 + 3 +energy= -1.494421 +H 0.000000 0.000000 2.043673 +H 0.000000 0.000000 0.915600 +H 0.000000 0.000000 -2.959273 + 3 +energy= -1.429746 +H 0.000000 0.000000 2.138702 +H 0.000000 0.000000 0.807489 +H 0.000000 0.000000 -2.946190 + 3 +energy= -1.372953 +H 0.000000 0.000000 2.225063 +H 0.000000 0.000000 0.709960 +H 0.000000 0.000000 -2.935023 + 3 +energy= -1.323305 +H 0.000000 0.000000 2.307513 +H 0.000000 0.000000 0.616492 +H 0.000000 0.000000 -2.924004 + 3 +energy= -1.280382 +H 0.000000 0.000000 2.387722 +H 0.000000 0.000000 0.524696 +H 0.000000 0.000000 -2.912418 + 3 +energy= -1.243769 +H 0.000000 0.000000 2.466241 +H 0.000000 0.000000 0.433586 +H 0.000000 0.000000 -2.899827 + 3 +energy= -1.212886 +H 0.000000 0.000000 2.543270 +H 0.000000 0.000000 0.342608 +H 0.000000 0.000000 -2.885878 + 3 +energy= -1.187038 +H 0.000000 0.000000 2.618891 +H 0.000000 0.000000 0.251363 +H 0.000000 0.000000 -2.870254 + 3 +energy= -1.165523 +H 0.000000 0.000000 2.693109 +H 0.000000 0.000000 0.159553 +H 0.000000 0.000000 -2.852663 + 3 +energy= -1.147703 +H 0.000000 0.000000 2.765828 +H 0.000000 0.000000 0.066990 +H 0.000000 0.000000 -2.832818 + 3 +energy= -1.133029 +H 0.000000 0.000000 2.836793 +H 0.000000 0.000000 -0.026366 +H 0.000000 0.000000 -2.810427 + 3 +energy= -1.121038 +H 0.000000 0.000000 2.905543 +H 0.000000 0.000000 -0.120387 +H 0.000000 0.000000 -2.785156 + 3 +energy= -1.111411 +H 0.000000 0.000000 2.969321 +H 0.000000 0.000000 -0.215453 +H 0.000000 0.000000 -2.753868 + 3 +energy= -1.103632 +H 0.000000 0.000000 3.030612 +H 0.000000 0.000000 -0.310873 +H 0.000000 0.000000 -2.719740 + 3 +energy= -1.097549 +H 0.000000 0.000000 3.086598 +H 0.000000 0.000000 -0.406809 +H 0.000000 0.000000 -2.679789 + 3 +energy= -1.093074 +H 0.000000 0.000000 3.136433 +H 0.000000 0.000000 -0.503388 +H 0.000000 0.000000 -2.633045 + 3 +energy= -1.090959 +H 0.000000 0.000000 3.172340 +H 0.000000 0.000000 -0.599359 +H 0.000000 0.000000 -2.572981 + 3 +energy= -1.293585 +H 0.000000 0.000000 3.181516 +H 0.000000 0.000000 -0.686980 +H 0.000000 0.000000 -2.494535 + 3 +energy= -1.343008 +H 0.000000 0.000000 3.190363 +H 0.000000 0.000000 -0.785751 +H 0.000000 0.000000 -2.404612 + 3 +energy= -1.400792 +H 0.000000 0.000000 3.198190 +H 0.000000 0.000000 -0.887398 +H 0.000000 0.000000 -2.310792 + 3 +energy= -1.463577 +H 0.000000 0.000000 3.204634 +H 0.000000 0.000000 -0.989624 +H 0.000000 0.000000 -2.215010 + 3 +energy= -1.528289 +H 0.000000 0.000000 3.212649 +H 0.000000 0.000000 -1.098562 +H 0.000000 0.000000 -2.114087 + 3 +energy= -1.579739 +H 0.000000 0.000000 3.217322 +H 0.000000 0.000000 -1.217658 +H 0.000000 0.000000 -1.999665 + 3 +energy= -1.584087 +H 0.000000 0.000000 3.381998 +H 0.000000 0.000000 -1.335208 +H 0.000000 0.000000 -2.046790 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.561002 +H 0.000000 0.000000 -1.424378 +H 0.000000 0.000000 -2.136624 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 27 -1.391085 -1.147703 -1.584088 -1.090959 0.02187 0.00562 0.00974 0.03716 42.0 + + + it,converged= 27 F + neb: iteration # 28 + neb: using fixed point + neb: ||,= 0.12456594806056337 0.36050025595434276 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877353 1.79D-05 1.75D-05 42.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735279 + One-electron energy = -3.405868504365 + Two-electron energy = 0.879303917897 + Nuclear repulsion energy = 0.942476851189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901946D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545865 1 H s 2 0.545865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956861D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005855D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246172 1 H s 2 -1.246172 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.013303595229 0.000000000000 0.000000000000 + 0.000000000000 69.013303595229 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.711759 0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725622 -45.697241 68.477467 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.028892 0.000000 0.000000 0.000060 + 2 H 0.000000 0.000000 2.682868 0.000000 0.000000 -0.000060 + 3 H 0.000000 0.000000 -6.711760 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877352789824 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877408 2.49D-05 2.26D-05 42.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740801 + One-electron energy = -3.429534890266 + Two-electron energy = 0.891084081380 + Nuclear repulsion energy = 0.954363068085 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902205D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545858 1 H s 2 0.545858 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962286D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006523D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246250 1 H s 2 -1.246250 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.673784063782 0.000000000000 0.000000000000 + 0.000000000000 61.673784063782 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.339778 0.000000 + + 2 2 0 0 -2.019756 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019756 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725652 -40.842320 61.194934 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842844 0.000000 0.000000 -0.000006 + 2 H 0.000000 0.000000 2.496935 0.000000 0.000000 0.000006 + 3 H 0.000000 0.000000 -6.339779 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877408005380 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840541372 2.26D-05 1.97D-05 42.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584054137204 + One-electron energy = -3.448347422243 + Two-electron energy = 0.902907500558 + Nuclear repulsion energy = 0.961385784481 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5878 + 2 -0.0797 + 3 0.6944 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.877673D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546475 1 H s 2 0.546475 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969520D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.943847D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.238986 1 H s 2 -1.238986 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.930859066528 0.000000000000 0.000000000000 + 0.000000000000 54.930859066528 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.976832 0.000000 + + 2 2 0 0 -2.020462 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020462 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.722553 -36.372101 54.504362 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.666829 0.000000 0.000000 0.006137 + 2 H 0.000000 0.000000 2.310009 0.000000 0.000000 -0.006137 + 3 H 0.000000 0.000000 -5.976838 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840541372037811 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5683776944 7.61D-05 7.44D-05 42.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.568377694362 + One-electron energy = -3.321777588259 + Two-electron energy = 0.893032372446 + Nuclear repulsion energy = 0.860367521451 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5342 + 2 -0.0799 + 3 0.5656 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.342357D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.561417 1 H s 2 0.561417 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994060D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999999 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.655759D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.099430 1 H s 2 -1.099434 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.645029566287 0.000000000000 0.000000000000 + 0.000000000000 48.645029566287 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000012 5.595566 0.000000 + + 2 2 0 0 -2.035789 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035789 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.649036 -31.960167 48.267338 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.604427 0.000000 0.000000 0.103115 + 2 H 0.000000 0.000000 1.991169 0.000000 0.000000 -0.103116 + 3 H 0.000000 0.000000 -5.595596 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5683776943617544 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4985765777 1.36D-04 1.20D-04 42.4 + 2 -1.4985765842 1.12D-06 9.82D-07 42.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.498576584233 + One-electron energy = -3.067436025339 + Two-electron energy = 0.849959635503 + Nuclear repulsion energy = 0.718899805602 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4500 + 2 -0.0802 + 3 0.3885 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.499942D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590986 1 H s 2 0.590986 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023082D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.884929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.937877 1 H s 2 -0.937886 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.789628197009 0.000000000000 0.000000000000 + 0.000000000000 48.789628197009 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.549219 -0.000000 + + 2 2 0 0 -2.055923 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055923 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.517625 -31.444167 48.410814 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.827904 0.000000 0.000000 0.164081 + 2 H 0.000000 0.000000 1.721398 0.000000 0.000000 -0.164081 + 3 H 0.000000 0.000000 -5.549302 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4985765842332845 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4322010081 1.90D-04 1.57D-04 42.5 + 2 -1.4322010228 1.19D-06 9.18D-07 42.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.432201022829 + One-electron energy = -2.899749164771 + Two-electron energy = 0.820793871912 + Nuclear repulsion energy = 0.646754270031 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3952 + 2 -0.0804 + 3 0.2887 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.952327D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613489 1 H s 2 0.613490 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.040421D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.887204D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862875 1 H s 2 -0.862893 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.309290541392 0.000000000000 0.000000000000 + 0.000000000000 49.309290541392 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000047 5.525455 0.000000 + + 2 2 0 0 -2.061269 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061269 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437894 -31.181900 48.926441 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.013334 0.000000 0.000000 0.168440 + 2 H 0.000000 0.000000 1.512294 0.000000 0.000000 -0.168440 + 3 H 0.000000 0.000000 -5.525628 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4322010228292057 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3746357352 2.41D-04 1.89D-04 42.5 + 2 -1.3746357614 1.29D-06 1.01D-06 42.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.374635761367 + One-electron energy = -2.774840660282 + Two-electron energy = 0.800019537015 + Nuclear repulsion energy = 0.600185361901 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3535 + 2 -0.0805 + 3 0.2215 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.535087D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631607 1 H s 2 0.631608 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050198D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999986 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.215199D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818302 1 H s 2 -0.818335 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.928194269796 0.000000000000 0.000000000000 + 0.000000000000 49.928194269796 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000070 5.505567 0.000000 + + 2 2 0 0 -2.058433 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058433 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393265 -30.964133 49.540540 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.179168 0.000000 0.000000 0.157648 + 2 H 0.000000 0.000000 1.326727 0.000000 0.000000 -0.157647 + 3 H 0.000000 0.000000 -5.505896 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3746357613665117 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3246595804 2.90D-04 2.20D-04 42.5 + 2 -1.3246596220 2.98D-06 2.96D-06 42.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324659621952 + One-electron energy = -2.675765624712 + Two-electron energy = 0.784754032452 + Nuclear repulsion energy = 0.566351970308 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3192 + 2 -0.0805 + 3 0.1721 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.192245D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646725 1 H s 2 0.646729 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054251D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.720844D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788277 1 H s 2 -0.788334 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.622117113773 0.000000000000 0.000000000000 + 0.000000000000 50.622117113773 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000100 5.485983 0.000000 + + 2 2 0 0 -2.050631 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050631 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375642 -30.751706 50.229075 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.336279 0.000000 0.000000 0.141435 + 2 H 0.000000 0.000000 1.150302 0.000000 0.000000 -0.141432 + 3 H 0.000000 0.000000 -5.486581 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3246596219519438 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2815541235 3.43D-04 2.53D-04 42.6 + 2 -1.2815541858 1.05D-06 1.04D-06 42.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281554185805 + One-electron energy = -2.595610918690 + Two-electron energy = 0.773609021780 + Nuclear repulsion energy = 0.540447711104 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2903 + 2 -0.0805 + 3 0.1343 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.903101D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659398 1 H s 2 0.659408 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053391D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999958 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.342594D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766847 1 H s 2 -0.766941 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.383573033945 0.000000000000 0.000000000000 + 0.000000000000 51.383573033945 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000122 5.465243 0.000000 + + 2 2 0 0 -2.039885 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039885 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380779 -30.529481 50.984618 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.488706 0.000000 0.000000 0.123591 + 2 H 0.000000 0.000000 0.977595 0.000000 0.000000 -0.123585 + 3 H 0.000000 0.000000 -5.466301 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2815541858048993 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2448024227 3.99D-04 2.87D-04 42.6 + 2 -1.2448025127 7.33D-07 4.36D-07 42.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244802512667 + One-electron energy = -2.530717115472 + Two-electron energy = 0.765744140447 + Nuclear repulsion energy = 0.520170462359 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2658 + 2 -0.0805 + 3 0.1048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.657770D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669915 1 H s 2 0.669936 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048192D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999930 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.047623D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751120 1 H s 2 -0.751275 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.204759152524 0.000000000000 0.000000000000 + 0.000000000000 52.204759152524 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000142 5.442404 -0.000000 + + 2 2 0 0 -2.027735 -0.649483 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027735 -0.649483 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405096 -30.288738 51.799429 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.637819 0.000000 0.000000 0.106032 + 2 H 0.000000 0.000000 0.806420 0.000000 0.000000 -0.106019 + 3 H 0.000000 0.000000 -5.444240 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2448025126666966 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2137965014 4.58D-04 3.24D-04 42.6 + 2 -1.2137966270 6.25D-07 4.62D-07 42.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.213796626961 + One-electron energy = -2.478559772730 + Two-electron energy = 0.760566837739 + Nuclear repulsion energy = 0.504196308030 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2450 + 2 -0.0804 + 3 0.0815 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.449590D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678506 1 H s 2 0.678544 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039100D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999883 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.148193D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739411 1 H s 2 -0.739664 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.077550468265 0.000000000000 0.000000000000 + 0.000000000000 53.077550468265 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000149 5.416613 -0.000000 + + 2 2 0 0 -2.015349 -0.649453 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015349 -0.649453 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.444552 -30.022772 52.665443 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.784117 0.000000 0.000000 0.089811 + 2 H 0.000000 0.000000 0.635629 0.000000 0.000000 -0.089788 + 3 H 0.000000 0.000000 -5.419746 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2137966269612668 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1878368509 5.20D-04 3.73D-04 42.7 + 2 -1.1878370207 9.11D-07 6.89D-07 42.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.187837020708 + One-electron energy = -2.437173137317 + Two-electron energy = 0.757644787388 + Nuclear repulsion energy = 0.491691329221 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2273 + 2 -0.0803 + 3 0.0629 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.273135D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685389 1 H s 2 0.685457 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026407D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999807 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.293255D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730624 1 H s 2 -0.731036 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.994064194733 0.000000000000 0.000000000000 + 0.000000000000 53.994064194733 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000132 5.386936 -0.000000 + + 2 2 0 0 -2.003551 -0.649405 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003551 -0.649405 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494803 -29.725688 53.574841 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.927795 0.000000 0.000000 0.075419 + 2 H 0.000000 0.000000 0.464421 0.000000 0.000000 -0.075379 + 3 H 0.000000 0.000000 -5.392216 0.000000 0.000000 -0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1878370207080664 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1662205508 5.82D-04 4.22D-04 42.7 + 2 -1.1662207745 1.18D-06 9.18D-07 42.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166220774472 + One-electron energy = -2.405010361529 + Two-electron energy = 0.756671245517 + Nuclear repulsion energy = 0.482118341541 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2124 + 2 -0.0801 + 3 0.0480 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.123892D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690775 1 H s 2 0.690891 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010113D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999684 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.803976D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723998 1 H s 2 -0.724665 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.946334090872 0.000000000000 0.000000000000 + 0.000000000000 54.946334090872 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000077 5.352251 -0.000000 + + 2 2 0 0 -1.992873 -0.649328 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992873 -0.649328 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551498 -29.392185 54.519717 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.068860 0.000000 0.000000 0.062956 + 2 H 0.000000 0.000000 0.292203 0.000000 0.000000 -0.062888 + 3 H 0.000000 0.000000 -5.361063 0.000000 0.000000 -0.000068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1662207744719548 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1483112584 6.46D-04 4.71D-04 42.8 + 2 -1.1483115463 1.47D-06 1.17D-06 42.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148311546291 + One-electron energy = -2.380903884769 + Two-electron energy = 0.757449116901 + Nuclear repulsion energy = 0.475143221578 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1998 + 2 -0.0799 + 3 0.0360 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.998270D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694857 1 H s 2 0.695052 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989755D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999483 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.603105D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718965 1 H s 2 -0.720044 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.924844779400 0.000000000000 0.000000000000 + 0.000000000000 55.924844779400 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000030 5.311073 -0.000000 + + 2 2 0 0 -1.983621 -0.649209 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983621 -0.649209 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610709 -29.017446 55.490631 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.207078 0.000000 0.000000 0.052316 + 2 H 0.000000 0.000000 0.118606 0.000000 0.000000 -0.052201 + 3 H 0.000000 0.000000 -5.325684 0.000000 0.000000 -0.000114 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1483115462908415 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1335642572 7.12D-04 5.19D-04 42.8 + 2 -1.1335646222 1.82D-06 1.50D-06 42.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133564622195 + One-electron energy = -2.364032922520 + Two-electron energy = 0.759885864997 + Nuclear repulsion energy = 0.470582435328 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1894 + 2 -0.0796 + 3 0.0264 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.893563D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697799 1 H s 2 0.698124 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964199D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999156 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.636485D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715077 1 H s 2 -0.716820 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.916342708475 0.000000000000 0.000000000000 + 0.000000000000 56.916342708475 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000188 5.261289 -0.000000 + + 2 2 0 0 -1.975931 -0.649024 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975931 -0.649024 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.669290 -28.597147 56.474430 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.341872 0.000000 0.000000 0.043328 + 2 H 0.000000 0.000000 -0.056454 0.000000 0.000000 -0.043136 + 3 H 0.000000 0.000000 -5.285418 0.000000 0.000000 -0.000191 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1335646221947144 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1215149783 7.83D-04 5.70D-04 42.8 + 2 -1.1215154352 2.11D-06 1.76D-06 42.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121515435216 + One-electron energy = -2.353880637161 + Two-electron energy = 0.763995967268 + Nuclear repulsion energy = 0.468369234677 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1808 + 2 -0.0793 + 3 0.0187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.807843D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699720 1 H s 2 0.700263 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931431D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998617 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.868042D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711940 1 H s 2 -0.714761 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.902021276016 0.000000000000 0.000000000000 + 0.000000000000 57.902021276016 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000360 5.199706 -0.000000 + + 2 2 0 0 -1.969825 -0.648743 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969825 -0.648743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725206 -28.127784 57.452456 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.472276 0.000000 0.000000 0.035824 + 2 H 0.000000 0.000000 -0.232766 0.000000 0.000000 -0.035502 + 3 H 0.000000 0.000000 -5.239510 0.000000 0.000000 -0.000322 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1215154352158416 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1118475177 8.87D-04 6.42D-04 42.9 + 2 -1.1118481384 3.08D-06 2.68D-06 42.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111848138445 + One-electron energy = -2.351172672374 + Two-electron energy = 0.770333240739 + Nuclear repulsion energy = 0.468991293189 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1741 + 2 -0.0789 + 3 0.0129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.740845D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700628 1 H s 2 0.701550 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.887748D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997685 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.286538D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713792 2 H s 1 0.709146 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.754511086470 0.000000000000 0.000000000000 + 0.000000000000 58.754511086470 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000399 5.114978 -0.000000 + + 2 2 0 0 -1.965321 -0.648309 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965321 -0.648309 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.777560 -27.551957 58.298327 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.592848 0.000000 0.000000 0.029700 + 2 H 0.000000 0.000000 -0.411219 0.000000 0.000000 -0.029139 + 3 H 0.000000 0.000000 -5.181629 0.000000 0.000000 -0.000560 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1118481384453767 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1040398502 1.00D-03 7.17D-04 42.9 + 2 -1.1040406980 4.34D-06 3.94D-06 42.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104040697981 + One-electron energy = -2.354677221116 + Two-electron energy = 0.778672262242 + Nuclear repulsion energy = 0.471964260894 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1691 + 2 -0.0783 + 3 0.0088 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.691054D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700472 1 H s 2 0.702063 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.828968D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996074 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.764172D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713887 2 H s 1 0.706205 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.596622739295 0.000000000000 0.000000000000 + 0.000000000000 59.596622739295 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 5.006082 -0.000000 + + 2 2 0 0 -1.962276 -0.647671 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962276 -0.647671 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827872 -26.952908 59.133900 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.708588 0.000000 0.000000 0.024684 + 2 H 0.000000 0.000000 -0.590235 0.000000 0.000000 -0.023678 + 3 H 0.000000 0.000000 -5.118354 0.000000 0.000000 -0.001007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1040406979811266 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 42.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 42.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0979626849 1.18D-03 8.38D-04 43.0 + 2 -1.0979639946 5.97D-06 5.82D-06 43.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097963994612 + One-electron energy = -2.366014190119 + Two-electron energy = 0.790014017749 + Nuclear repulsion energy = 0.478036177758 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0775 + 3 0.0068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661986D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698797 1 H s 2 0.701674 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.749568D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993063 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.798005D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715354 2 H s 1 0.702348 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.288693539457 0.000000000000 0.000000000000 + 0.000000000000 60.288693539457 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001634 4.848579 0.000000 + + 2 2 0 0 -1.960850 -0.646732 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960850 -0.646732 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878074 -26.293060 59.820597 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.813283 0.000000 0.000000 0.020675 + 2 H 0.000000 0.000000 -0.770147 0.000000 0.000000 -0.018750 + 3 H 0.000000 0.000000 -5.043135 0.000000 0.000000 -0.001925 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0979639946120714 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0935356521 1.44D-03 1.02D-03 43.0 + 2 -1.0935379659 9.08D-06 8.22D-06 43.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093537965858 + One-electron energy = -2.386810679629 + Two-electron energy = 0.805569465157 + Nuclear repulsion energy = 0.487703248614 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0765 + 3 0.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661822D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700010 2 H s 1 0.694327 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.647604D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.986792 3 H s 1 -0.183337 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.985674D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718899 2 H s 1 0.695929 1 H s + 3 0.161146 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.797525045096 0.000000000000 0.000000000000 + 0.000000000000 60.797525045096 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006262 4.598110 0.000000 + + 2 2 0 0 -1.961521 -0.645399 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961521 -0.645399 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930980 -25.627463 60.325478 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.905406 0.000000 0.000000 0.017463 + 2 H 0.000000 0.000000 -0.950860 0.000000 0.000000 -0.013412 + 3 H 0.000000 0.000000 -4.954546 0.000000 0.000000 -0.004051 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0935379658580688 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0916126897 1.83D-03 1.33D-03 43.0 + 2 -1.0916190989 5.15D-05 3.69D-05 43.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091619098863 + One-electron energy = -2.424641340953 + Two-electron energy = 0.830065800462 + Nuclear repulsion energy = 0.502956441629 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0755 + 3 0.0167 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.729152D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695496 2 H s 1 0.680858 1 H s + 3 0.151511 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.545817D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.968513 3 H s 1 -0.271278 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.667963D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.726865 2 H s 1 0.680332 1 H s + 3 0.235161 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.777872457826 0.000000000000 0.000000000000 + 0.000000000000 60.777872457826 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.017789 4.056903 0.000000 + + 2 2 0 0 -1.967003 -0.643650 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.967003 -0.643650 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.976338 -25.084857 60.305978 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.967816 0.000000 0.000000 0.014911 + 2 H 0.000000 0.000000 -1.128681 0.000000 0.000000 -0.004054 + 3 H 0.000000 0.000000 -4.839135 0.000000 0.000000 -0.010857 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0916190988626120 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2952561493 9.53D-05 7.11D-05 43.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.295256149322 + One-electron energy = -2.573921312022 + Two-electron energy = 0.753744297389 + Nuclear repulsion energy = 0.524920865311 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2995 + 2 -0.0802 + 3 0.1458 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.994500D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655426 2 H s 3 0.655425 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023854D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.458198D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.773325 2 H s 3 -0.773312 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.998454440468 0.000000000000 0.000000000000 + 0.000000000000 59.998454440468 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000019 -5.985545 0.000000 + + 2 2 0 0 -2.043686 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043686 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376857 -36.477998 59.532612 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.985699 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.291421 0.000000 0.000000 0.129611 + 3 H 0.000000 0.000000 -4.694278 0.000000 0.000000 -0.129613 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2952561493216113 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3437831674 8.51D-05 6.44D-05 43.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343783167441 + One-electron energy = -2.667888462097 + Two-electron energy = 0.767978660684 + Nuclear repulsion energy = 0.556126633972 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3322 + 2 -0.0802 + 3 0.1902 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.321997D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641006 2 H s 3 0.641005 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023366D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999997 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.901722D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799043 2 H s 3 -0.799037 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.178406347434 0.000000000000 0.000000000000 + 0.000000000000 59.178406347434 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000013 -6.003004 0.000000 + + 2 2 0 0 -2.054190 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054190 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379854 -36.686481 58.718931 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.003086 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.474557 0.000000 0.000000 0.148264 + 3 H 0.000000 0.000000 -4.528529 0.000000 0.000000 -0.148265 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3437831674405727 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4012743661 7.00D-05 5.48D-05 43.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.401274366098 + One-electron energy = -2.787772447045 + Two-electron energy = 0.787737011320 + Nuclear repulsion energy = 0.598761069626 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3724 + 2 -0.0802 + 3 0.2510 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.724065D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623339 2 H s 3 0.623338 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018496D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.509749D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837316 2 H s 3 -0.837313 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.384720728096 0.000000000000 0.000000000000 + 0.000000000000 58.384720728096 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000010 -6.017807 0.000000 + + 2 2 0 0 -2.060561 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060561 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.411096 -36.863972 57.931407 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017849 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.665485 0.000000 0.000000 0.163879 + 3 H 0.000000 0.000000 -4.352363 0.000000 0.000000 -0.163879 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4012743660982356 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4648736148 1.17D-04 9.65D-05 43.2 + 2 -1.4648736199 7.91D-07 6.55D-07 43.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.464873619912 + One-electron energy = -2.936828787707 + Two-electron energy = 0.813841198483 + Nuclear repulsion energy = 0.658113969312 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4209 + 2 -0.0801 + 3 0.3339 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.208787D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602713 2 H s 3 0.602713 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008735D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.338504D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.895440 2 H s 3 -0.895438 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.623709557426 0.000000000000 0.000000000000 + 0.000000000000 57.623709557426 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.028405 0.000000 + + 2 2 0 0 -2.059863 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059863 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.473387 -36.991423 57.176305 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.028427 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.860220 0.000000 0.000000 0.169259 + 3 H 0.000000 0.000000 -4.168207 0.000000 0.000000 -0.169260 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4648736199123533 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5304223572 1.30D-04 1.16D-04 43.2 + 2 -1.5304223626 1.12D-06 1.00D-06 43.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530422362621 + One-electron energy = -3.126052476748 + Two-electron energy = 0.847498934751 + Nuclear repulsion energy = 0.748131179377 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4819 + 2 -0.0799 + 3 0.4523 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.819092D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578942 2 H s 3 0.578942 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993392D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.522721D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.991863 2 H s 3 -0.991862 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.000557313731 0.000000000000 0.000000000000 + 0.000000000000 57.000557313731 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.041161 0.000000 + + 2 2 0 0 -2.049411 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049411 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.568299 -37.145264 56.557991 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.041172 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.068129 0.000000 0.000000 0.150094 + 3 H 0.000000 0.000000 -3.973043 0.000000 0.000000 -0.150094 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5304223626208961 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5810324921 4.48D-05 4.25D-05 43.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581032492111 + One-electron energy = -3.378967240679 + Two-electron energy = 0.889662443709 + Nuclear repulsion energy = 0.908272304860 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5663 + 2 -0.0797 + 3 0.6410 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.663086D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.552116 2 H s 3 0.552116 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.972239D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.409772D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.178915 2 H s 3 -1.178914 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.761754206957 0.000000000000 0.000000000000 + 0.000000000000 56.761754206957 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.069715 0.000000 + + 2 2 0 0 -2.026646 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026646 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.694456 -37.491007 56.321042 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.069719 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.307260 0.000000 0.000000 0.052850 + 3 H 0.000000 0.000000 -3.762460 0.000000 0.000000 -0.052850 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5810324921105980 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876519 2.04D-05 1.83D-05 43.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087651919 + One-electron energy = -3.426127710733 + Two-electron energy = 0.889261748803 + Nuclear repulsion energy = 0.952778310010 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903439D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545827 2 H s 3 0.545827 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961357D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009684D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246617 2 H s 3 -1.246617 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.761091286109 0.000000000000 0.000000000000 + 0.000000000000 62.761091286109 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.396289 0.000000 + + 2 2 0 0 -2.019720 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019720 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725807 -41.562054 62.273799 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.396291 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.525464 0.000000 0.000000 -0.000320 + 3 H 0.000000 0.000000 -3.870826 0.000000 0.000000 0.000320 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840876519190834 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877378 3.53D-05 3.52D-05 43.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737847 + One-electron energy = -3.404568896438 + Two-electron energy = 0.878634533511 + Nuclear repulsion energy = 0.941846625079 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902156D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545859 2 H s 3 0.545859 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956564D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006395D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246235 2 H s 3 -1.246235 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.476681430207 0.000000000000 0.000000000000 + 0.000000000000 69.476681430207 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.734561 0.000000 + + 2 2 0 0 -2.019757 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019757 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725648 -46.003845 68.937247 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.734562 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.694316 0.000000 0.000000 0.000006 + 3 H 0.000000 0.000000 -4.040246 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877378466363 + neb: sum0a,sum0b,sum0,sum0_old= 8.8103741074783640E-003 8.2668695566178729E-003 8.2668695566178729E-003 8.8103741074783640E-003 1 T 5.0000000000000010E-002 + neb: imax,Gmax= 39 2.1414344071555156E-002 + + neb: Path Energy # 28 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877352789824 + neb: 3 -1.5840877408005380 + neb: 4 -1.5840541372037811 + neb: 5 -1.5683776943617544 + neb: 6 -1.4985765842332845 + neb: 7 -1.4322010228292057 + neb: 8 -1.3746357613665117 + neb: 9 -1.3246596219519438 + neb: 10 -1.2815541858048993 + neb: 11 -1.2448025126666966 + neb: 12 -1.2137966269612668 + neb: 13 -1.1878370207080664 + neb: 14 -1.1662207744719548 + neb: 15 -1.1483115462908415 + neb: 16 -1.1335646221947144 + neb: 17 -1.1215154352158416 + neb: 18 -1.1118481384453767 + neb: 19 -1.1040406979811266 + neb: 20 -1.0979639946120714 + neb: 21 -1.0935379658580688 + neb: 22 -1.0916190988626120 + neb: 23 -1.2952561493216113 + neb: 24 -1.3437831674405727 + neb: 25 -1.4012743660982356 + neb: 26 -1.4648736199123533 + neb: 27 -1.5304223626208961 + neb: 28 -1.5810324921105980 + neb: 29 -1.5840876519190834 + neb: 30 -1.5840877378466363 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.131997 +H 0.000000 0.000000 1.419712 +H 0.000000 0.000000 -3.551709 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033545 +H 0.000000 0.000000 1.321321 +H 0.000000 0.000000 -3.354865 + 3 +energy= -1.584054 +H 0.000000 0.000000 1.940401 +H 0.000000 0.000000 1.222404 +H 0.000000 0.000000 -3.162805 + 3 +energy= -1.568378 +H 0.000000 0.000000 1.907380 +H 0.000000 0.000000 1.053681 +H 0.000000 0.000000 -2.961061 + 3 +energy= -1.498577 +H 0.000000 0.000000 2.025639 +H 0.000000 0.000000 0.910924 +H 0.000000 0.000000 -2.936563 + 3 +energy= -1.432201 +H 0.000000 0.000000 2.123764 +H 0.000000 0.000000 0.800271 +H 0.000000 0.000000 -2.924035 + 3 +energy= -1.374636 +H 0.000000 0.000000 2.211520 +H 0.000000 0.000000 0.702074 +H 0.000000 0.000000 -2.913593 + 3 +energy= -1.324660 +H 0.000000 0.000000 2.294659 +H 0.000000 0.000000 0.608713 +H 0.000000 0.000000 -2.903372 + 3 +energy= -1.281554 +H 0.000000 0.000000 2.375320 +H 0.000000 0.000000 0.517321 +H 0.000000 0.000000 -2.892641 + 3 +energy= -1.244803 +H 0.000000 0.000000 2.454227 +H 0.000000 0.000000 0.426739 +H 0.000000 0.000000 -2.880966 + 3 +energy= -1.213797 +H 0.000000 0.000000 2.531645 +H 0.000000 0.000000 0.336360 +H 0.000000 0.000000 -2.868005 + 3 +energy= -1.187837 +H 0.000000 0.000000 2.607676 +H 0.000000 0.000000 0.245761 +H 0.000000 0.000000 -2.853437 + 3 +energy= -1.166221 +H 0.000000 0.000000 2.682324 +H 0.000000 0.000000 0.154627 +H 0.000000 0.000000 -2.836951 + 3 +energy= -1.148312 +H 0.000000 0.000000 2.755466 +H 0.000000 0.000000 0.062763 +H 0.000000 0.000000 -2.818229 + 3 +energy= -1.133565 +H 0.000000 0.000000 2.826796 +H 0.000000 0.000000 -0.029874 +H 0.000000 0.000000 -2.796922 + 3 +energy= -1.121515 +H 0.000000 0.000000 2.895803 +H 0.000000 0.000000 -0.123174 +H 0.000000 0.000000 -2.772628 + 3 +energy= -1.111848 +H 0.000000 0.000000 2.959606 +H 0.000000 0.000000 -0.217608 +H 0.000000 0.000000 -2.741999 + 3 +energy= -1.104041 +H 0.000000 0.000000 3.020854 +H 0.000000 0.000000 -0.312339 +H 0.000000 0.000000 -2.708515 + 3 +energy= -1.097964 +H 0.000000 0.000000 3.076255 +H 0.000000 0.000000 -0.407544 +H 0.000000 0.000000 -2.668711 + 3 +energy= -1.093538 +H 0.000000 0.000000 3.125005 +H 0.000000 0.000000 -0.503173 +H 0.000000 0.000000 -2.621832 + 3 +energy= -1.091619 +H 0.000000 0.000000 3.158031 +H 0.000000 0.000000 -0.597272 +H 0.000000 0.000000 -2.560759 + 3 +energy= -1.295256 +H 0.000000 0.000000 3.167494 +H 0.000000 0.000000 -0.683390 +H 0.000000 0.000000 -2.484104 + 3 +energy= -1.343783 +H 0.000000 0.000000 3.176695 +H 0.000000 0.000000 -0.780302 +H 0.000000 0.000000 -2.396393 + 3 +energy= -1.401274 +H 0.000000 0.000000 3.184507 +H 0.000000 0.000000 -0.881337 +H 0.000000 0.000000 -2.303170 + 3 +energy= -1.464874 +H 0.000000 0.000000 3.190105 +H 0.000000 0.000000 -0.984386 +H 0.000000 0.000000 -2.205719 + 3 +energy= -1.530422 +H 0.000000 0.000000 3.196849 +H 0.000000 0.000000 -1.094406 +H 0.000000 0.000000 -2.102443 + 3 +energy= -1.581032 +H 0.000000 0.000000 3.211956 +H 0.000000 0.000000 -1.220949 +H 0.000000 0.000000 -1.991007 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.384770 +H 0.000000 0.000000 -1.336418 +H 0.000000 0.000000 -2.048352 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.563775 +H 0.000000 0.000000 -1.425770 +H 0.000000 0.000000 -2.138005 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 28 -1.394079 -1.148312 -1.584088 -1.091619 0.02141 0.00544 0.01156 0.04456 43.3 + + + it,converged= 28 F + neb: iteration # 29 + neb: using fixed point + neb: ||,= 0.14799481312987381 0.41204162156175422 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877360 1.72D-05 1.68D-05 43.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735984 + One-electron energy = -3.405779368726 + Two-electron energy = 0.879256592470 + Nuclear repulsion energy = 0.942435040271 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901974D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545864 1 H s 2 0.545864 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956840D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005929D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246181 1 H s 2 -1.246181 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.046315379212 0.000000000000 0.000000000000 + 0.000000000000 69.046315379212 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.713387 0.000000 + + 2 2 0 0 -2.019762 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019762 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725625 -45.719090 68.510223 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.029699 0.000000 0.000000 0.000053 + 2 H 0.000000 0.000000 2.683688 0.000000 0.000000 -0.000053 + 3 H 0.000000 0.000000 -6.713387 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877359843772 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877409 2.26D-05 2.05D-05 43.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740871 + One-electron energy = -3.429344944405 + Two-electron energy = 0.890992381796 + Nuclear repulsion energy = 0.954264821737 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902174D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545859 1 H s 2 0.545859 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962242D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006445D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246241 1 H s 2 -1.246241 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.725511134835 0.000000000000 0.000000000000 + 0.000000000000 61.725511134835 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.342475 0.000000 + + 2 2 0 0 -2.019757 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019757 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725648 -40.876524 61.246259 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.844199 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 2.498277 0.000000 0.000000 -0.000002 + 3 H 0.000000 0.000000 -6.342476 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877408710483 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840425399 2.29D-05 1.76D-05 43.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584042539878 + One-electron energy = -3.447378970581 + Two-electron energy = 0.902815074110 + Nuclear repulsion energy = 0.960521356593 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5874 + 2 -0.0797 + 3 0.6934 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.873749D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546574 1 H s 2 0.546574 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969651D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.933850D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.237832 1 H s 2 -1.237832 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.894035784394 0.000000000000 0.000000000000 + 0.000000000000 54.894035784394 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.974661 0.000000 + + 2 2 0 0 -2.020575 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020575 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.722056 -36.346157 54.467825 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.666619 0.000000 0.000000 0.007104 + 2 H 0.000000 0.000000 2.308048 0.000000 0.000000 -0.007104 + 3 H 0.000000 0.000000 -5.974667 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840425398777627 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5740717271 1.65D-04 1.63D-04 43.7 + 2 -1.5740717345 8.24D-07 8.12D-07 43.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.574071734470 + One-electron energy = -3.361113712647 + Two-electron energy = 0.900922412241 + Nuclear repulsion energy = 0.886119565935 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5460 + 2 -0.0799 + 3 0.5927 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.460234D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.557873 1 H s 2 0.557873 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.992151D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.927145D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.127324 1 H s 2 -1.127328 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.756293729992 0.000000000000 0.000000000000 + 0.000000000000 47.756293729992 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.548468 0.000000 + + 2 2 0 0 -2.032461 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.032461 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.666157 -31.435337 47.385502 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.551007 0.000000 0.000000 0.086988 + 2 H 0.000000 0.000000 1.997495 0.000000 0.000000 -0.086988 + 3 H 0.000000 0.000000 -5.548501 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5740717344703037 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5036853085 1.65D-04 1.47D-04 43.8 + 2 -1.5036853180 1.38D-06 1.22D-06 43.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.503685318034 + One-electron energy = -3.086809134158 + Two-electron energy = 0.854884230653 + Nuclear repulsion energy = 0.728239585471 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4548 + 2 -0.0802 + 3 0.3977 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.547510D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.589133 1 H s 2 0.589133 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.024201D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.977486D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.945408 1 H s 2 -0.945419 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 47.884170762863 0.000000000000 0.000000000000 + 0.000000000000 47.884170762863 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000032 5.498943 -0.000000 + + 2 2 0 0 -2.055080 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055080 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.525093 -30.888800 47.512386 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.787133 0.000000 0.000000 0.162574 + 2 H 0.000000 0.000000 1.711903 0.000000 0.000000 -0.162574 + 3 H 0.000000 0.000000 -5.499036 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.5036853180336394 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4352030726 2.35D-04 1.94D-04 43.8 + 2 -1.4352030949 1.49D-06 1.17D-06 43.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.435203094917 + One-electron energy = -2.911368609017 + Two-electron energy = 0.824310707290 + Nuclear repulsion energy = 0.651854806811 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3975 + 2 -0.0804 + 3 0.2926 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.975138D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.612517 1 H s 2 0.612517 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.042950D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999991 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.926216D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.865598 1 H s 2 -0.865619 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.448366680803 0.000000000000 0.000000000000 + 0.000000000000 48.448366680803 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000054 5.476358 0.000000 + + 2 2 0 0 -2.061234 -0.649520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061234 -0.649520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.440835 -30.641973 48.072202 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.979893 0.000000 0.000000 0.168704 + 2 H 0.000000 0.000000 1.496662 0.000000 0.000000 -0.168704 + 3 H 0.000000 0.000000 -5.476555 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4352030949172505 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3766402593 2.98D-04 2.35D-04 43.8 + 2 -1.3766402995 1.35D-06 8.86D-07 43.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.376640299454 + One-electron energy = -2.783622437155 + Two-electron energy = 0.802991940253 + Nuclear repulsion energy = 0.603990197447 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3549 + 2 -0.0805 + 3 0.2237 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.549132D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630988 1 H s 2 0.630990 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053293D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999984 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.236591D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.819647 1 H s 2 -0.819685 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.104363374052 0.000000000000 0.000000000000 + 0.000000000000 49.104363374052 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000081 5.458014 0.000000 + + 2 2 0 0 -2.058645 -0.649516 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058645 -0.649516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.394394 -30.443231 48.723105 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.149069 0.000000 0.000000 0.158181 + 2 H 0.000000 0.000000 1.309321 0.000000 0.000000 -0.158180 + 3 H 0.000000 0.000000 -5.458389 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3766402994543232 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3262433118 3.60D-04 2.74D-04 43.9 + 2 -1.3262433758 7.99D-07 6.51D-07 43.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.326243375754 + One-electron energy = -2.683413103935 + Two-electron energy = 0.787491427927 + Nuclear repulsion energy = 0.569678300254 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3203 + 2 -0.0806 + 3 0.1736 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.202971D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646250 1 H s 2 0.646255 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.057531D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999972 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.735589D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.789131 1 H s 2 -0.789195 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.829921596776 0.000000000000 0.000000000000 + 0.000000000000 49.829921596776 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000111 5.440113 0.000000 + + 2 2 0 0 -2.050958 -0.649509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050958 -0.649509 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375800 -30.251327 49.443030 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.307798 0.000000 0.000000 0.142027 + 2 H 0.000000 0.000000 1.132994 0.000000 0.000000 -0.142024 + 3 H 0.000000 0.000000 -5.440793 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3262433757541119 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 43.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 43.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2829151587 4.25D-04 3.14D-04 43.9 + 2 -1.2829152545 4.02D-06 4.01D-06 43.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.282915254455 + One-electron energy = -2.602660299602 + Two-electron energy = 0.776208936427 + Nuclear repulsion energy = 0.543536108720 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2912 + 2 -0.0806 + 3 0.1354 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.912228D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.658999 1 H s 2 0.659009 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.056675D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999953 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.354078D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767463 1 H s 2 -0.767572 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.621400611485 0.000000000000 0.000000000000 + 0.000000000000 50.621400611485 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000151 5.421161 0.000000 + + 2 2 0 0 -2.040286 -0.649497 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.040286 -0.649497 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380302 -30.050936 50.228364 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.461242 0.000000 0.000000 0.124202 + 2 H 0.000000 0.000000 0.961113 0.000000 0.000000 -0.124195 + 3 H 0.000000 0.000000 -5.422356 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2829152544554836 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2460011503 4.94D-04 3.56D-04 44.0 + 2 -1.2460012881 8.21D-06 8.17D-06 44.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.246001288119 + One-electron energy = -2.537340430645 + Two-electron energy = 0.768238954290 + Nuclear repulsion energy = 0.523100188236 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2666 + 2 -0.0805 + 3 0.1057 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.665852D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669572 1 H s 2 0.669590 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.051315D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999921 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.057055D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751587 1 H s 2 -0.751767 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.473172434199 0.000000000000 0.000000000000 + 0.000000000000 51.473172434199 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000190 5.400216 -0.000000 + + 2 2 0 0 -2.028182 -0.649477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.028182 -0.649477 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.404089 -29.833505 51.073522 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.611202 0.000000 0.000000 0.106633 + 2 H 0.000000 0.000000 0.791070 0.000000 0.000000 -0.106620 + 3 H 0.000000 0.000000 -5.402272 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2460012881189346 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2148549780 5.66D-04 4.01D-04 44.0 + 2 -1.2148551698 7.75D-07 5.78D-07 44.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.214855169796 + One-electron energy = -2.484822687008 + Two-electron energy = 0.762969791133 + Nuclear repulsion energy = 0.506997726078 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2457 + 2 -0.0804 + 3 0.0823 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.456846D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678206 1 H s 2 0.678248 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.041841D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999870 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.227743D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739770 1 H s 2 -0.740056 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.378040922791 0.000000000000 0.000000000000 + 0.000000000000 52.378040922791 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000179 5.376421 -0.000000 + + 2 2 0 0 -2.015814 -0.649445 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015814 -0.649445 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.442912 -29.592466 51.971365 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.758327 0.000000 0.000000 0.090381 + 2 H 0.000000 0.000000 0.621573 0.000000 0.000000 -0.090357 + 3 H 0.000000 0.000000 -5.379901 0.000000 0.000000 -0.000024 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2148551697962098 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1887683900 6.41D-04 4.60D-04 44.0 + 2 -1.1887686491 1.13D-06 8.68D-07 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.188768649145 + One-electron energy = -2.443107578162 + Two-electron energy = 0.759961575106 + Nuclear repulsion energy = 0.494377353910 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2280 + 2 -0.0803 + 3 0.0636 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.279694D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685129 1 H s 2 0.685203 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.028640D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999787 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.361614D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730896 1 H s 2 -0.731355 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.328290749259 0.000000000000 0.000000000000 + 0.000000000000 53.328290749259 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000167 5.348819 -0.000000 + + 2 2 0 0 -2.004011 -0.649392 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.004011 -0.649392 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.492796 -29.321868 52.914237 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.902862 0.000000 0.000000 0.075943 + 2 H 0.000000 0.000000 0.451770 0.000000 0.000000 -0.075900 + 3 H 0.000000 0.000000 -5.354632 0.000000 0.000000 -0.000042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1887686491454688 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1670379536 7.19D-04 5.20D-04 44.1 + 2 -1.1670382946 1.48D-06 1.17D-06 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.167038294591 + One-electron energy = -2.410641328163 + Two-electron energy = 0.758906847282 + Nuclear repulsion energy = 0.484696186289 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2130 + 2 -0.0801 + 3 0.0486 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.129862D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690549 1 H s 2 0.690674 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.011675D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999653 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.863883D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.724195 1 H s 2 -0.724932 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.315341790879 0.000000000000 0.000000000000 + 0.000000000000 54.315341790879 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000116 5.316224 -0.000000 + + 2 2 0 0 -1.993312 -0.649310 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.993312 -0.649310 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.549293 -29.016013 53.893624 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.044806 0.000000 0.000000 0.063430 + 2 H 0.000000 0.000000 0.281035 0.000000 0.000000 -0.063357 + 3 H 0.000000 0.000000 -5.325840 0.000000 0.000000 -0.000072 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1670382945914395 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1490299723 7.98D-04 5.80D-04 44.1 + 2 -1.1490304117 1.85D-06 1.50D-06 44.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.149030411671 + One-electron energy = -2.386262543305 + Two-electron energy = 0.759610876600 + Nuclear repulsion energy = 0.477621255033 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2004 + 2 -0.0799 + 3 0.0366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.003779D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694655 1 H s 2 0.694865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.990482D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999439 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.657036D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.719097 1 H s 2 -0.720275 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.328120320004 0.000000000000 0.000000000000 + 0.000000000000 55.328120320004 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000017 5.277042 -0.000000 + + 2 2 0 0 -1.984030 -0.649183 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.984030 -0.649183 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.608475 -28.669292 54.898539 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.183864 0.000000 0.000000 0.052741 + 2 H 0.000000 0.000000 0.108982 0.000000 0.000000 -0.052620 + 3 H 0.000000 0.000000 -5.292846 0.000000 0.000000 -0.000121 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1490304116711372 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1342025113 8.80D-04 6.40D-04 44.2 + 2 -1.1342030699 2.31D-06 1.94D-06 44.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.134203069853 + One-electron energy = -2.369163571080 + Two-electron energy = 0.761986157090 + Nuclear repulsion energy = 0.472974344138 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1899 + 2 -0.0796 + 3 0.0269 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.898768D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697609 1 H s 2 0.697958 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.963931D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999091 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.686904D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715148 1 H s 2 -0.717034 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.350916461231 0.000000000000 0.000000000000 + 0.000000000000 56.350916461231 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000127 5.228996 -0.000000 + + 2 2 0 0 -1.976310 -0.648988 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.976310 -0.648988 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.667178 -28.276245 55.913394 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.319353 0.000000 0.000000 0.043711 + 2 H 0.000000 0.000000 -0.064478 0.000000 0.000000 -0.043508 + 3 H 0.000000 0.000000 -5.254876 0.000000 0.000000 -0.000203 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1342030698526657 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1220901495 9.69D-04 7.04D-04 44.2 + 2 -1.1220908539 2.72D-06 2.35D-06 44.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.122090853900 + One-electron energy = -2.358841828445 + Two-electron energy = 0.766055273736 + Nuclear repulsion energy = 0.470695700808 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1813 + 2 -0.0793 + 3 0.0192 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.812921D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699529 1 H s 2 0.700107 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.930008D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998522 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.917390D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711948 1 H s 2 -0.714974 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.362209109124 0.000000000000 0.000000000000 + 0.000000000000 57.362209109124 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000273 5.168667 -0.000000 + + 2 2 0 0 -1.970180 -0.648695 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.970180 -0.648695 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.723349 -27.832030 56.916835 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.450206 0.000000 0.000000 0.036170 + 2 H 0.000000 0.000000 -0.239172 0.000000 0.000000 -0.035829 + 3 H 0.000000 0.000000 -5.211035 0.000000 0.000000 -0.000341 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1220908539001120 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1123784032 1.10D-03 7.94D-04 44.2 + 2 -1.1123793628 3.96D-06 3.56D-06 44.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.112379362843 + One-electron energy = -2.356107110769 + Two-electron energy = 0.772414949875 + Nuclear repulsion energy = 0.471312798050 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1746 + 2 -0.0788 + 3 0.0134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.746053D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700411 1 H s 2 0.701391 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.884931D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997538 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.338089D-02 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714028 2 H s 1 0.709078 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.227451990631 0.000000000000 0.000000000000 + 0.000000000000 58.227451990631 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000256 5.083990 -0.000000 + + 2 2 0 0 -1.965665 -0.648244 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965665 -0.648244 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.776103 -27.275215 57.775360 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.570717 0.000000 0.000000 0.030014 + 2 H 0.000000 0.000000 -0.416177 0.000000 0.000000 -0.029419 + 3 H 0.000000 0.000000 -5.154539 0.000000 0.000000 -0.000595 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1123793628431906 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1045424505 1.24D-03 8.89D-04 44.3 + 2 -1.1045437653 5.56D-06 5.23D-06 44.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104543765324 + One-electron energy = -2.359619403549 + Two-electron energy = 0.780789414399 + Nuclear repulsion energy = 0.474286223826 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1697 + 2 -0.0782 + 3 0.0093 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.696663D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700202 1 H s 2 0.701887 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.824686D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995842 3 H s + + Vector 3 Occ=0.000000D+00 E= 9.335803D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.714170 2 H s 1 0.706038 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.078517589032 0.000000000000 0.000000000000 + 0.000000000000 59.078517589032 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000245 4.974384 -0.000000 + + 2 2 0 0 -1.962624 -0.647587 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962624 -0.647587 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.826919 -26.695681 58.619818 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.686193 0.000000 0.000000 0.024969 + 2 H 0.000000 0.000000 -0.593582 0.000000 0.000000 -0.023901 + 3 H 0.000000 0.000000 -5.092611 0.000000 0.000000 -0.001068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1045437653239958 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0984805893 1.47D-03 1.04D-03 44.3 + 2 -1.0984826248 7.73D-06 7.71D-06 44.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.098482624768 + One-electron energy = -2.371237564022 + Two-electron energy = 0.792286975867 + Nuclear repulsion energy = 0.480467963387 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1669 + 2 -0.0774 + 3 0.0075 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.668723D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698405 1 H s 2 0.701451 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.743849D-02 + MO Center= 0.0D+00, 0.0D+00, -2.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.992663 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.509870D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715734 2 H s 1 0.702016 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.752776656869 0.000000000000 0.000000000000 + 0.000000000000 59.752776656869 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.002087 4.813237 0.000000 + + 2 2 0 0 -1.961248 -0.646623 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961248 -0.646623 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.877626 -26.046585 59.288841 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.789360 0.000000 0.000000 0.020945 + 2 H 0.000000 0.000000 -0.771732 0.000000 0.000000 -0.018898 + 3 H 0.000000 0.000000 -5.017628 0.000000 0.000000 -0.002047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0984826247675861 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0941195701 1.77D-03 1.27D-03 44.3 + 2 -1.0941231470 1.38D-05 1.07D-05 44.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.094123146956 + One-electron energy = -2.392545622453 + Two-electron energy = 0.808116176456 + Nuclear repulsion energy = 0.490306299041 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1671 + 2 -0.0764 + 3 0.0090 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.670893D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.699691 2 H s 1 0.693652 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.641597D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.986000 3 H s 1 -0.188354 1 H s + + Vector 3 Occ=0.000000D+00 E= 8.979251D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.719453 2 H s 1 0.695263 1 H s + 3 0.165611 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.223654385222 0.000000000000 0.000000000000 + 0.000000000000 60.223654385222 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.04 0.04 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.007110 4.554215 0.000000 + + 2 2 0 0 -1.962050 -0.645268 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962050 -0.645268 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930723 -25.392066 59.756063 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.878854 0.000000 0.000000 0.017725 + 2 H 0.000000 0.000000 -0.950120 0.000000 0.000000 -0.013400 + 3 H 0.000000 0.000000 -4.928734 0.000000 0.000000 -0.004326 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0941231469562414 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0924481958 2.22D-03 1.62D-03 44.4 + 2 -1.0924583851 8.84D-05 6.34D-05 44.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.092458385060 + One-electron energy = -2.431825761817 + Two-electron energy = 0.833453169623 + Nuclear repulsion energy = 0.505914207134 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1746 + 2 -0.0755 + 3 0.0186 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.746313D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.694870 2 H s 1 0.678897 1 H s + 3 0.157429 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.545943D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.965912 3 H s 1 -0.281012 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.856548D-02 + MO Center= 0.0D+00, 0.0D+00, 1.0D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.727850 2 H s 1 0.678338 1 H s + 3 0.243231 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.093711658901 0.000000000000 0.000000000000 + 0.000000000000 60.093711658901 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.08 0.08 + 2 H 1 -0.00 -0.00 + 3 H 1 0.92 0.92 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.019218 3.975967 0.000000 + + 2 2 0 0 -1.968094 -0.643531 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.968094 -0.643531 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.972236 -24.872479 59.627129 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.934494 0.000000 0.000000 0.015188 + 2 H 0.000000 0.000000 -1.123365 0.000000 0.000000 -0.003351 + 3 H 0.000000 0.000000 -4.811129 0.000000 0.000000 -0.011837 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0924583850596978 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2973027380 2.18D-04 1.63D-04 44.4 + 2 -1.2973027621 1.42D-07 1.33D-07 44.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.297302762059 + One-electron energy = -2.580564350117 + Two-electron energy = 0.755687107269 + Nuclear repulsion energy = 0.527574480789 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3008 + 2 -0.0803 + 3 0.1476 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.008207D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.654826 2 H s 3 0.654824 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.025603D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999993 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.475877D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.774314 2 H s 3 -0.774300 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.352491671962 0.000000000000 0.000000000000 + 0.000000000000 59.352491671962 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000018 -5.952714 0.000000 + + 2 2 0 0 -2.044226 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.044226 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376427 -36.086295 58.891664 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.952891 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.282885 0.000000 0.000000 0.130483 + 3 H 0.000000 0.000000 -4.670006 0.000000 0.000000 -0.130485 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2973027620593744 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3448416672 1.94D-04 1.48D-04 44.5 + 2 -1.3448416849 4.52D-07 2.86D-07 44.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.344841684853 + One-electron energy = -2.672620812188 + Two-electron energy = 0.769614307709 + Nuclear repulsion energy = 0.558164819626 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3329 + 2 -0.0802 + 3 0.1912 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.329228D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.640686 2 H s 3 0.640685 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.024926D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.912034D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799663 2 H s 3 -0.799656 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.574903015107 0.000000000000 0.000000000000 + 0.000000000000 58.574903015107 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -5.970861 0.000000 + + 2 2 0 0 -2.054367 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054367 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380172 -36.301753 58.120113 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.970957 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.462058 0.000000 0.000000 0.148620 + 3 H 0.000000 0.000000 -4.508899 0.000000 0.000000 -0.148621 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3448416848533382 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4019923223 1.59D-04 1.25D-04 44.5 + 2 -1.4019923329 6.84D-07 5.31D-07 44.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.401992332909 + One-electron energy = -2.791846174272 + Two-electron energy = 0.789249125296 + Nuclear repulsion energy = 0.600604716067 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3729 + 2 -0.0802 + 3 0.2518 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.729245D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623113 2 H s 3 0.623113 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.019896D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.518057D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837864 2 H s 3 -0.837859 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.798345971830 0.000000000000 0.000000000000 + 0.000000000000 57.798345971830 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -5.986139 0.000000 + + 2 2 0 0 -2.060599 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060599 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.411637 -36.483918 57.349585 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.986189 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.651845 0.000000 0.000000 0.164019 + 3 H 0.000000 0.000000 -4.334344 0.000000 0.000000 -0.164020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4019923329088861 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4664516346 6.64D-05 5.50D-05 44.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.466451634551 + One-electron energy = -2.943329729902 + Two-electron energy = 0.815794174692 + Nuclear repulsion energy = 0.661083920660 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4222 + 2 -0.0801 + 3 0.3362 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.221711D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602180 2 H s 3 0.602180 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.009758D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.362008D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.897195 2 H s 3 -0.897193 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.019040156419 0.000000000000 0.000000000000 + 0.000000000000 57.019040156419 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -5.996332 0.000000 + + 2 2 0 0 -2.059737 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059737 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.475278 -36.605760 56.576330 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.996355 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.848846 0.000000 0.000000 0.169172 + 3 H 0.000000 0.000000 -4.147508 0.000000 0.000000 -0.169172 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4664516345513090 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5329894211 5.05D-05 4.44D-05 44.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.532989421128 + One-electron energy = -3.137470273210 + Two-electron energy = 0.850336309705 + Nuclear repulsion energy = 0.754144542377 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4848 + 2 -0.0799 + 3 0.4582 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.847789D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.577907 2 H s 3 0.577907 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993766D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.582020D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.997126 2 H s 3 -0.997125 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.356092636121 0.000000000000 0.000000000000 + 0.000000000000 56.356092636121 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.007584 0.000000 + + 2 2 0 0 -2.048740 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.048740 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.572857 -36.740703 55.918530 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.007595 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.059941 0.000000 0.000000 0.148364 + 3 H 0.000000 0.000000 -3.947654 0.000000 0.000000 -0.148364 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5329894211283084 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5824130191 5.29D-05 4.99D-05 44.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.582413019150 + One-electron energy = -3.398417497573 + Two-electron energy = 0.893066612626 + Nuclear repulsion energy = 0.922937865797 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5726 + 2 -0.0797 + 3 0.6565 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.726352D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.550406 2 H s 3 0.550406 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.971122D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.564627D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.196004 2 H s 3 -1.196004 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.486978479451 0.000000000000 0.000000000000 + 0.000000000000 56.486978479451 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.057068 0.000000 + + 2 2 0 0 -2.024823 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.024823 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.702936 -37.337645 56.048400 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.057073 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.315723 0.000000 0.000000 0.040314 + 3 H 0.000000 0.000000 -3.741349 0.000000 0.000000 -0.040314 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5824130191495644 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877395 2.40D-05 2.16D-05 44.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087739525 + One-electron energy = -3.425395334092 + Two-electron energy = 0.889037442466 + Nuclear repulsion energy = 0.952270152101 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902023D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545863 2 H s 3 0.545863 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961305D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006055D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246195 2 H s 3 -1.246195 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.857002022496 0.000000000000 0.000000000000 + 0.000000000000 62.857002022496 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.401203 0.000000 + + 2 2 0 0 -2.019761 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019761 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725629 -41.624935 62.368965 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.401204 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.527607 0.000000 0.000000 0.000040 + 3 H 0.000000 0.000000 -3.873597 0.000000 0.000000 -0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840877395246220 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 44.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 44.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877378 3.62D-05 3.62D-05 44.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737803 + One-electron energy = -3.404234095437 + Two-electron energy = 0.878464296290 + Nuclear repulsion energy = 0.941682061345 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902188D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545859 2 H s 3 0.545859 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956489D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006477D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246245 2 H s 3 -1.246245 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.594644079523 0.000000000000 0.000000000000 + 0.000000000000 69.594644079523 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.740353 0.000000 + + 2 2 0 0 -2.019756 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019756 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725652 -46.081889 69.054294 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.740354 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.697219 0.000000 0.000000 -0.000002 + 3 H 0.000000 0.000000 -4.043135 0.000000 0.000000 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877378032792 + neb: sum0a,sum0b,sum0,sum0_old= 8.2668695566178729E-003 8.9652098648050522E-003 8.9652098648050522E-003 8.2668695566178729E-003 1 F 2.5000000000000005E-002 + neb: ||,= 0.14799481312987381 0.41204162156175422 + neb: s=g and itm reset to 0 + neb: sum,sum0,sum0_old= 0.41204162156175422 8.9652098648050522E-003 8.2668695566178729E-003 + neb: ||,= 2.9329782920118892E-003 8.2668695566178729E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877353 1.79D-05 1.74D-05 45.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735279 + One-electron energy = -3.405867451254 + Two-electron energy = 0.879303390516 + Nuclear repulsion energy = 0.942476325459 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901946D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545865 1 H s 2 0.545865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956861D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005855D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246172 1 H s 2 -1.246172 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.013662490266 0.000000000000 0.000000000000 + 0.000000000000 69.013662490266 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.711777 0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725622 -45.697479 68.477824 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.028901 0.000000 0.000000 0.000060 + 2 H 0.000000 0.000000 2.682877 0.000000 0.000000 -0.000060 + 3 H 0.000000 0.000000 -6.711777 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877352793665 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877408 2.48D-05 2.26D-05 45.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740799 + One-electron energy = -3.429533624796 + Two-electron energy = 0.891083366056 + Nuclear repulsion energy = 0.954362517942 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902206D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545858 1 H s 2 0.545858 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962285D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006525D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246250 1 H s 2 -1.246250 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.674214091136 0.000000000000 0.000000000000 + 0.000000000000 61.674214091136 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.339800 0.000000 + + 2 2 0 0 -2.019756 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019756 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725652 -40.842604 61.195360 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842855 0.000000 0.000000 -0.000006 + 2 H 0.000000 0.000000 2.496946 0.000000 0.000000 0.000006 + 3 H 0.000000 0.000000 -6.339802 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407986382 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840553225 2.27D-05 1.97D-05 45.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584055322479 + One-electron energy = -3.448486124682 + Two-electron energy = 0.902933205262 + Nuclear repulsion energy = 0.961497596941 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5878 + 2 -0.0797 + 3 0.6945 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.878110D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546464 1 H s 2 0.546464 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969514D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.944960D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.239114 1 H s 2 -1.239115 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.927576785938 0.000000000000 0.000000000000 + 0.000000000000 54.927576785938 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.976665 0.000000 + + 2 2 0 0 -2.020449 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020449 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.722608 -36.370106 54.501106 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.666648 0.000000 0.000000 0.006030 + 2 H 0.000000 0.000000 2.310023 0.000000 0.000000 -0.006030 + 3 H 0.000000 0.000000 -5.976671 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840553224786547 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5684444213 8.79D-05 8.72D-05 45.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.568444421319 + One-electron energy = -3.322191456626 + Two-electron energy = 0.893113854885 + Nuclear repulsion energy = 0.860633180422 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5344 + 2 -0.0799 + 3 0.5659 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.343612D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.561378 1 H s 2 0.561378 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994061D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.658621D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.099719 1 H s 2 -1.099723 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.636818977882 0.000000000000 0.000000000000 + 0.000000000000 48.636818977882 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.595140 0.000000 + + 2 2 0 0 -2.035754 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035754 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.649212 -31.955422 48.259191 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.603892 0.000000 0.000000 0.102956 + 2 H 0.000000 0.000000 1.991281 0.000000 0.000000 -0.102956 + 3 H 0.000000 0.000000 -5.595173 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5684444213193220 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4986330078 1.64D-04 1.46D-04 45.2 + 2 -1.4986330172 1.29D-06 1.15D-06 45.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.498633017187 + One-electron energy = -3.067640244689 + Two-electron energy = 0.850009764035 + Nuclear repulsion energy = 0.718997463467 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4500 + 2 -0.0802 + 3 0.3886 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.500462D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590966 1 H s 2 0.590966 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023089D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.885935D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.937958 1 H s 2 -0.937967 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.780984941260 0.000000000000 0.000000000000 + 0.000000000000 48.780984941260 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.548748 -0.000000 + + 2 2 0 0 -2.055914 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055914 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.517704 -31.438933 48.402237 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.827496 0.000000 0.000000 0.164065 + 2 H 0.000000 0.000000 1.721335 0.000000 0.000000 -0.164066 + 3 H 0.000000 0.000000 -5.548830 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4986330171865760 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4322325691 2.32D-04 1.93D-04 45.2 + 2 -1.4322325911 1.52D-06 1.12D-06 45.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.432232591051 + One-electron energy = -2.899865734743 + Two-electron energy = 0.820828145358 + Nuclear repulsion energy = 0.646804998334 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3953 + 2 -0.0804 + 3 0.2888 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.952566D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.613479 1 H s 2 0.613480 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.040440D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999992 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.887612D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.862903 1 H s 2 -0.862921 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.301093410951 0.000000000000 0.000000000000 + 0.000000000000 49.301093410951 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000045 5.524992 0.000000 + + 2 2 0 0 -2.061268 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.061268 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.437914 -31.176790 48.918308 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.013009 0.000000 0.000000 0.168443 + 2 H 0.000000 0.000000 1.512156 0.000000 0.000000 -0.168443 + 3 H 0.000000 0.000000 -5.525165 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 7 + neb: final energy -1.4322325910510014 + neb: running bead 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3746551009 2.95D-04 2.34D-04 45.2 + 2 -1.3746551404 2.02D-06 1.77D-06 45.2 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.374655140414 + One-electron energy = -2.774924258668 + Two-electron energy = 0.800047683260 + Nuclear repulsion energy = 0.600221434994 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3535 + 2 -0.0805 + 3 0.2215 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.535222D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.631600 1 H s 2 0.631603 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.050217D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999986 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.215405D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.818316 1 H s 2 -0.818347 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 49.920360483953 0.000000000000 0.000000000000 + 0.000000000000 49.920360483953 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000064 5.505117 0.000000 + + 2 2 0 0 -2.058435 -0.649518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.058435 -0.649518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.393244 -30.959185 49.532767 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.178882 0.000000 0.000000 0.157653 + 2 H 0.000000 0.000000 1.326564 0.000000 0.000000 -0.157652 + 3 H 0.000000 0.000000 -5.505446 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 8 + neb: final energy -1.3746551404139713 + neb: running bead 9 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3246739793 3.57D-04 2.72D-04 45.3 + 2 -1.3246740421 3.11D-06 3.08D-06 45.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.324674042128 + One-electron energy = -2.675836867886 + Two-electron energy = 0.784779872927 + Nuclear repulsion energy = 0.566382952831 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3192 + 2 -0.0805 + 3 0.1721 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.192342D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.646719 1 H s 2 0.646726 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.054259D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999976 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.720977D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.788286 1 H s 2 -0.788340 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 50.614577180886 0.000000000000 0.000000000000 + 0.000000000000 50.614577180886 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000086 5.485547 0.000000 + + 2 2 0 0 -2.050634 -0.649511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.050634 -0.649511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.375563 -30.746935 50.221593 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.336010 0.000000 0.000000 0.141441 + 2 H 0.000000 0.000000 1.150135 0.000000 0.000000 -0.141437 + 3 H 0.000000 0.000000 -5.486146 0.000000 0.000000 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 9 + neb: final energy -1.3246740421281098 + neb: running bead 10 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2815661880 4.21D-04 3.11D-04 45.3 + 2 -1.2815662822 8.59D-06 8.58D-06 45.3 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.281566282152 + One-electron energy = -2.595676542981 + Two-electron energy = 0.773633815194 + Nuclear repulsion energy = 0.540476445634 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2903 + 2 -0.0805 + 3 0.1343 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.903182D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.659391 1 H s 2 0.659407 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.053381D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999958 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.342696D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766855 1 H s 2 -0.766944 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 51.376301277230 0.000000000000 0.000000000000 + 0.000000000000 51.376301277230 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000096 5.464822 0.000000 + + 2 2 0 0 -2.039888 -0.649501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.039888 -0.649501 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.380631 -30.524899 50.977403 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.488448 0.000000 0.000000 0.123597 + 2 H 0.000000 0.000000 0.977434 0.000000 0.000000 -0.123590 + 3 H 0.000000 0.000000 -5.465882 0.000000 0.000000 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 10 + neb: final energy -1.2815662821523852 + neb: running bead 11 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2448129724 4.90D-04 3.52D-04 45.4 + 2 -1.2448131077 4.13D-07 3.13D-07 45.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.244813107689 + One-electron energy = -2.530778652364 + Two-electron energy = 0.765767693511 + Nuclear repulsion energy = 0.520197851164 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2658 + 2 -0.0805 + 3 0.1048 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.657841D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.669912 1 H s 2 0.669933 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.048221D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999930 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.047706D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.751125 1 H s 2 -0.751279 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 52.197754931413 0.000000000000 0.000000000000 + 0.000000000000 52.197754931413 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000141 5.442000 -0.000000 + + 2 2 0 0 -2.027739 -0.649483 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.027739 -0.649483 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.405079 -30.284360 51.792479 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.637568 0.000000 0.000000 0.106037 + 2 H 0.000000 0.000000 0.806269 0.000000 0.000000 -0.106024 + 3 H 0.000000 0.000000 -5.443838 0.000000 0.000000 -0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 11 + neb: final energy -1.2448131076892130 + neb: running bead 12 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2138058234 5.61D-04 3.98D-04 45.4 + 2 -1.2138060119 7.69D-07 5.72D-07 45.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.213806011857 + One-electron energy = -2.478618379450 + Two-electron energy = 0.760589675124 + Nuclear repulsion energy = 0.504222692469 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2450 + 2 -0.0804 + 3 0.0815 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.449654D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.678503 1 H s 2 0.678541 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.039130D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999883 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.148901D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.739414 1 H s 2 -0.739668 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.070821996820 0.000000000000 0.000000000000 + 0.000000000000 53.070821996820 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000150 5.416226 -0.000000 + + 2 2 0 0 -2.015353 -0.649453 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.015353 -0.649453 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.444538 -30.018609 52.658767 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.783873 0.000000 0.000000 0.089816 + 2 H 0.000000 0.000000 0.635489 0.000000 0.000000 -0.089793 + 3 H 0.000000 0.000000 -5.419362 0.000000 0.000000 -0.000023 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 12 + neb: final energy -1.2138060118571761 + neb: running bead 13 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1878451076 6.36D-04 4.57D-04 45.4 + 2 -1.1878453622 1.12D-06 8.33D-07 45.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.187845362158 + One-electron energy = -2.437229257536 + Two-electron energy = 0.757667018944 + Nuclear repulsion energy = 0.491716876434 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2273 + 2 -0.0803 + 3 0.0629 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.273193D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685387 1 H s 2 0.685454 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.026437D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999807 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.293872D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.730626 1 H s 2 -0.731039 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 53.987618873690 0.000000000000 0.000000000000 + 0.000000000000 53.987618873690 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000134 5.386566 -0.000000 + + 2 2 0 0 -2.003555 -0.649405 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.003555 -0.649405 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.494785 -29.721753 53.568446 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.927557 0.000000 0.000000 0.075423 + 2 H 0.000000 0.000000 0.464293 0.000000 0.000000 -0.075383 + 3 H 0.000000 0.000000 -5.391851 0.000000 0.000000 -0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 13 + neb: final energy -1.1878453621578977 + neb: running bead 14 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1662278894 7.13D-04 5.17D-04 45.5 + 2 -1.1662282242 1.46D-06 1.10D-06 45.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.166228224236 + One-electron energy = -2.405064352331 + Two-electron energy = 0.756692954945 + Nuclear repulsion energy = 0.482143173149 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2124 + 2 -0.0801 + 3 0.0480 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.123946D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.690773 1 H s 2 0.690889 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.010142D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999683 3 H s + + Vector 3 Occ=0.000000D+00 E= 4.804531D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.723999 1 H s 2 -0.724668 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.940170099129 0.000000000000 0.000000000000 + 0.000000000000 54.940170099129 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000079 5.351898 -0.000000 + + 2 2 0 0 -1.992877 -0.649328 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.992877 -0.649328 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.551479 -29.388485 54.513601 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.068628 0.000000 0.000000 0.062960 + 2 H 0.000000 0.000000 0.292090 0.000000 0.000000 -0.062892 + 3 H 0.000000 0.000000 -5.360718 0.000000 0.000000 -0.000068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 14 + neb: final energy -1.1662282242363411 + neb: running bead 15 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1483178331 7.91D-04 5.77D-04 45.5 + 2 -1.1483182643 1.83D-06 1.41D-06 45.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.148318264316 + One-electron energy = -2.380956136488 + Two-electron energy = 0.757470406136 + Nuclear repulsion energy = 0.475167466037 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1998 + 2 -0.0799 + 3 0.0360 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.998320D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.694855 1 H s 2 0.695050 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.989785D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999483 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.603623D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.718966 1 H s 2 -0.720046 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 55.918944473343 0.000000000000 0.000000000000 + 0.000000000000 55.918944473343 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000026 5.310735 -0.000000 + + 2 2 0 0 -1.983625 -0.649209 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.983625 -0.649209 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.610688 -29.013980 55.484776 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.206851 0.000000 0.000000 0.052320 + 2 H 0.000000 0.000000 0.118507 0.000000 0.000000 -0.052205 + 3 H 0.000000 0.000000 -5.325358 0.000000 0.000000 -0.000114 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 15 + neb: final energy -1.1483182643155936 + neb: running bead 16 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1335702137 8.72D-04 6.37D-04 45.6 + 2 -1.1335707615 2.30D-06 1.84D-06 45.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.133570761495 + One-electron energy = -2.364083873284 + Two-electron energy = 0.759906867410 + Nuclear repulsion energy = 0.470606244378 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1894 + 2 -0.0796 + 3 0.0264 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.893611D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.697797 1 H s 2 0.698123 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.964235D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999155 3 H s + + Vector 3 Occ=0.000000D+00 E= 2.636990D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.715078 1 H s 2 -0.716822 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.910669546886 0.000000000000 0.000000000000 + 0.000000000000 56.910669546886 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000181 5.260964 -0.000000 + + 2 2 0 0 -1.975934 -0.649024 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.975934 -0.649024 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.669271 -28.593907 56.468801 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.341649 0.000000 0.000000 0.043331 + 2 H 0.000000 0.000000 -0.056538 0.000000 0.000000 -0.043140 + 3 H 0.000000 0.000000 -5.285111 0.000000 0.000000 -0.000191 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 16 + neb: final energy -1.1335707614952393 + neb: running bead 17 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1215204291 9.60D-04 7.01D-04 45.6 + 2 -1.1215211202 3.24D-06 2.61D-06 45.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.121521120195 + One-electron energy = -2.353930786816 + Two-electron energy = 0.764016870412 + Nuclear repulsion energy = 0.468392796208 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1808 + 2 -0.0793 + 3 0.0187 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.807890D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699719 1 H s 2 0.700262 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.931481D-02 + MO Center= 0.0D+00, 0.0D+00, -2.8D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.998616 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.868563D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711939 1 H s 2 -0.714763 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.896519869006 0.000000000000 0.000000000000 + 0.000000000000 57.896519869006 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000349 5.199390 -0.000000 + + 2 2 0 0 -1.969829 -0.648743 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.969829 -0.648743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725189 -28.124753 57.446997 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.472053 0.000000 0.000000 0.035827 + 2 H 0.000000 0.000000 -0.232833 0.000000 0.000000 -0.035505 + 3 H 0.000000 0.000000 -5.239220 0.000000 0.000000 -0.000322 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 17 + neb: final energy -1.1215211201950035 + neb: running bead 18 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1118525745 1.09D-03 7.91D-04 45.6 + 2 -1.1118535147 4.46D-06 3.80D-06 45.6 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.111853514688 + One-electron energy = -2.351223215035 + Two-electron energy = 0.770354574658 + Nuclear repulsion energy = 0.469015125689 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1741 + 2 -0.0789 + 3 0.0129 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.740893D-01 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700626 1 H s 2 0.701549 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.887836D-02 + MO Center= 0.0D+00, 0.0D+00, -2.7D+00, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.997684 3 H s + + Vector 3 Occ=0.000000D+00 E= 1.287115D-02 + MO Center= 0.0D+00, 0.0D+00, 1.4D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713794 2 H s 1 0.709144 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.749067942641 0.000000000000 0.000000000000 + 0.000000000000 58.749067942641 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000379 5.114659 -0.000000 + + 2 2 0 0 -1.965325 -0.648309 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.965325 -0.648309 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.777549 -27.549086 58.292926 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.592620 0.000000 0.000000 0.029703 + 2 H 0.000000 0.000000 -0.411271 0.000000 0.000000 -0.029142 + 3 H 0.000000 0.000000 -5.181349 0.000000 0.000000 -0.000561 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 18 + neb: final energy -1.1118535146883375 + neb: running bead 19 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.1040446506 1.23D-03 8.85D-04 45.7 + 2 -1.1040459363 6.37D-06 5.73D-06 45.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.104045936347 + One-electron energy = -2.354728485319 + Two-electron energy = 0.778694101691 + Nuclear repulsion energy = 0.471988447281 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1691 + 2 -0.0783 + 3 0.0088 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.691102D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700470 1 H s 2 0.702062 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.829132D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996071 3 H s + + Vector 3 Occ=0.000000D+00 E= 8.771035D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.713890 2 H s 1 0.706202 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.591183191066 0.000000000000 0.000000000000 + 0.000000000000 59.591183191066 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.01 0.01 + 2 H 1 -0.00 -0.00 + 3 H 1 0.99 0.99 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000034 5.005754 -0.000000 + + 2 2 0 0 -1.962280 -0.647670 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.962280 -0.647670 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.827870 -26.950202 59.128503 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.708354 0.000000 0.000000 0.024687 + 2 H 0.000000 0.000000 -0.590269 0.000000 0.000000 -0.023680 + 3 H 0.000000 0.000000 -5.118084 0.000000 0.000000 -0.001007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 19 + neb: final energy -1.1040459363474024 + neb: running bead 20 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0979675619 1.45D-03 1.03D-03 45.7 + 2 -1.0979695454 9.22D-06 8.98D-06 45.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.097969545416 + One-electron energy = -2.366068680431 + Two-electron energy = 0.790037338521 + Nuclear repulsion energy = 0.478061796494 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0775 + 3 0.0068 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.662041D-01 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698795 1 H s 2 0.701673 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.749851D-02 + MO Center= 0.0D+00, 0.0D+00, -2.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.993059 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.806913D-03 + MO Center= 0.0D+00, 0.0D+00, 1.3D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.715358 2 H s 1 0.702343 1 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.282968522456 0.000000000000 0.000000000000 + 0.000000000000 60.282968522456 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.02 0.02 + 2 H 1 -0.00 -0.00 + 3 H 1 0.98 0.98 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.001692 4.848218 0.000000 + + 2 2 0 0 -1.960854 -0.646732 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.960854 -0.646732 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.878086 -26.290427 59.814917 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.813027 0.000000 0.000000 0.020678 + 2 H 0.000000 0.000000 -0.770161 0.000000 0.000000 -0.018752 + 3 H 0.000000 0.000000 -5.042865 0.000000 0.000000 -0.001926 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 20 + neb: final energy -1.0979695454161498 + neb: running bead 21 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0935408580 1.74D-03 1.24D-03 45.7 + 2 -1.0935443113 1.39D-05 1.16D-05 45.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.093544311290 + One-electron energy = -2.386869615690 + Two-electron energy = 0.805594696182 + Nuclear repulsion energy = 0.487730608217 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1662 + 2 -0.0765 + 3 0.0080 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.661901D-01 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.700008 2 H s 1 0.694323 1 H s + + Vector 2 Occ=1.000000D+00 E=-7.647734D-02 + MO Center= 0.0D+00, 0.0D+00, -2.4D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.986786 3 H s 1 -0.183376 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.996170D-03 + MO Center= 0.0D+00, 0.0D+00, 1.2D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.718904 2 H s 1 0.695923 1 H s + 3 0.161190 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.791331255053 0.000000000000 0.000000000000 + 0.000000000000 60.791331255053 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.03 0.03 + 2 H 1 -0.00 -0.00 + 3 H 1 0.97 0.97 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.006302 4.597701 0.000000 + + 2 2 0 0 -1.961526 -0.645398 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.961526 -0.645398 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.930994 -25.624902 60.319332 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.905117 0.000000 0.000000 0.017466 + 2 H 0.000000 0.000000 -0.950845 0.000000 0.000000 -0.013413 + 3 H 0.000000 0.000000 -4.954272 0.000000 0.000000 -0.004053 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 21 + neb: final energy -1.0935443112904866 + neb: running bead 22 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.0916188290 2.09D-03 1.53D-03 45.8 + 2 -1.0916279427 9.05D-05 6.48D-05 45.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.091627942695 + One-electron energy = -2.424696410147 + Two-electron energy = 0.830081811941 + Nuclear repulsion energy = 0.502986655511 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.1729 + 2 -0.0755 + 3 0.0167 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.729173D-01 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.695496 2 H s 1 0.680871 1 H s + 3 0.151461 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.545702D-02 + MO Center= 0.0D+00, 0.0D+00, -2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.968532 3 H s 1 -0.271219 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.668387D-02 + MO Center= 0.0D+00, 0.0D+00, 1.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.726868 2 H s 1 0.680343 1 H s + 3 0.235129 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 60.770514334096 0.000000000000 0.000000000000 + 0.000000000000 60.770514334096 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.99 0.99 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.07 0.07 + 2 H 1 -0.00 -0.00 + 3 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.017819 4.057012 0.000000 + + 2 2 0 0 -1.966999 -0.643648 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -1.966999 -0.643648 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.976437 -25.081569 60.298677 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.967454 0.000000 0.000000 0.014915 + 2 H 0.000000 0.000000 -1.128610 0.000000 0.000000 -0.004065 + 3 H 0.000000 0.000000 -4.838844 0.000000 0.000000 -0.010849 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 22 + neb: final energy -1.0916279426949198 + neb: running bead 23 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.2952778091 1.21D-04 9.07D-05 45.8 + 2 -1.2952778166 3.49D-07 3.48D-07 45.8 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.295277816598 + One-electron energy = -2.573993356662 + Two-electron energy = 0.753765860373 + Nuclear repulsion energy = 0.524949679691 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.2995 + 2 -0.0802 + 3 0.1458 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-2.994646D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.655420 2 H s 3 0.655418 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023882D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999994 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.458386D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.773335 2 H s 3 -0.773323 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.991237984351 0.000000000000 0.000000000000 + 0.000000000000 59.991237984351 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000016 -5.985169 0.000000 + + 2 2 0 0 -2.043692 -0.649521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.043692 -0.649521 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.376824 -36.473592 59.525451 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 5.985332 0.000000 0.000000 0.000002 + 2 H 0.000000 0.000000 -1.291321 0.000000 0.000000 0.129620 + 3 H 0.000000 0.000000 -4.694011 0.000000 0.000000 -0.129622 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 23 + neb: final energy -1.2952778165982695 + neb: running bead 24 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.3437978687 1.08D-04 8.25D-05 45.8 + 2 -1.3437978742 4.49D-07 4.00D-07 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.343797874162 + One-electron energy = -2.667947590528 + Two-electron energy = 0.767998180490 + Nuclear repulsion energy = 0.556151535876 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3322 + 2 -0.0802 + 3 0.1902 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.322097D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.641001 2 H s 3 0.641000 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.023391D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999996 1 H s + + Vector 3 Occ=0.000000D+00 E= 1.901865D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799052 2 H s 3 -0.799045 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 59.171485377012 0.000000000000 0.000000000000 + 0.000000000000 59.171485377012 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000012 -6.002634 0.000000 + + 2 2 0 0 -2.054193 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.054193 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.379844 -36.682096 58.712063 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.002721 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.474424 0.000000 0.000000 0.148269 + 3 H 0.000000 0.000000 -4.528297 0.000000 0.000000 -0.148270 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 24 + neb: final energy -1.3437978741624694 + neb: running bead 25 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4012854878 8.77D-05 6.95D-05 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.401285487790 + One-electron energy = -2.787822715970 + Two-electron energy = 0.787754153691 + Nuclear repulsion energy = 0.598783074489 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.3724 + 2 -0.0802 + 3 0.2510 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-3.724146D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.623335 2 H s 3 0.623335 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.018525D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999998 1 H s + + Vector 3 Occ=0.000000D+00 E= 2.509879D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.837325 2 H s 3 -0.837321 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 58.378591037565 0.000000000000 0.000000000000 + 0.000000000000 58.378591037565 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000011 -6.017474 0.000000 + + 2 2 0 0 -2.060562 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.060562 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.411097 -36.860027 57.925325 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.017522 0.000000 0.000000 0.000001 + 2 H 0.000000 0.000000 -1.665356 0.000000 0.000000 0.163881 + 3 H 0.000000 0.000000 -4.352166 0.000000 0.000000 -0.163881 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 25 + neb: final energy -1.4012854877897944 + neb: running bead 26 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 45.9s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 45.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4648872511 9.12D-07 9.08D-07 45.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.464887251078 + One-electron energy = -2.936881456920 + Two-electron energy = 0.813856358868 + Nuclear repulsion energy = 0.658137846974 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4209 + 2 -0.0801 + 3 0.3339 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.208899D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602709 2 H s 3 0.602709 3 H s + + Vector 2 Occ=1.000000D+00 E=-8.008742D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 3.338707D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.895455 2 H s 3 -0.895453 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 57.619256418021 0.000000000000 0.000000000000 + 0.000000000000 57.619256418021 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 -0.00 -0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000007 -6.028171 0.000000 + + 2 2 0 0 -2.059862 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.059862 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.473403 -36.988601 57.171886 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.028193 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -1.860143 0.000000 0.000000 0.169259 + 3 H 0.000000 0.000000 -4.168050 0.000000 0.000000 -0.169259 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 26 + neb: final energy -1.4648872510775297 + neb: running bead 27 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.900D+01 #integrals = 1.900D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5304439946 1.17D-06 1.15D-06 46.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.530443994561 + One-electron energy = -3.126144109613 + Two-electron energy = 0.847520800531 + Nuclear repulsion energy = 0.748179314521 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4819 + 2 -0.0799 + 3 0.4523 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.819332D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.578933 2 H s 3 0.578933 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.993394D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999999 1 H s + + Vector 3 Occ=0.000000D+00 E= 4.523214D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.991906 2 H s 3 -0.991905 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.996029638539 0.000000000000 0.000000000000 + 0.000000000000 56.996029638539 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000004 -6.040929 0.000000 + + 2 2 0 0 -2.049406 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.049406 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.568338 -37.142452 56.553499 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.040939 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.068085 0.000000 0.000000 0.150080 + 3 H 0.000000 0.000000 -3.972855 0.000000 0.000000 -0.150080 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 27 + neb: final energy -1.5304439945610755 + neb: running bead 28 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5810530816 4.50D-05 4.26D-05 46.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.581053081611 + One-electron energy = -3.379227641375 + Two-electron energy = 0.889709929799 + Nuclear repulsion energy = 0.908464629965 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5664 + 2 -0.0797 + 3 0.6412 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.663914D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.552093 2 H s 3 0.552093 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.972226D-02 + MO Center= 0.0D+00, 0.0D+00, 3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 6.411785D-01 + MO Center= 0.0D+00, 0.0D+00, -1.6D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.179135 2 H s 3 -1.179135 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 56.756810880306 0.000000000000 0.000000000000 + 0.000000000000 56.756810880306 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000002 -6.069477 0.000000 + + 2 2 0 0 -2.026622 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.026622 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.694568 -37.488115 56.316137 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.069481 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.307336 0.000000 0.000000 0.052692 + 3 H 0.000000 0.000000 -3.762146 0.000000 0.000000 -0.052692 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 28 + neb: final energy -1.5810530816110580 + neb: running bead 29 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840876553 2.04D-05 1.83D-05 46.0 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087655332 + One-electron energy = -3.426119676716 + Two-electron energy = 0.889260163080 + Nuclear repulsion energy = 0.952771858304 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5903 + 2 -0.0796 + 3 0.7010 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.903414D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545828 2 H s 3 0.545828 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.961357D-02 + MO Center= 0.0D+00, 0.0D+00, 3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.009622D-01 + MO Center= 0.0D+00, 0.0D+00, -1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246610 2 H s 3 -1.246610 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 62.761405079572 0.000000000000 0.000000000000 + 0.000000000000 62.761405079572 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000001 -6.396305 0.000000 + + 2 2 0 0 -2.019721 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019721 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725804 -41.562252 62.274110 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.396306 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.525467 0.000000 0.000000 -0.000314 + 3 H 0.000000 0.000000 -3.870839 0.000000 0.000000 0.000313 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 29 + neb: final energy -1.5840876553321546 + neb: running bead 30 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.1s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877378 3.53D-05 3.52D-05 46.1 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087737848 + One-electron energy = -3.404566369116 + Two-electron energy = 0.878633217902 + Nuclear repulsion energy = 0.941845413367 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902157D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.545859 2 H s 3 0.545859 3 H s + + Vector 2 Occ=1.000000D+00 E=-7.956563D-02 + MO Center= 0.0D+00, 0.0D+00, 3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000000 1 H s + + Vector 3 Occ=0.000000D+00 E= 7.006397D-01 + MO Center= 0.0D+00, 0.0D+00, -1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.246235 2 H s 3 -1.246235 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.477600859814 0.000000000000 0.000000000000 + 0.000000000000 69.477600859814 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 0.00 0.00 + 3 H 1 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -6.734607 0.000000 + + 2 2 0 0 -2.019757 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019757 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725648 -46.004454 68.938160 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 6.734607 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 -2.694338 0.000000 0.000000 0.000006 + 3 H 0.000000 0.000000 -4.040269 0.000000 0.000000 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 30 + neb: final energy -1.5840877378475551 + neb: sum0a,sum0b,sum0,sum0_old= 8.2668695566178729E-003 8.2600603842718015E-003 8.2600603842718015E-003 8.2668695566178729E-003 2 T 2.5000000000000005E-002 + neb: imax,Gmax= 39 2.1398549240338870E-002 + + neb: Path Energy # 29 + neb: ---------------------------- + neb: 1 -1.5829965516097035 + neb: 2 -1.5840877352793665 + neb: 3 -1.5840877407986382 + neb: 4 -1.5840553224786547 + neb: 5 -1.5684444213193220 + neb: 6 -1.4986330171865760 + neb: 7 -1.4322325910510014 + neb: 8 -1.3746551404139713 + neb: 9 -1.3246740421281098 + neb: 10 -1.2815662821523852 + neb: 11 -1.2448131076892130 + neb: 12 -1.2138060118571761 + neb: 13 -1.1878453621578977 + neb: 14 -1.1662282242363411 + neb: 15 -1.1483182643155936 + neb: 16 -1.1335707614952393 + neb: 17 -1.1215211201950035 + neb: 18 -1.1118535146883375 + neb: 19 -1.1040459363474024 + neb: 20 -1.0979695454161498 + neb: 21 -1.0935443112904866 + neb: 22 -1.0916279426949198 + neb: 23 -1.2952778165982695 + neb: 24 -1.3437978741624694 + neb: 25 -1.4012854877897944 + neb: 26 -1.4648872510775297 + neb: 27 -1.5304439945610755 + neb: 28 -1.5810530816110580 + neb: 29 -1.5840876553321546 + neb: 30 -1.5840877378475551 + neb: 31 -1.5829965516095337 + neb: + neb: NEB Path Energy + neb: Energy (au) + neb: -0.109E+01 * * * * + neb: : * * + neb: : * * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : * + neb: : + neb: : * + neb: : * + neb: : * + neb: -0.158E+01 * * * * * + neb: |....................................|....................................| + neb: 0.100E+01 0.160E+02 0.310E+02 + neb: Path + + XYZ FILE for bead_list:bead + ------------------------------------------ + 3 +energy= -1.582997 +H 0.000000 0.000000 2.248666 +H 0.000000 0.000000 1.502666 +H 0.000000 0.000000 -3.751332 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.132002 +H 0.000000 0.000000 1.419717 +H 0.000000 0.000000 -3.551718 + 3 +energy= -1.584088 +H 0.000000 0.000000 2.033551 +H 0.000000 0.000000 1.321327 +H 0.000000 0.000000 -3.354877 + 3 +energy= -1.584055 +H 0.000000 0.000000 1.940306 +H 0.000000 0.000000 1.222411 +H 0.000000 0.000000 -3.162717 + 3 +energy= -1.568444 +H 0.000000 0.000000 1.907096 +H 0.000000 0.000000 1.053740 +H 0.000000 0.000000 -2.960837 + 3 +energy= -1.498633 +H 0.000000 0.000000 2.025423 +H 0.000000 0.000000 0.910891 +H 0.000000 0.000000 -2.936313 + 3 +energy= -1.432233 +H 0.000000 0.000000 2.123592 +H 0.000000 0.000000 0.800198 +H 0.000000 0.000000 -2.923790 + 3 +energy= -1.374655 +H 0.000000 0.000000 2.211368 +H 0.000000 0.000000 0.701987 +H 0.000000 0.000000 -2.913356 + 3 +energy= -1.324674 +H 0.000000 0.000000 2.294517 +H 0.000000 0.000000 0.608625 +H 0.000000 0.000000 -2.903142 + 3 +energy= -1.281566 +H 0.000000 0.000000 2.375183 +H 0.000000 0.000000 0.517236 +H 0.000000 0.000000 -2.892419 + 3 +energy= -1.244813 +H 0.000000 0.000000 2.454095 +H 0.000000 0.000000 0.426659 +H 0.000000 0.000000 -2.880754 + 3 +energy= -1.213806 +H 0.000000 0.000000 2.531516 +H 0.000000 0.000000 0.336286 +H 0.000000 0.000000 -2.867802 + 3 +energy= -1.187845 +H 0.000000 0.000000 2.607550 +H 0.000000 0.000000 0.245693 +H 0.000000 0.000000 -2.853243 + 3 +energy= -1.166228 +H 0.000000 0.000000 2.682201 +H 0.000000 0.000000 0.154567 +H 0.000000 0.000000 -2.836768 + 3 +energy= -1.148318 +H 0.000000 0.000000 2.755346 +H 0.000000 0.000000 0.062711 +H 0.000000 0.000000 -2.818057 + 3 +energy= -1.133571 +H 0.000000 0.000000 2.826678 +H 0.000000 0.000000 -0.029919 +H 0.000000 0.000000 -2.796759 + 3 +energy= -1.121521 +H 0.000000 0.000000 2.895685 +H 0.000000 0.000000 -0.123210 +H 0.000000 0.000000 -2.772474 + 3 +energy= -1.111854 +H 0.000000 0.000000 2.959486 +H 0.000000 0.000000 -0.217635 +H 0.000000 0.000000 -2.741851 + 3 +energy= -1.104046 +H 0.000000 0.000000 3.020729 +H 0.000000 0.000000 -0.312357 +H 0.000000 0.000000 -2.708372 + 3 +energy= -1.097970 +H 0.000000 0.000000 3.076120 +H 0.000000 0.000000 -0.407552 +H 0.000000 0.000000 -2.668568 + 3 +energy= -1.093544 +H 0.000000 0.000000 3.124852 +H 0.000000 0.000000 -0.503165 +H 0.000000 0.000000 -2.621687 + 3 +energy= -1.091628 +H 0.000000 0.000000 3.157839 +H 0.000000 0.000000 -0.597235 +H 0.000000 0.000000 -2.560605 + 3 +energy= -1.295278 +H 0.000000 0.000000 3.167300 +H 0.000000 0.000000 -0.683337 +H 0.000000 0.000000 -2.483963 + 3 +energy= -1.343798 +H 0.000000 0.000000 3.176502 +H 0.000000 0.000000 -0.780231 +H 0.000000 0.000000 -2.396271 + 3 +energy= -1.401285 +H 0.000000 0.000000 3.184334 +H 0.000000 0.000000 -0.881268 +H 0.000000 0.000000 -2.303066 + 3 +energy= -1.464887 +H 0.000000 0.000000 3.189981 +H 0.000000 0.000000 -0.984345 +H 0.000000 0.000000 -2.205636 + 3 +energy= -1.530444 +H 0.000000 0.000000 3.196726 +H 0.000000 0.000000 -1.094383 +H 0.000000 0.000000 -2.102343 + 3 +energy= -1.581053 +H 0.000000 0.000000 3.211830 +H 0.000000 0.000000 -1.220989 +H 0.000000 0.000000 -1.990841 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.384778 +H 0.000000 0.000000 -1.336419 +H 0.000000 0.000000 -2.048359 + 3 +energy= -1.584088 +H 0.000000 0.000000 3.563799 +H 0.000000 0.000000 -1.425782 +H 0.000000 0.000000 -2.138017 + 3 +energy= -1.582997 +H 0.000000 0.000000 3.751332 +H 0.000000 0.000000 -1.502666 +H 0.000000 0.000000 -2.248666 + + + NEB Method + algorithm = 3 (QN Fixed Point - Damped Verlet) + maxiter = 100 + nbeads = 31 + nhist = 5 + natoms = 3 + system type = 0 + stepsize = 0.500E-01 + trust = 0.100E+00 + kbeads = 0.100E+00 + Gmax tolerance = 0.450E-03 + Grms tolerance = 0.300E-03 + Xmax tolerance = 0.180E-03 + Xrms tolerance = 0.120E-03 + First Replica = frozen + Last Replica = frozen + + + Step Intrinsic E Mid-Point E Minimum E Maximum E Gmax Grms Xrms Xmax Walltime + ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- -------- +@neb 29 -1.394122 -1.148318 -1.584088 -1.091628 0.02140 0.00544 0.00014 0.00002 46.1 + ok + + it,converged= 29 F + neb: iteration # 30 + neb: using fixed point + neb: ||,= 2.9317701400841567E-003 8.2600603842718015E-003 + neb: taking fixed point step, running internal beads + neb: running bead 2 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877353 1.79D-05 1.74D-05 46.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087735281 + One-electron energy = -3.405865355382 + Two-electron energy = 0.879302338672 + Nuclear repulsion energy = 0.942475281429 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7006 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.901946D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545865 1 H s 2 0.545865 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.956861D-02 + MO Center= 0.0D+00, 0.0D+00, -3.6D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.005856D-01 + MO Center= 0.0D+00, 0.0D+00, 1.8D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246172 1 H s 2 -1.246172 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 69.014378973603 0.000000000000 0.000000000000 + 0.000000000000 69.014378973603 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 6.711812 0.000000 + + 2 2 0 0 -2.019763 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019763 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725622 -45.697953 68.478534 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 4.028918 0.000000 0.000000 0.000060 + 2 H 0.000000 0.000000 2.682894 0.000000 0.000000 -0.000060 + 3 H 0.000000 0.000000 -6.711813 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 2 + neb: final energy -1.5840877352808063 + neb: running bead 3 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.800D+01 #integrals = 1.800D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840877408 2.48D-05 2.26D-05 46.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584087740795 + One-electron energy = -3.429531109925 + Two-electron energy = 0.891081960164 + Nuclear repulsion energy = 0.954361408965 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5902 + 2 -0.0796 + 3 0.7007 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.902207D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.545858 1 H s 2 0.545858 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.962285D-02 + MO Center= 0.0D+00, 0.0D+00, -3.4D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 7.006529D-01 + MO Center= 0.0D+00, 0.0D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.246250 1 H s 2 -1.246251 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 61.675055842792 0.000000000000 0.000000000000 + 0.000000000000 61.675055842792 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000001 6.339844 0.000000 + + 2 2 0 0 -2.019756 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.019756 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.725652 -40.843162 61.196196 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.842877 0.000000 0.000000 -0.000007 + 2 H 0.000000 0.000000 2.496969 0.000000 0.000000 0.000007 + 3 H 0.000000 0.000000 -6.339846 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 3 + neb: final energy -1.5840877407950997 + neb: running bead 4 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5840575798 2.28D-05 1.97D-05 46.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.584057579846 + One-electron energy = -3.448757798019 + Two-electron energy = 0.902983665359 + Nuclear repulsion energy = 0.961716552814 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5879 + 2 -0.0797 + 3 0.6947 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.878964D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.546442 1 H s 2 0.546442 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.969502D-02 + MO Center= 0.0D+00, 0.0D+00, -3.2D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 3 H s + + Vector 3 Occ=0.000000D+00 E= 6.947137D-01 + MO Center= 0.0D+00, 0.0D+00, 1.6D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.239366 1 H s 2 -1.239366 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 54.921068431889 0.000000000000 0.000000000000 + 0.000000000000 54.921068431889 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000002 5.976334 0.000000 + + 2 2 0 0 -2.020425 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.020425 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.722716 -36.366145 54.494648 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.666292 0.000000 0.000000 0.005819 + 2 H 0.000000 0.000000 2.310048 0.000000 0.000000 -0.005819 + 3 H 0.000000 0.000000 -5.976339 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 4 + neb: final energy -1.5840575798456982 + neb: running bead 5 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.5685775146 8.66D-05 8.58D-05 46.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.568577514613 + One-electron energy = -3.323018766217 + Two-electron energy = 0.893276385502 + Nuclear repulsion energy = 0.861164866102 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.5346 + 2 -0.0799 + 3 0.5664 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-5.346126D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.561301 1 H s 2 0.561301 2 H s + + Vector 2 Occ=1.000000D+00 E=-7.994015D-02 + MO Center= 0.0D+00, 0.0D+00, -3.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999998 3 H s + + Vector 3 Occ=0.000000D+00 E= 5.664342D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.100299 1 H s 2 -1.100303 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.620419650604 0.000000000000 0.000000000000 + 0.000000000000 48.620419650604 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 0.00 0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000015 5.594295 0.000000 + + 2 2 0 0 -2.035684 -0.649524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.035684 -0.649524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.649583 -31.945965 48.242919 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.602822 0.000000 0.000000 0.102637 + 2 H 0.000000 0.000000 1.991506 0.000000 0.000000 -0.102637 + 3 H 0.000000 0.000000 -5.594327 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 5 + neb: final energy -1.5685775146126331 + neb: running bead 6 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1.4987459502 3.12D-06 3.11D-06 46.5 + + + Final ROHF results + ------------------ + + Total SCF energy = -1.498745950231 + One-electron energy = -3.068048922684 + Two-electron energy = 0.850110034178 + Nuclear repulsion energy = 0.719192938274 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -0.4502 + 2 -0.0802 + 3 0.3888 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-4.501502D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.590925 1 H s 2 0.590925 2 H s + + Vector 2 Occ=1.000000D+00 E=-8.023104D-02 + MO Center= 0.0D+00, 0.0D+00, -2.9D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.999996 3 H s + + Vector 3 Occ=0.000000D+00 E= 3.887949D-01 + MO Center= 0.0D+00, 0.0D+00, 1.5D+00, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.938121 1 H s 2 -0.938130 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 48.763714249511 0.000000000000 0.000000000000 + 0.000000000000 48.763714249511 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 1.00 1.00 + 2 H 1 1.00 1.00 + 3 H 1 1.00 1.00 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.00 0.00 + 2 H 1 -0.00 -0.00 + 3 H 1 1.00 1.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 -1.000000 3.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000028 5.547805 -0.000000 + + 2 2 0 0 -2.055896 -0.649523 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.055896 -0.649523 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -1.517867 -31.428475 48.385101 + + + Parallel integral file used 1 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H 0.000000 0.000000 3.826681 0.000000 0.000000 0.164035 + 2 H 0.000000 0.000000 1.721208 0.000000 0.000000 -0.164035 + 3 H 0.000000 0.000000 -5.547888 0.000000 0.000000 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + neb: finished bead 6 + neb: final energy -1.4987459502314300 + neb: running bead 7 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 3 + atoms = 3 + closed shells = 1 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + output vectors = ./mcscf_lih2_sto3g_neb_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + + + + Forming initial guess at 46.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 46.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 2.000D+01 #integrals = 2.000D+01 #direct = 0.0% #cached =100.0% + + + Integral file = ./mcscf_lih2_sto3g_neb_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + 0 too many open files + ------------------------------------------------------------------------ + vectors: eaf_open failed 0 + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + current input line : + 43: task scf neb ignore + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + For more information see the NWChem manual at https://nwchemgit.github.io + + + For further details see manual section: +0:vectors: eaf_open failed:Received an Error in Communication +-------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0 +with errorcode -1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F index 98a08dc84f..e8c4da0b21 100644 --- a/src/util/util_file_name.F +++ b/src/util/util_file_name.F @@ -864,6 +864,9 @@ c write(6,*) ga_nodeid(), 'avail0 ',avail0 c write(6,*) ga_nodeid(),': toolarge ',toolarge if(toolarge.gt.0) then nuse=ga_nnodes() + if (io_node) then + ierr=eaf_close(fd) + endif else 1025 call ga_sync() if(ierr.ne.0) call errquit('utilscratchavail: eaf_open',ierr,